./iterations/neb0_image03_iter47_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 22:39:57
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.231 0.480- 5 1.64 6 1.64
2 0.531 0.475 0.386- 6 1.64 8 1.66
3 0.333 0.374 0.661- 5 1.63 7 1.64
4 0.315 0.621 0.584- 18 0.96 7 1.66
5 0.331 0.239 0.568- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.591 0.331 0.435- 11 1.48 12 1.50 2 1.64 1 1.64
7 0.273 0.520 0.707- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.526 0.641 0.390- 15 1.48 17 1.51 16 1.51 2 1.66
9 0.328 0.121 0.658- 5 1.48
10 0.214 0.240 0.477- 5 1.49
11 0.660 0.262 0.323- 6 1.48
12 0.686 0.348 0.549- 6 1.50
13 0.125 0.515 0.720- 7 1.49
14 0.339 0.560 0.834- 7 1.48
15 0.389 0.694 0.378- 8 1.48
16 0.602 0.693 0.271- 8 1.51
17 0.586 0.689 0.520- 8 1.51
18 0.312 0.717 0.591- 4 0.96
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)
0.468275110 0.231082940 0.479891280
0.531225520 0.475291630 0.386096740
0.332946880 0.373910360 0.661325470
0.314762680 0.621337640 0.583526590
0.330584090 0.239480580 0.568379970
0.590934870 0.330694370 0.434947520
0.273008770 0.519602210 0.707420360
0.526333980 0.640726610 0.390102780
0.328348450 0.121456530 0.658045960
0.213714740 0.240357410 0.476518830
0.659962670 0.262244440 0.322742390
0.685865790 0.347713970 0.549383330
0.125065950 0.514960500 0.719610770
0.339321870 0.559591330 0.833682150
0.389290190 0.694277910 0.378113250
0.601644440 0.693181710 0.270508530
0.586303590 0.689233190 0.519607090
0.312496530 0.717374660 0.591154970
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)
0.46827511 0.23108294 0.47989128
0.53122552 0.47529163 0.38609674
0.33294688 0.37391036 0.66132547
0.31476268 0.62133764 0.58352659
0.33058409 0.23948058 0.56837997
0.59093487 0.33069437 0.43494752
0.27300877 0.51960221 0.70742036
0.52633398 0.64072661 0.39010278
0.32834845 0.12145653 0.65804596
0.21371474 0.24035741 0.47651883
0.65996267 0.26224444 0.32274239
0.68586579 0.34771397 0.54938333
0.12506595 0.51496050 0.71961077
0.33932187 0.55959133 0.83368215
0.38929019 0.69427791 0.37811325
0.60164444 0.69318171 0.27050853
0.58630359 0.68923319 0.51960709
0.31249653 0.71737466 0.59115497
position of ions in cartesian coordinates (Angst):
4.68275110 2.31082940 4.79891280
5.31225520 4.75291630 3.86096740
3.32946880 3.73910360 6.61325470
3.14762680 6.21337640 5.83526590
3.30584090 2.39480580 5.68379970
5.90934870 3.30694370 4.34947520
2.73008770 5.19602210 7.07420360
5.26333980 6.40726610 3.90102780
3.28348450 1.21456530 6.58045960
2.13714740 2.40357410 4.76518830
6.59962670 2.62244440 3.22742390
6.85865790 3.47713970 5.49383330
1.25065950 5.14960500 7.19610770
3.39321870 5.59591330 8.33682150
3.89290190 6.94277910 3.78113250
6.01644440 6.93181710 2.70508530
5.86303590 6.89233190 5.19607090
3.12496530 7.17374660 5.91154970
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4059 (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) : 0.3682595E+03 (-0.1432221E+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 = 992.76154575
-Hartree energ DENC = -2785.93456053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07447886
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00595016
eigenvalues EBANDS = -271.36083225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.25949965 eV
energy without entropy = 368.26544981 energy(sigma->0) = 368.26148304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3641861E+03 (-0.3509740E+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 = 992.76154575
-Hartree energ DENC = -2785.93456053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07447886
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144998
eigenvalues EBANDS = -635.55428927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.07344278 eV
energy without entropy = 4.07199280 energy(sigma->0) = 4.07295945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9930509E+02 (-0.9896776E+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 = 992.76154575
-Hartree energ DENC = -2785.93456053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07447886
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02083106
eigenvalues EBANDS = -734.87876273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.23164961 eV
energy without entropy = -95.25248067 energy(sigma->0) = -95.23859330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4806989E+01 (-0.4796731E+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 = 992.76154575
-Hartree energ DENC = -2785.93456053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07447886
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03163603
eigenvalues EBANDS = -739.69655669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.03863860 eV
energy without entropy = -100.07027463 energy(sigma->0) = -100.04918394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9410216E-01 (-0.9406316E-01)
number of electron 50.0000027 magnetization
augmentation part 2.6748817 magnetization
Broyden mixing:
rms(total) = 0.22243E+01 rms(broyden)= 0.22232E+01
rms(prec ) = 0.27352E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2785.93456053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07447886
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03086851
eigenvalues EBANDS = -739.78989133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13274075 eV
energy without entropy = -100.16360926 energy(sigma->0) = -100.14303026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8599366E+01 (-0.3055408E+01)
number of electron 50.0000025 magnetization
augmentation part 2.1171543 magnetization
Broyden mixing:
rms(total) = 0.11646E+01 rms(broyden)= 0.11642E+01
rms(prec ) = 0.13014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
1.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2889.15599751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.76254289
PAW double counting = 3106.13402686 -3044.55217826
entropy T*S EENTRO = 0.02813607
eigenvalues EBANDS = -633.14660150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.53337451 eV
energy without entropy = -91.56151058 energy(sigma->0) = -91.54275320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8495876E+00 (-0.1839726E+00)
number of electron 50.0000025 magnetization
augmentation part 2.0279890 magnetization
Broyden mixing:
rms(total) = 0.48191E+00 rms(broyden)= 0.48185E+00
rms(prec ) = 0.59168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
1.1422 1.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2916.37905658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.88212817
PAW double counting = 4738.72069330 -4677.26410319
entropy T*S EENTRO = 0.02722141
eigenvalues EBANDS = -607.06736697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68378692 eV
energy without entropy = -90.71100833 energy(sigma->0) = -90.69286072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4035006E+00 (-0.5641216E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0504472 magnetization
Broyden mixing:
rms(total) = 0.16499E+00 rms(broyden)= 0.16498E+00
rms(prec ) = 0.23081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.1958 1.1050 1.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2931.94087143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.12710025
PAW double counting = 5456.21068379 -5394.75861068
entropy T*S EENTRO = 0.02669189
eigenvalues EBANDS = -592.34197711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28028636 eV
energy without entropy = -90.30697824 energy(sigma->0) = -90.28918365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9549540E-01 (-0.1380951E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0539852 magnetization
Broyden mixing:
rms(total) = 0.43404E-01 rms(broyden)= 0.43380E-01
rms(prec ) = 0.91065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
2.3722 1.1118 1.1118 1.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2948.32377532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14969302
PAW double counting = 5754.72219660 -5693.32312338
entropy T*S EENTRO = 0.02701923
eigenvalues EBANDS = -576.83349804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18479096 eV
energy without entropy = -90.21181019 energy(sigma->0) = -90.19379737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8418774E-02 (-0.5001971E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0426328 magnetization
Broyden mixing:
rms(total) = 0.33739E-01 rms(broyden)= 0.33723E-01
rms(prec ) = 0.58434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5543
2.3021 2.3021 0.9127 1.1273 1.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2957.74351658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53301618
PAW double counting = 5789.22295117 -5727.83786604
entropy T*S EENTRO = 0.02648611
eigenvalues EBANDS = -567.77413997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17637219 eV
energy without entropy = -90.20285830 energy(sigma->0) = -90.18520089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3537353E-02 (-0.8537997E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0462498 magnetization
Broyden mixing:
rms(total) = 0.12801E-01 rms(broyden)= 0.12797E-01
rms(prec ) = 0.33124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5616
2.6781 2.1382 0.9988 1.1704 1.1921 1.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2959.01407418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47827636
PAW double counting = 5731.43903902 -5670.01594821
entropy T*S EENTRO = 0.02696704
eigenvalues EBANDS = -566.49086650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17990954 eV
energy without entropy = -90.20687657 energy(sigma->0) = -90.18889855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3013435E-02 (-0.6096740E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0493288 magnetization
Broyden mixing:
rms(total) = 0.13275E-01 rms(broyden)= 0.13268E-01
rms(prec ) = 0.24218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
2.7765 2.6358 0.9634 1.1766 1.1766 1.0698 1.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2961.64914634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55115366
PAW double counting = 5730.33222901 -5668.89674415
entropy T*S EENTRO = 0.02761383
eigenvalues EBANDS = -563.94472592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18292297 eV
energy without entropy = -90.21053681 energy(sigma->0) = -90.19212759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3017492E-02 (-0.1453425E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0478399 magnetization
Broyden mixing:
rms(total) = 0.78497E-02 rms(broyden)= 0.78476E-02
rms(prec ) = 0.15430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6907
3.6900 2.4235 2.2055 0.9291 1.0877 1.0877 1.0510 1.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2962.63995705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54416015
PAW double counting = 5717.45263514 -5656.01390839
entropy T*S EENTRO = 0.02704414
eigenvalues EBANDS = -562.95261141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18594047 eV
energy without entropy = -90.21298460 energy(sigma->0) = -90.19495518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3521823E-02 (-0.1192544E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0467015 magnetization
Broyden mixing:
rms(total) = 0.53916E-02 rms(broyden)= 0.53894E-02
rms(prec ) = 0.90361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7064
4.3507 2.4342 2.4342 1.1503 1.1503 1.0260 0.8820 0.9649 0.9649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2964.17623497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58537565
PAW double counting = 5731.48599689 -5670.04773094
entropy T*S EENTRO = 0.02670098
eigenvalues EBANDS = -561.46026684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18946229 eV
energy without entropy = -90.21616327 energy(sigma->0) = -90.19836262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2536485E-02 (-0.3261871E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0462849 magnetization
Broyden mixing:
rms(total) = 0.36890E-02 rms(broyden)= 0.36883E-02
rms(prec ) = 0.59266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7735
5.2507 2.6773 2.2049 1.0605 1.0605 1.3653 1.1309 1.1309 0.9685 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2964.53025404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58723423
PAW double counting = 5730.33796867 -5668.90141845
entropy T*S EENTRO = 0.02661288
eigenvalues EBANDS = -561.10883900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19199877 eV
energy without entropy = -90.21861166 energy(sigma->0) = -90.20086974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1429904E-02 (-0.3314524E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0474744 magnetization
Broyden mixing:
rms(total) = 0.20250E-02 rms(broyden)= 0.20224E-02
rms(prec ) = 0.34771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8990
6.2460 2.9519 2.5370 1.8349 1.0482 1.0482 1.1223 1.1223 0.9123 1.0327
1.0327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2964.45596504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57352301
PAW double counting = 5725.67193858 -5664.23278733
entropy T*S EENTRO = 0.02664189
eigenvalues EBANDS = -561.17347673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19342868 eV
energy without entropy = -90.22007057 energy(sigma->0) = -90.20230931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.1079853E-02 (-0.9586036E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0473096 magnetization
Broyden mixing:
rms(total) = 0.15810E-02 rms(broyden)= 0.15806E-02
rms(prec ) = 0.21464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9656
6.7859 3.2811 2.4130 2.4130 1.0819 1.0819 1.1649 1.1649 1.1906 1.1906
0.9098 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2964.57069371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57598230
PAW double counting = 5728.74990850 -5667.31233259
entropy T*S EENTRO = 0.02638566
eigenvalues EBANDS = -561.06045564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19450853 eV
energy without entropy = -90.22089419 energy(sigma->0) = -90.20330375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4017420E-03 (-0.1017792E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0472170 magnetization
Broyden mixing:
rms(total) = 0.90890E-03 rms(broyden)= 0.90752E-03
rms(prec ) = 0.12596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9743
7.0787 3.9326 2.6074 2.1560 1.6858 1.0632 1.0632 1.1009 1.1009 0.9182
0.9324 1.0133 1.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2964.50848730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57188786
PAW double counting = 5728.72070307 -5667.28258346
entropy T*S EENTRO = 0.02612546
eigenvalues EBANDS = -561.11925285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19491027 eV
energy without entropy = -90.22103573 energy(sigma->0) = -90.20361876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7942525E-04 (-0.6749349E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0471703 magnetization
Broyden mixing:
rms(total) = 0.60830E-03 rms(broyden)= 0.60820E-03
rms(prec ) = 0.85542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9663
7.3290 4.0075 2.6425 2.0389 2.0389 1.1279 1.1279 1.1889 1.1889 1.0920
1.0920 0.9779 0.8698 0.8064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2964.50795876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57236347
PAW double counting = 5729.28096506 -5667.84299273
entropy T*S EENTRO = 0.02611083
eigenvalues EBANDS = -561.12017451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19498970 eV
energy without entropy = -90.22110053 energy(sigma->0) = -90.20369331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.6817647E-04 (-0.2232311E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0471659 magnetization
Broyden mixing:
rms(total) = 0.59654E-03 rms(broyden)= 0.59591E-03
rms(prec ) = 0.79825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9386
7.5633 4.2849 2.4709 2.4709 1.9838 1.0811 1.0811 1.2256 1.1578 1.1578
0.9160 0.9736 0.9736 0.8692 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2964.49470942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57205952
PAW double counting = 5729.02705078 -5667.58891580
entropy T*S EENTRO = 0.02609196
eigenvalues EBANDS = -561.13333186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19505788 eV
energy without entropy = -90.22114984 energy(sigma->0) = -90.20375520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2364652E-04 (-0.3729130E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0472171 magnetization
Broyden mixing:
rms(total) = 0.56051E-03 rms(broyden)= 0.56034E-03
rms(prec ) = 0.74276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9852
7.7103 4.8991 2.7724 2.5444 2.3139 1.4241 1.0159 1.0159 1.0583 1.0583
1.1190 1.1190 1.0033 1.0033 0.8534 0.8534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2964.47938146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57123222
PAW double counting = 5728.71371952 -5667.27542916
entropy T*S EENTRO = 0.02601483
eigenvalues EBANDS = -561.14793440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19508152 eV
energy without entropy = -90.22109635 energy(sigma->0) = -90.20375313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1348502E-04 (-0.4103314E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0472250 magnetization
Broyden mixing:
rms(total) = 0.38071E-03 rms(broyden)= 0.38047E-03
rms(prec ) = 0.52529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9377
7.7887 4.9872 2.9220 2.4265 2.3377 1.5167 0.9784 0.9784 1.0655 1.0655
1.1197 1.1197 0.9734 0.9734 0.8902 0.8987 0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2964.48256457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57152029
PAW double counting = 5728.83059710 -5667.39234657
entropy T*S EENTRO = 0.02592011
eigenvalues EBANDS = -561.14491831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19509501 eV
energy without entropy = -90.22101512 energy(sigma->0) = -90.20373504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2889062E-05 (-0.1961806E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0472250 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 992.76154575
-Hartree energ DENC = -2964.48617744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57169380
PAW double counting = 5728.84539003 -5667.40718918
entropy T*S EENTRO = 0.02587076
eigenvalues EBANDS = -561.14138281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19509790 eV
energy without entropy = -90.22096866 energy(sigma->0) = -90.20372148
--------------------------------------------------------------------------------------------------------
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 -79.6393 2 -79.5275 3 -79.7498 4 -79.6966 5 -93.1165
6 -93.0301 7 -93.0918 8 -92.4906 9 -39.7110 10 -39.7102
11 -39.5834 12 -39.5697 13 -39.6901 14 -39.7128 15 -39.3335
16 -39.2386 17 -39.4264 18 -44.1668
E-fermi : -5.6880 XC(G=0): -2.6288 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3283 2.00000
2 -24.0041 2.00000
3 -23.6159 2.00000
4 -23.2900 2.00000
5 -14.0947 2.00000
6 -13.4045 2.00000
7 -12.5538 2.00000
8 -11.4770 2.00000
9 -10.4184 2.00000
10 -10.0598 2.00000
11 -9.4625 2.00000
12 -9.3369 2.00000
13 -8.8258 2.00000
14 -8.6853 2.00000
15 -8.4478 2.00000
16 -8.1546 2.00000
17 -7.8300 2.00000
18 -7.3380 2.00000
19 -7.1737 2.00000
20 -7.0381 2.00000
21 -6.8120 2.00000
22 -6.2530 2.00048
23 -6.1029 2.01247
24 -6.0144 2.04318
25 -5.8351 1.94326
26 -0.0047 0.00000
27 0.2000 0.00000
28 0.4207 0.00000
29 0.6409 0.00000
30 0.8741 0.00000
31 1.2606 0.00000
32 1.3642 0.00000
33 1.4312 0.00000
34 1.5947 0.00000
35 1.7653 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3288 2.00000
2 -24.0046 2.00000
3 -23.6164 2.00000
4 -23.2905 2.00000
5 -14.0950 2.00000
6 -13.4048 2.00000
7 -12.5542 2.00000
8 -11.4776 2.00000
9 -10.4170 2.00000
10 -10.0609 2.00000
11 -9.4638 2.00000
12 -9.3381 2.00000
13 -8.8252 2.00000
14 -8.6851 2.00000
15 -8.4482 2.00000
16 -8.1552 2.00000
17 -7.8308 2.00000
18 -7.3388 2.00000
19 -7.1749 2.00000
20 -7.0408 2.00000
21 -6.8132 2.00000
22 -6.2538 2.00047
23 -6.0978 2.01359
24 -6.0167 2.04213
25 -5.8394 1.95651
26 0.0987 0.00000
27 0.2820 0.00000
28 0.4212 0.00000
29 0.6421 0.00000
30 0.7765 0.00000
31 1.0005 0.00000
32 1.3399 0.00000
33 1.3936 0.00000
34 1.6556 0.00000
35 1.8877 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3288 2.00000
2 -24.0045 2.00000
3 -23.6164 2.00000
4 -23.2906 2.00000
5 -14.0940 2.00000
6 -13.4048 2.00000
7 -12.5567 2.00000
8 -11.4775 2.00000
9 -10.4136 2.00000
10 -10.0602 2.00000
11 -9.4628 2.00000
12 -9.3443 2.00000
13 -8.8247 2.00000
14 -8.6867 2.00000
15 -8.4493 2.00000
16 -8.1560 2.00000
17 -7.8315 2.00000
18 -7.3370 2.00000
19 -7.1699 2.00000
20 -7.0377 2.00000
21 -6.8110 2.00000
22 -6.2550 2.00046
23 -6.1047 2.01210
24 -6.0157 2.04260
25 -5.8307 1.92909
26 -0.0205 0.00000
27 0.2469 0.00000
28 0.3815 0.00000
29 0.6500 0.00000
30 0.9657 0.00000
31 1.0447 0.00000
32 1.1792 0.00000
33 1.5265 0.00000
34 1.6398 0.00000
35 1.6635 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3289 2.00000
2 -24.0045 2.00000
3 -23.6165 2.00000
4 -23.2905 2.00000
5 -14.0950 2.00000
6 -13.4046 2.00000
7 -12.5543 2.00000
8 -11.4776 2.00000
9 -10.4181 2.00000
10 -10.0606 2.00000
11 -9.4634 2.00000
12 -9.3369 2.00000
13 -8.8260 2.00000
14 -8.6860 2.00000
15 -8.4479 2.00000
16 -8.1548 2.00000
17 -7.8324 2.00000
18 -7.3387 2.00000
19 -7.1746 2.00000
20 -7.0390 2.00000
21 -6.8114 2.00000
22 -6.2540 2.00047
23 -6.1044 2.01215
24 -6.0142 2.04329
25 -5.8366 1.94817
26 0.0798 0.00000
27 0.2592 0.00000
28 0.4221 0.00000
29 0.6118 0.00000
30 0.7809 0.00000
31 1.1774 0.00000
32 1.3316 0.00000
33 1.4131 0.00000
34 1.5875 0.00000
35 1.7148 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3288 2.00000
2 -24.0046 2.00000
3 -23.6163 2.00000
4 -23.2905 2.00000
5 -14.0940 2.00000
6 -13.4049 2.00000
7 -12.5566 2.00000
8 -11.4775 2.00000
9 -10.4120 2.00000
10 -10.0608 2.00000
11 -9.4637 2.00000
12 -9.3450 2.00000
13 -8.8236 2.00000
14 -8.6861 2.00000
15 -8.4491 2.00000
16 -8.1562 2.00000
17 -7.8318 2.00000
18 -7.3367 2.00000
19 -7.1701 2.00000
20 -7.0396 2.00000
21 -6.8118 2.00000
22 -6.2551 2.00045
23 -6.0989 2.01334
24 -6.0172 2.04191
25 -5.8346 1.94177
26 0.0402 0.00000
27 0.3449 0.00000
28 0.4418 0.00000
29 0.5846 0.00000
30 0.8233 0.00000
31 1.1454 0.00000
32 1.1993 0.00000
33 1.3508 0.00000
34 1.4682 0.00000
35 1.6447 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3288 2.00000
2 -24.0045 2.00000
3 -23.6165 2.00000
4 -23.2905 2.00000
5 -14.0940 2.00000
6 -13.4047 2.00000
7 -12.5568 2.00000
8 -11.4775 2.00000
9 -10.4130 2.00000
10 -10.0606 2.00000
11 -9.4633 2.00000
12 -9.3439 2.00000
13 -8.8243 2.00000
14 -8.6870 2.00000
15 -8.4487 2.00000
16 -8.1556 2.00000
17 -7.8329 2.00000
18 -7.3369 2.00000
19 -7.1699 2.00000
20 -7.0378 2.00000
21 -6.8098 2.00000
22 -6.2554 2.00045
23 -6.1056 2.01191
24 -6.0149 2.04295
25 -5.8315 1.93185
26 0.0410 0.00000
27 0.2753 0.00000
28 0.3874 0.00000
29 0.6812 0.00000
30 0.8797 0.00000
31 1.0397 0.00000
32 1.2741 0.00000
33 1.4570 0.00000
34 1.4907 0.00000
35 1.6466 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3287 2.00000
2 -24.0045 2.00000
3 -23.6163 2.00000
4 -23.2906 2.00000
5 -14.0950 2.00000
6 -13.4047 2.00000
7 -12.5543 2.00000
8 -11.4777 2.00000
9 -10.4165 2.00000
10 -10.0611 2.00000
11 -9.4643 2.00000
12 -9.3376 2.00000
13 -8.8249 2.00000
14 -8.6852 2.00000
15 -8.4478 2.00000
16 -8.1549 2.00000
17 -7.8325 2.00000
18 -7.3385 2.00000
19 -7.1748 2.00000
20 -7.0408 2.00000
21 -6.8121 2.00000
22 -6.2539 2.00047
23 -6.0985 2.01343
24 -6.0157 2.04260
25 -5.8405 1.95962
26 0.1367 0.00000
27 0.2947 0.00000
28 0.5192 0.00000
29 0.6320 0.00000
30 0.8733 0.00000
31 0.9872 0.00000
32 1.1811 0.00000
33 1.3445 0.00000
34 1.5708 0.00000
35 1.7794 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3283 2.00000
2 -24.0041 2.00000
3 -23.6159 2.00000
4 -23.2902 2.00000
5 -14.0938 2.00000
6 -13.4045 2.00000
7 -12.5564 2.00000
8 -11.4771 2.00000
9 -10.4113 2.00000
10 -10.0607 2.00000
11 -9.4640 2.00000
12 -9.3443 2.00000
13 -8.8229 2.00000
14 -8.6860 2.00000
15 -8.4482 2.00000
16 -8.1554 2.00000
17 -7.8328 2.00000
18 -7.3360 2.00000
19 -7.1696 2.00000
20 -7.0389 2.00000
21 -6.8102 2.00000
22 -6.2548 2.00046
23 -6.0992 2.01329
24 -6.0160 2.04243
25 -5.8349 1.94263
26 0.0894 0.00000
27 0.3297 0.00000
28 0.4509 0.00000
29 0.6075 0.00000
30 0.9385 0.00000
31 1.1427 0.00000
32 1.2234 0.00000
33 1.3744 0.00000
34 1.4228 0.00000
35 1.7381 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
13.669 -16.748 -0.051 -0.021 0.008 0.064 0.027 -0.010
-16.748 20.550 0.064 0.027 -0.010 -0.081 -0.034 0.013
-0.051 0.064 -10.246 0.013 -0.038 12.656 -0.017 0.051
-0.021 0.027 0.013 -10.243 0.061 -0.017 12.652 -0.081
0.008 -0.010 -0.038 0.061 -10.329 0.051 -0.081 12.766
0.064 -0.081 12.656 -0.017 0.051 -15.552 0.023 -0.068
0.027 -0.034 -0.017 12.652 -0.081 0.023 -15.546 0.109
-0.010 0.013 0.051 -0.081 12.766 -0.068 0.109 -15.699
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.177 0.074 -0.028 0.072 0.030 -0.011
0.572 0.141 0.164 0.069 -0.026 0.033 0.014 -0.005
0.177 0.164 2.284 -0.025 0.074 0.291 -0.017 0.052
0.074 0.069 -0.025 2.288 -0.123 -0.017 0.288 -0.084
-0.028 -0.026 0.074 -0.123 2.446 0.052 -0.084 0.403
0.072 0.033 0.291 -0.017 0.052 0.042 -0.005 0.015
0.030 0.014 -0.017 0.288 -0.084 -0.005 0.042 -0.023
-0.011 -0.005 0.052 -0.084 0.403 0.015 -0.023 0.074
------------------------ 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 -72.34631 1193.13110 -128.02535 -73.45093 -54.05150 -654.73426
Hartree 714.43488 1557.00236 693.04093 -53.97544 -38.99397 -469.54171
E(xc) -204.59245 -203.35430 -204.53768 -0.00939 -0.03406 -0.42532
Local -1236.78089 -3284.30170 -1161.62302 125.58788 93.99535 1111.22459
n-local 17.01233 15.83093 15.92007 -0.73785 -0.12400 0.31757
augment 8.10258 5.53950 8.21418 0.14807 -0.03946 0.48280
Kinetic 764.54790 705.57485 767.25191 3.21591 -0.92980 11.57251
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0889055 -3.0442014 -2.2258938 0.7782380 -0.1774391 -1.1038292
in kB -3.3467970 -4.8773504 -3.5662766 1.2468752 -0.2842890 -1.7685301
external PRESSURE = -3.9301413 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
-----------------------------------------------------------------------------------------------
-.424E+02 0.199E+03 0.637E+02 0.457E+02 -.220E+03 -.724E+02 -.335E+01 0.207E+02 0.868E+01 -.120E-02 -.120E-03 0.638E-03
-.510E+02 -.406E+02 0.140E+03 0.401E+02 0.372E+02 -.151E+03 0.109E+02 0.334E+01 0.106E+02 -.154E-02 0.306E-02 0.442E-03
0.327E+02 0.592E+02 -.152E+03 -.200E+02 -.611E+02 0.162E+03 -.129E+02 0.209E+01 -.923E+01 -.134E-02 0.324E-02 0.130E-02
0.650E+02 -.133E+03 0.279E+02 -.564E+02 0.112E+03 -.555E+02 -.881E+01 0.209E+02 0.279E+02 -.147E-02 0.211E-04 -.333E-03
0.119E+03 0.140E+03 -.114E+02 -.122E+03 -.143E+03 0.112E+02 0.221E+01 0.213E+01 0.123E+00 -.571E-03 0.663E-03 0.627E-03
-.170E+03 0.594E+02 0.332E+02 0.174E+03 -.605E+02 -.331E+02 -.350E+01 0.124E+01 -.132E+00 -.367E-03 0.221E-03 0.345E-03
0.101E+03 -.514E+02 -.155E+03 -.102E+03 0.534E+02 0.157E+03 0.179E+01 -.198E+01 -.269E+01 -.243E-03 0.211E-02 -.276E-03
-.456E+02 -.144E+03 0.549E+02 0.452E+02 0.149E+03 -.554E+02 0.695E+00 -.457E+01 0.419E+00 -.164E-02 0.165E-02 0.282E-03
0.104E+02 0.422E+02 -.289E+02 -.104E+02 -.448E+02 0.308E+02 0.292E-01 0.253E+01 -.194E+01 -.139E-03 -.174E-03 0.174E-03
0.455E+02 0.157E+02 0.268E+02 -.481E+02 -.157E+02 -.288E+02 0.249E+01 -.131E-01 0.198E+01 -.127E-03 0.155E-03 0.699E-04
-.334E+02 0.245E+02 0.363E+02 0.349E+02 -.260E+02 -.388E+02 -.149E+01 0.149E+01 0.240E+01 0.639E-04 -.162E-04 -.179E-03
-.450E+02 0.317E+01 -.288E+02 0.469E+02 -.275E+01 0.312E+02 -.198E+01 -.328E+00 -.237E+01 0.120E-03 0.210E-03 0.266E-03
0.497E+02 -.435E+01 -.175E+02 -.530E+02 0.418E+01 0.178E+02 0.317E+01 0.764E-01 -.235E+00 0.289E-03 0.273E-03 0.592E-04
-.912E+01 -.165E+02 -.481E+02 0.106E+02 0.173E+02 0.510E+02 -.146E+01 -.861E+00 -.273E+01 -.240E-03 0.154E-03 -.176E-03
0.257E+02 -.309E+02 0.261E+02 -.288E+02 0.320E+02 -.266E+02 0.300E+01 -.112E+01 0.215E+00 -.110E-03 -.779E-04 0.236E-03
-.226E+02 -.241E+02 0.341E+02 0.241E+02 0.250E+02 -.362E+02 -.145E+01 -.106E+01 0.240E+01 -.206E-03 0.810E-04 0.301E-04
-.299E+02 -.287E+02 -.241E+02 0.311E+02 0.296E+02 0.264E+02 -.116E+01 -.948E+00 -.259E+01 -.327E-03 0.583E-04 0.272E-04
0.117E+02 -.105E+03 -.986E+01 -.119E+02 0.114E+03 0.104E+02 0.112E+00 -.849E+01 -.421E+00 -.732E-04 -.120E-02 -.580E-04
-----------------------------------------------------------------------------------------------
0.118E+02 -.351E+02 -.324E+02 0.249E-13 0.142E-13 0.533E-14 -.117E+02 0.351E+02 0.324E+02 -.914E-02 0.103E-01 0.348E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68275 2.31083 4.79891 0.001760 -0.026390 -0.008707
5.31226 4.75292 3.86097 0.051800 -0.051849 -0.003352
3.32947 3.73910 6.61325 -0.207516 0.164979 0.264755
3.14763 6.21338 5.83527 -0.153778 -0.362394 0.267358
3.30584 2.39481 5.68380 0.010875 -0.087127 -0.021420
5.90935 3.30694 4.34948 0.106363 0.139708 -0.067472
2.73009 5.19602 7.07420 0.176391 0.017710 -0.311667
5.26334 6.40727 3.90103 0.257802 0.165198 -0.107752
3.28348 1.21457 6.58046 -0.034955 -0.103580 0.051679
2.13715 2.40357 4.76519 -0.060491 0.027349 -0.016028
6.59963 2.62244 3.22742 -0.007510 0.056689 -0.100491
6.85866 3.47714 5.49383 -0.099171 0.088003 -0.016023
1.25066 5.14961 7.19611 -0.083809 -0.091714 0.088550
3.39322 5.59591 8.33682 -0.002479 -0.003102 0.151104
3.89290 6.94278 3.78113 -0.040893 -0.008051 -0.274493
6.01644 6.93182 2.70509 0.110957 -0.136317 0.253935
5.86304 6.89233 5.19607 0.049368 -0.017049 -0.283166
3.12497 7.17375 5.91155 -0.074714 0.227936 0.133192
-----------------------------------------------------------------------------------
total drift: 0.017467 -0.017892 -0.027024
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1950978961 eV
energy without entropy= -90.2209686577 energy(sigma->0) = -90.20372148
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.971 0.006 4.216
2 1.231 2.975 0.004 4.211
3 1.233 2.983 0.005 4.221
4 1.244 2.958 0.010 4.213
5 0.673 0.965 0.313 1.950
6 0.670 0.957 0.308 1.936
7 0.674 0.962 0.300 1.936
8 0.685 0.966 0.201 1.852
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.154 0.001 0.000 0.154
16 0.150 0.001 0.000 0.150
17 0.149 0.001 0.000 0.150
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.999
User time (sec): 159.223
System time (sec): 0.776
Elapsed time (sec): 160.195
Maximum memory used (kb): 887036.
Average memory used (kb): N/A
Minor page faults: 176001
Major page faults: 0
Voluntary context switches: 4015