./iterations/neb0_image01_iter50_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 22:48:18
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 0.241 0.472- 6 1.64 5 1.64
2 0.551 0.475 0.369- 6 1.64 8 1.64
3 0.334 0.380 0.658- 5 1.64 7 1.65
4 0.270 0.644 0.620- 18 0.97 7 1.65
5 0.328 0.249 0.559- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.515 0.723- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.530 0.638 0.374- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.319 0.125 0.641- 5 1.49
10 0.214 0.260 0.465- 5 1.49
11 0.671 0.256 0.326- 6 1.48
12 0.683 0.355 0.551- 6 1.49
13 0.120 0.492 0.746- 7 1.49
14 0.341 0.543 0.848- 7 1.49
15 0.388 0.671 0.346- 8 1.49
16 0.618 0.703 0.273- 8 1.49
17 0.565 0.690 0.510- 8 1.50
18 0.346 0.704 0.619- 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)
0.467677520 0.240585890 0.472351370
0.551387660 0.475346920 0.368523610
0.333908010 0.379840310 0.658231230
0.269917800 0.643756780 0.619774630
0.328339790 0.248929900 0.559005320
0.598206010 0.331269160 0.431090180
0.265415720 0.514804840 0.722730380
0.530032970 0.638245410 0.374215090
0.319225540 0.125226140 0.641034530
0.213532590 0.260193530 0.464865180
0.671278460 0.256107810 0.326175300
0.683039510 0.354802900 0.551366380
0.120401710 0.491704700 0.745696170
0.341340850 0.543320450 0.847553060
0.387621180 0.670798000 0.345819990
0.617887060 0.703240390 0.273010190
0.564822350 0.690190390 0.510368730
0.346051450 0.704154420 0.619246650
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)
0.46767752 0.24058589 0.47235137
0.55138766 0.47534692 0.36852361
0.33390801 0.37984031 0.65823123
0.26991780 0.64375678 0.61977463
0.32833979 0.24892990 0.55900532
0.59820601 0.33126916 0.43109018
0.26541572 0.51480484 0.72273038
0.53003297 0.63824541 0.37421509
0.31922554 0.12522614 0.64103453
0.21353259 0.26019353 0.46486518
0.67127846 0.25610781 0.32617530
0.68303951 0.35480290 0.55136638
0.12040171 0.49170470 0.74569617
0.34134085 0.54332045 0.84755306
0.38762118 0.67079800 0.34581999
0.61788706 0.70324039 0.27301019
0.56482235 0.69019039 0.51036873
0.34605145 0.70415442 0.61924665
position of ions in cartesian coordinates (Angst):
4.67677520 2.40585890 4.72351370
5.51387660 4.75346920 3.68523610
3.33908010 3.79840310 6.58231230
2.69917800 6.43756780 6.19774630
3.28339790 2.48929900 5.59005320
5.98206010 3.31269160 4.31090180
2.65415720 5.14804840 7.22730380
5.30032970 6.38245410 3.74215090
3.19225540 1.25226140 6.41034530
2.13532590 2.60193530 4.64865180
6.71278460 2.56107810 3.26175300
6.83039510 3.54802900 5.51366380
1.20401710 4.91704700 7.45696170
3.41340850 5.43320450 8.47553060
3.87621180 6.70798000 3.45819990
6.17887060 7.03240390 2.73010190
5.64822350 6.90190390 5.10368730
3.46051450 7.04154420 6.19246650
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4062 (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) : 0.3667303E+03 (-0.1429827E+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 = 879.00106072
-Hartree energ DENC = -2673.38673435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88150741
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00507000
eigenvalues EBANDS = -271.48524553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.73033624 eV
energy without entropy = 366.73540624 energy(sigma->0) = 366.73202624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3632725E+03 (-0.3498267E+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 = 879.00106072
-Hartree energ DENC = -2673.38673435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88150741
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00217797
eigenvalues EBANDS = -634.76498065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.45784909 eV
energy without entropy = 3.45567112 energy(sigma->0) = 3.45712310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9908597E+02 (-0.9874332E+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 = 879.00106072
-Hartree energ DENC = -2673.38673435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88150741
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02048233
eigenvalues EBANDS = -733.86925463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62812053 eV
energy without entropy = -95.64860286 energy(sigma->0) = -95.63494797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4574472E+01 (-0.4564832E+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 = 879.00106072
-Hartree energ DENC = -2673.38673435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88150741
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02641718
eigenvalues EBANDS = -738.44966112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20259217 eV
energy without entropy = -100.22900935 energy(sigma->0) = -100.21139789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9148507E-01 (-0.9143209E-01)
number of electron 50.0000092 magnetization
augmentation part 2.6722711 magnetization
Broyden mixing:
rms(total) = 0.22227E+01 rms(broyden)= 0.22217E+01
rms(prec ) = 0.27328E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2673.38673435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88150741
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02598137
eigenvalues EBANDS = -738.54071039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29407724 eV
energy without entropy = -100.32005862 energy(sigma->0) = -100.30273770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8617047E+01 (-0.3109593E+01)
number of electron 50.0000077 magnetization
augmentation part 2.1094652 magnetization
Broyden mixing:
rms(total) = 0.11687E+01 rms(broyden)= 0.11684E+01
rms(prec ) = 0.13020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2776.35782188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63848690
PAW double counting = 3106.31785618 -3044.73345862
entropy T*S EENTRO = 0.01865454
eigenvalues EBANDS = -632.19695943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67703040 eV
energy without entropy = -91.69568494 energy(sigma->0) = -91.68324858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8157591E+00 (-0.1830881E+00)
number of electron 50.0000075 magnetization
augmentation part 2.0228461 magnetization
Broyden mixing:
rms(total) = 0.48393E+00 rms(broyden)= 0.48387E+00
rms(prec ) = 0.59033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
1.1384 1.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2802.51903679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72443971
PAW double counting = 4732.29153522 -4670.81910528
entropy T*S EENTRO = 0.01749030
eigenvalues EBANDS = -607.19280643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86127134 eV
energy without entropy = -90.87876164 energy(sigma->0) = -90.86710144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3819165E+00 (-0.5596830E-01)
number of electron 50.0000076 magnetization
augmentation part 2.0458763 magnetization
Broyden mixing:
rms(total) = 0.16780E+00 rms(broyden)= 0.16778E+00
rms(prec ) = 0.22852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2066 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2817.56142924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96524646
PAW double counting = 5449.45239047 -5387.98279947
entropy T*S EENTRO = 0.01688010
eigenvalues EBANDS = -593.00585506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47935482 eV
energy without entropy = -90.49623492 energy(sigma->0) = -90.48498152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8563459E-01 (-0.1374868E-01)
number of electron 50.0000076 magnetization
augmentation part 2.0492509 magnetization
Broyden mixing:
rms(total) = 0.43007E-01 rms(broyden)= 0.42983E-01
rms(prec ) = 0.85462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
2.3636 1.1090 1.1090 1.4699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2833.63410634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99770717
PAW double counting = 5759.38742826 -5697.97362332
entropy T*S EENTRO = 0.01672047
eigenvalues EBANDS = -577.82405840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39372023 eV
energy without entropy = -90.41044070 energy(sigma->0) = -90.39929372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5749119E-02 (-0.4529874E-02)
number of electron 50.0000075 magnetization
augmentation part 2.0383417 magnetization
Broyden mixing:
rms(total) = 0.31602E-01 rms(broyden)= 0.31589E-01
rms(prec ) = 0.54100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
2.2799 2.2799 0.9074 1.1154 1.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2842.28858227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35944291
PAW double counting = 5793.43219092 -5732.03262138
entropy T*S EENTRO = 0.01646180
eigenvalues EBANDS = -569.51107501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38797111 eV
energy without entropy = -90.40443292 energy(sigma->0) = -90.39345838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3792840E-02 (-0.6776451E-03)
number of electron 50.0000075 magnetization
augmentation part 2.0403375 magnetization
Broyden mixing:
rms(total) = 0.14617E-01 rms(broyden)= 0.14615E-01
rms(prec ) = 0.32998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
2.6828 1.9581 1.0717 1.1077 1.2247 1.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2843.48435099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32040244
PAW double counting = 5742.80431393 -5681.37300439
entropy T*S EENTRO = 0.01633484
eigenvalues EBANDS = -568.31167171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39176395 eV
energy without entropy = -90.40809880 energy(sigma->0) = -90.39720890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3434141E-02 (-0.6692046E-03)
number of electron 50.0000075 magnetization
augmentation part 2.0446071 magnetization
Broyden mixing:
rms(total) = 0.12343E-01 rms(broyden)= 0.12333E-01
rms(prec ) = 0.22769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
2.6915 2.5571 0.9504 1.1307 1.1307 1.1039 1.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2845.86507167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38915752
PAW double counting = 5740.05450397 -5678.61002179
entropy T*S EENTRO = 0.01627714
eigenvalues EBANDS = -566.01625518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39519810 eV
energy without entropy = -90.41147524 energy(sigma->0) = -90.40062381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2847260E-02 (-0.1178100E-03)
number of electron 50.0000075 magnetization
augmentation part 2.0440706 magnetization
Broyden mixing:
rms(total) = 0.78014E-02 rms(broyden)= 0.78008E-02
rms(prec ) = 0.14793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6710
3.4752 2.5049 2.0627 0.9269 1.0889 1.0889 1.1104 1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2846.74440454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37282270
PAW double counting = 5719.77291554 -5658.32460341
entropy T*S EENTRO = 0.01626086
eigenvalues EBANDS = -565.12724842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39804536 eV
energy without entropy = -90.41430621 energy(sigma->0) = -90.40346564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2951372E-02 (-0.1645242E-03)
number of electron 50.0000075 magnetization
augmentation part 2.0422885 magnetization
Broyden mixing:
rms(total) = 0.61154E-02 rms(broyden)= 0.61115E-02
rms(prec ) = 0.95612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7225
4.3644 2.5411 2.3253 1.1459 1.1459 1.0669 0.8999 1.0063 1.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2848.22240598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41011943
PAW double counting = 5732.01872667 -5670.57186158
entropy T*S EENTRO = 0.01621501
eigenvalues EBANDS = -563.68800219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40099673 eV
energy without entropy = -90.41721174 energy(sigma->0) = -90.40640173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2228265E-02 (-0.4751002E-04)
number of electron 50.0000075 magnetization
augmentation part 2.0413352 magnetization
Broyden mixing:
rms(total) = 0.42682E-02 rms(broyden)= 0.42666E-02
rms(prec ) = 0.62834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7457
5.0680 2.6613 2.3144 1.0592 1.0592 1.3272 1.0852 1.0852 0.8987 0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2848.70171232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42112690
PAW double counting = 5735.64106728 -5674.19688292
entropy T*S EENTRO = 0.01618704
eigenvalues EBANDS = -563.21922290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40322499 eV
energy without entropy = -90.41941203 energy(sigma->0) = -90.40862067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1092248E-02 (-0.5644199E-04)
number of electron 50.0000075 magnetization
augmentation part 2.0428910 magnetization
Broyden mixing:
rms(total) = 0.34388E-02 rms(broyden)= 0.34355E-02
rms(prec ) = 0.48563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8125
5.6009 2.8983 2.6226 1.6447 0.9783 0.9783 1.1303 1.1303 1.0451 1.0451
0.8635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2848.66967937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41096157
PAW double counting = 5731.39734908 -5669.94951699
entropy T*S EENTRO = 0.01617677
eigenvalues EBANDS = -563.24582022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40431724 eV
energy without entropy = -90.42049401 energy(sigma->0) = -90.40970950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.9368314E-03 (-0.1783944E-04)
number of electron 50.0000075 magnetization
augmentation part 2.0431331 magnetization
Broyden mixing:
rms(total) = 0.21254E-02 rms(broyden)= 0.21247E-02
rms(prec ) = 0.27748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8025
6.2357 2.9577 2.4937 1.9740 0.9718 0.9718 1.1210 1.1210 0.9947 0.9947
0.9494 0.8442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2848.74377318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40983442
PAW double counting = 5732.56444651 -5671.11657519
entropy T*S EENTRO = 0.01617676
eigenvalues EBANDS = -563.17157532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40525407 eV
energy without entropy = -90.42143084 energy(sigma->0) = -90.41064633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1789136E-03 (-0.4733286E-05)
number of electron 50.0000075 magnetization
augmentation part 2.0430992 magnetization
Broyden mixing:
rms(total) = 0.14008E-02 rms(broyden)= 0.14004E-02
rms(prec ) = 0.18760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8839
6.6443 3.4309 2.4782 2.2868 1.4850 1.1362 1.1362 1.0795 1.0795 0.9003
0.9003 0.9668 0.9668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2848.69247429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40639799
PAW double counting = 5731.91305368 -5670.46472863
entropy T*S EENTRO = 0.01617565
eigenvalues EBANDS = -563.22006932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40543299 eV
energy without entropy = -90.42160864 energy(sigma->0) = -90.41082487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2637945E-03 (-0.5272894E-05)
number of electron 50.0000075 magnetization
augmentation part 2.0426790 magnetization
Broyden mixing:
rms(total) = 0.41529E-03 rms(broyden)= 0.41405E-03
rms(prec ) = 0.63084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9114
7.2965 3.9163 2.6337 2.3017 1.5957 0.9607 0.9607 1.1094 1.1094 1.0782
1.0782 0.9786 0.8700 0.8700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2848.70910025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40740019
PAW double counting = 5733.76772102 -5672.31984607
entropy T*S EENTRO = 0.01617208
eigenvalues EBANDS = -563.20425567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40569678 eV
energy without entropy = -90.42186886 energy(sigma->0) = -90.41108747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5701659E-04 (-0.4534180E-06)
number of electron 50.0000075 magnetization
augmentation part 2.0426541 magnetization
Broyden mixing:
rms(total) = 0.40479E-03 rms(broyden)= 0.40471E-03
rms(prec ) = 0.54108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9270
7.4850 4.1318 2.6571 2.2515 1.9704 0.9787 0.9787 1.1529 1.1529 1.1792
1.1792 0.9934 0.9934 0.9293 0.8714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2848.69596014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40691227
PAW double counting = 5733.73443352 -5672.28661449
entropy T*S EENTRO = 0.01617123
eigenvalues EBANDS = -563.21690811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40575380 eV
energy without entropy = -90.42192503 energy(sigma->0) = -90.41114421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.4500342E-04 (-0.5197034E-06)
number of electron 50.0000075 magnetization
augmentation part 2.0426595 magnetization
Broyden mixing:
rms(total) = 0.21810E-03 rms(broyden)= 0.21802E-03
rms(prec ) = 0.27758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9899
7.7499 4.7414 2.7240 2.7240 1.9574 1.6851 0.9729 0.9729 1.1568 1.1568
1.1491 1.1491 0.9491 0.9491 0.9007 0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2848.68915197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40687687
PAW double counting = 5733.38982657 -5671.94210582
entropy T*S EENTRO = 0.01617060
eigenvalues EBANDS = -563.22362698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40579880 eV
energy without entropy = -90.42196940 energy(sigma->0) = -90.41118900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1866679E-04 (-0.3690558E-06)
number of electron 50.0000075 magnetization
augmentation part 2.0427196 magnetization
Broyden mixing:
rms(total) = 0.16504E-03 rms(broyden)= 0.16493E-03
rms(prec ) = 0.20944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9462
7.7996 4.8254 2.7880 2.7880 2.1005 1.7281 0.9803 0.9803 1.1466 1.1466
1.1046 1.1046 0.9718 0.9718 0.8932 0.8932 0.8634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2848.67783521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40628833
PAW double counting = 5732.86148657 -5671.41369920
entropy T*S EENTRO = 0.01616910
eigenvalues EBANDS = -563.23443898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40581747 eV
energy without entropy = -90.42198657 energy(sigma->0) = -90.41120717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2222297E-05 (-0.6148754E-07)
number of electron 50.0000075 magnetization
augmentation part 2.0427196 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.00106072
-Hartree energ DENC = -2848.68022120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40641464
PAW double counting = 5732.86647258 -5671.41870403
entropy T*S EENTRO = 0.01616870
eigenvalues EBANDS = -563.23216230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40581969 eV
energy without entropy = -90.42198838 energy(sigma->0) = -90.41120925
--------------------------------------------------------------------------------------------------------
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 -79.6549 2 -79.6930 3 -79.6839 4 -79.6386 5 -93.1284
6 -93.0814 7 -92.9912 8 -92.7995 9 -39.6831 10 -39.6608
11 -39.6230 12 -39.6130 13 -39.6034 14 -39.6323 15 -39.6887
16 -39.7371 17 -39.8367 18 -43.9390
E-fermi : -5.7812 XC(G=0): -2.6508 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2120 2.00000
2 -24.0060 2.00000
3 -23.6649 2.00000
4 -23.3376 2.00000
5 -14.0697 2.00000
6 -13.4565 2.00000
7 -12.6173 2.00000
8 -11.5840 2.00000
9 -10.5452 2.00000
10 -9.7936 2.00000
11 -9.4474 2.00000
12 -9.3186 2.00000
13 -8.9831 2.00000
14 -8.5964 2.00000
15 -8.4697 2.00000
16 -8.2006 2.00000
17 -7.8849 2.00000
18 -7.6741 2.00000
19 -7.0986 2.00000
20 -6.9256 2.00000
21 -6.7222 2.00000
22 -6.5299 2.00000
23 -6.3345 2.00065
24 -6.1886 2.01417
25 -5.9440 1.98712
26 0.0066 0.00000
27 0.0280 0.00000
28 0.5597 0.00000
29 0.6460 0.00000
30 0.7162 0.00000
31 1.1469 0.00000
32 1.3785 0.00000
33 1.5269 0.00000
34 1.6349 0.00000
35 1.7175 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2125 2.00000
2 -24.0066 2.00000
3 -23.6653 2.00000
4 -23.3381 2.00000
5 -14.0699 2.00000
6 -13.4567 2.00000
7 -12.6178 2.00000
8 -11.5845 2.00000
9 -10.5448 2.00000
10 -9.7936 2.00000
11 -9.4495 2.00000
12 -9.3194 2.00000
13 -8.9831 2.00000
14 -8.5969 2.00000
15 -8.4693 2.00000
16 -8.2006 2.00000
17 -7.8860 2.00000
18 -7.6746 2.00000
19 -7.1012 2.00000
20 -6.9271 2.00000
21 -6.7231 2.00000
22 -6.5309 2.00000
23 -6.3365 2.00062
24 -6.1844 2.01517
25 -5.9480 1.99653
26 0.0289 0.00000
27 0.1475 0.00000
28 0.5626 0.00000
29 0.6713 0.00000
30 0.7611 0.00000
31 0.9530 0.00000
32 1.2900 0.00000
33 1.4522 0.00000
34 1.6739 0.00000
35 1.6941 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2125 2.00000
2 -24.0066 2.00000
3 -23.6653 2.00000
4 -23.3381 2.00000
5 -14.0694 2.00000
6 -13.4565 2.00000
7 -12.6195 2.00000
8 -11.5847 2.00000
9 -10.5424 2.00000
10 -9.7937 2.00000
11 -9.4475 2.00000
12 -9.3216 2.00000
13 -8.9827 2.00000
14 -8.5958 2.00000
15 -8.4742 2.00000
16 -8.2023 2.00000
17 -7.8879 2.00000
18 -7.6739 2.00000
19 -7.0976 2.00000
20 -6.9273 2.00000
21 -6.7195 2.00000
22 -6.5349 2.00000
23 -6.3324 2.00068
24 -6.1890 2.01407
25 -5.9384 1.97275
26 -0.0103 0.00000
27 0.0659 0.00000
28 0.5042 0.00000
29 0.6666 0.00000
30 0.9487 0.00000
31 0.9883 0.00000
32 1.1322 0.00000
33 1.5096 0.00000
34 1.5784 0.00000
35 1.7100 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2125 2.00000
2 -24.0065 2.00000
3 -23.6653 2.00000
4 -23.3380 2.00000
5 -14.0700 2.00000
6 -13.4566 2.00000
7 -12.6178 2.00000
8 -11.5848 2.00000
9 -10.5450 2.00000
10 -9.7943 2.00000
11 -9.4490 2.00000
12 -9.3189 2.00000
13 -8.9828 2.00000
14 -8.5958 2.00000
15 -8.4701 2.00000
16 -8.2017 2.00000
17 -7.8858 2.00000
18 -7.6749 2.00000
19 -7.1006 2.00000
20 -6.9242 2.00000
21 -6.7224 2.00000
22 -6.5311 2.00000
23 -6.3365 2.00062
24 -6.1895 2.01396
25 -5.9452 1.98991
26 0.0350 0.00000
27 0.1491 0.00000
28 0.4728 0.00000
29 0.7026 0.00000
30 0.7616 0.00000
31 1.0150 0.00000
32 1.2503 0.00000
33 1.4237 0.00000
34 1.6169 0.00000
35 1.7311 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2125 2.00000
2 -24.0065 2.00000
3 -23.6653 2.00000
4 -23.3380 2.00000
5 -14.0694 2.00000
6 -13.4564 2.00000
7 -12.6196 2.00000
8 -11.5845 2.00000
9 -10.5417 2.00000
10 -9.7932 2.00000
11 -9.4492 2.00000
12 -9.3219 2.00000
13 -8.9821 2.00000
14 -8.5956 2.00000
15 -8.4736 2.00000
16 -8.2016 2.00000
17 -7.8885 2.00000
18 -7.6738 2.00000
19 -7.0995 2.00000
20 -6.9280 2.00000
21 -6.7195 2.00000
22 -6.5352 2.00000
23 -6.3337 2.00066
24 -6.1839 2.01531
25 -5.9418 1.98151
26 0.0137 0.00000
27 0.1437 0.00000
28 0.5889 0.00000
29 0.7005 0.00000
30 0.8424 0.00000
31 1.0416 0.00000
32 1.2023 0.00000
33 1.3065 0.00000
34 1.5523 0.00000
35 1.5866 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2124 2.00000
2 -24.0065 2.00000
3 -23.6654 2.00000
4 -23.3382 2.00000
5 -14.0695 2.00000
6 -13.4562 2.00000
7 -12.6197 2.00000
8 -11.5849 2.00000
9 -10.5419 2.00000
10 -9.7941 2.00000
11 -9.4486 2.00000
12 -9.3215 2.00000
13 -8.9818 2.00000
14 -8.5946 2.00000
15 -8.4743 2.00000
16 -8.2027 2.00000
17 -7.8884 2.00000
18 -7.6742 2.00000
19 -7.0986 2.00000
20 -6.9252 2.00000
21 -6.7188 2.00000
22 -6.5354 2.00000
23 -6.3337 2.00066
24 -6.1890 2.01408
25 -5.9383 1.97233
26 0.0590 0.00000
27 0.1160 0.00000
28 0.4892 0.00000
29 0.7047 0.00000
30 0.8298 0.00000
31 1.0297 0.00000
32 1.1577 0.00000
33 1.3959 0.00000
34 1.4999 0.00000
35 1.7303 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2124 2.00000
2 -24.0065 2.00000
3 -23.6652 2.00000
4 -23.3382 2.00000
5 -14.0700 2.00000
6 -13.4565 2.00000
7 -12.6180 2.00000
8 -11.5846 2.00000
9 -10.5442 2.00000
10 -9.7938 2.00000
11 -9.4505 2.00000
12 -9.3193 2.00000
13 -8.9823 2.00000
14 -8.5957 2.00000
15 -8.4694 2.00000
16 -8.2011 2.00000
17 -7.8865 2.00000
18 -7.6748 2.00000
19 -7.1024 2.00000
20 -6.9250 2.00000
21 -6.7221 2.00000
22 -6.5316 2.00000
23 -6.3378 2.00060
24 -6.1843 2.01520
25 -5.9483 1.99703
26 0.0434 0.00000
27 0.2440 0.00000
28 0.6053 0.00000
29 0.6656 0.00000
30 0.8355 0.00000
31 0.9726 0.00000
32 1.1996 0.00000
33 1.3060 0.00000
34 1.4543 0.00000
35 1.5949 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2121 2.00000
2 -24.0061 2.00000
3 -23.6649 2.00000
4 -23.3377 2.00000
5 -14.0693 2.00000
6 -13.4561 2.00000
7 -12.6194 2.00000
8 -11.5843 2.00000
9 -10.5410 2.00000
10 -9.7933 2.00000
11 -9.4499 2.00000
12 -9.3216 2.00000
13 -8.9809 2.00000
14 -8.5940 2.00000
15 -8.4731 2.00000
16 -8.2018 2.00000
17 -7.8885 2.00000
18 -7.6734 2.00000
19 -7.1000 2.00000
20 -6.9253 2.00000
21 -6.7181 2.00000
22 -6.5355 2.00000
23 -6.3343 2.00065
24 -6.1833 2.01545
25 -5.9413 1.98025
26 0.0671 0.00000
27 0.1925 0.00000
28 0.5815 0.00000
29 0.6351 0.00000
30 0.9403 0.00000
31 1.1128 0.00000
32 1.1784 0.00000
33 1.3155 0.00000
34 1.5118 0.00000
35 1.5754 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
13.673 -16.753 -0.047 -0.022 0.004 0.059 0.027 -0.006
-16.753 20.556 0.060 0.028 -0.006 -0.075 -0.035 0.007
-0.047 0.060 -10.244 0.010 -0.037 12.653 -0.014 0.049
-0.022 0.028 0.010 -10.244 0.059 -0.014 12.653 -0.079
0.004 -0.006 -0.037 0.059 -10.339 0.049 -0.079 12.781
0.059 -0.075 12.653 -0.014 0.049 -15.548 0.019 -0.066
0.027 -0.035 -0.014 12.653 -0.079 0.019 -15.547 0.107
-0.006 0.007 0.049 -0.079 12.781 -0.066 0.107 -15.719
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.164 0.075 -0.014 0.066 0.030 -0.006
0.572 0.140 0.152 0.071 -0.014 0.030 0.014 -0.003
0.164 0.152 2.272 -0.020 0.072 0.283 -0.014 0.050
0.075 0.071 -0.020 2.286 -0.119 -0.014 0.285 -0.082
-0.014 -0.014 0.072 -0.119 2.460 0.050 -0.082 0.413
0.066 0.030 0.283 -0.014 0.050 0.039 -0.004 0.014
0.030 0.014 -0.014 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.413 0.014 -0.023 0.077
------------------------ 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 -2.17775 1004.32727 -123.15053 -58.95799 -28.16837 -579.27395
Hartree 735.60215 1416.48635 696.60421 -60.81321 -13.70660 -424.35529
E(xc) -204.20887 -203.45715 -204.48109 0.08388 -0.00591 -0.28298
Local -1311.96029 -2971.08756 -1170.51702 128.49180 40.44960 993.12042
n-local 17.24540 16.48630 15.83293 0.37121 -0.61202 -0.12932
augment 7.12280 6.32547 8.31734 -0.65893 0.15459 0.35698
Kinetic 747.93916 720.23292 767.09565 -8.39548 1.82107 10.25111
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9043417 -3.1533440 -2.7654698 0.1212819 -0.0676386 -0.3130233
in kB -4.6532705 -5.0522163 -4.4307730 0.1943152 -0.1083690 -0.5015188
external PRESSURE = -4.7120866 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
-----------------------------------------------------------------------------------------------
-.316E+02 0.187E+03 0.635E+02 0.334E+02 -.206E+03 -.724E+02 -.182E+01 0.191E+02 0.894E+01 0.609E-05 -.471E-03 0.222E-03
-.597E+02 -.437E+02 0.134E+03 0.547E+02 0.394E+02 -.148E+03 0.498E+01 0.422E+01 0.139E+02 0.343E-03 0.184E-03 0.146E-03
0.123E+02 0.474E+02 -.126E+03 0.205E+01 -.480E+02 0.133E+03 -.144E+02 0.510E+00 -.731E+01 -.269E-03 -.296E-03 0.216E-03
0.109E+03 -.153E+03 0.252E+02 -.141E+03 0.154E+03 -.451E+02 0.315E+02 -.644E+00 0.199E+02 -.345E-03 0.677E-03 0.190E-03
0.119E+03 0.132E+03 -.225E+01 -.121E+03 -.134E+03 0.184E+01 0.267E+01 0.218E+01 0.429E+00 -.333E-03 -.560E-03 0.259E-04
-.163E+03 0.630E+02 0.185E+02 0.167E+03 -.640E+02 -.180E+02 -.354E+01 0.113E+01 -.585E+00 0.437E-03 -.434E-03 0.215E-03
0.788E+02 -.252E+02 -.148E+03 -.804E+02 0.267E+02 0.151E+03 0.156E+01 -.139E+01 -.301E+01 -.282E-03 0.677E-03 0.127E-03
-.213E+02 -.144E+03 0.449E+02 0.206E+02 0.148E+03 -.450E+02 0.712E+00 -.339E+01 0.892E-01 -.698E-04 0.755E-03 0.494E-04
0.122E+02 0.426E+02 -.251E+02 -.124E+02 -.453E+02 0.269E+02 0.191E+00 0.265E+01 -.175E+01 -.477E-04 -.874E-04 0.296E-04
0.444E+02 0.123E+02 0.284E+02 -.468E+02 -.121E+02 -.304E+02 0.243E+01 -.234E+00 0.201E+01 -.489E-04 -.574E-04 0.368E-04
-.339E+02 0.269E+02 0.330E+02 0.355E+02 -.286E+02 -.353E+02 -.158E+01 0.163E+01 0.228E+01 0.599E-04 -.905E-04 -.189E-04
-.421E+02 0.158E+01 -.316E+02 0.439E+02 -.107E+01 0.342E+02 -.179E+01 -.486E+00 -.254E+01 0.763E-04 -.361E-04 0.619E-04
0.480E+02 0.302E+01 -.207E+02 -.511E+02 -.354E+01 0.213E+02 0.312E+01 0.459E+00 -.490E+00 -.445E-04 0.152E-04 0.320E-04
-.128E+02 -.118E+02 -.468E+02 0.144E+02 0.124E+02 0.494E+02 -.161E+01 -.586E+00 -.265E+01 0.131E-05 0.519E-04 0.675E-04
0.300E+02 -.234E+02 0.232E+02 -.330E+02 0.240E+02 -.238E+02 0.304E+01 -.675E+00 0.585E+00 0.701E-05 0.105E-03 0.828E-05
-.243E+02 -.266E+02 0.292E+02 0.262E+02 0.279E+02 -.313E+02 -.184E+01 -.137E+01 0.213E+01 -.104E-04 0.963E-04 -.139E-04
-.216E+02 -.291E+02 -.244E+02 0.224E+02 0.302E+02 0.271E+02 -.755E+00 -.105E+01 -.272E+01 -.241E-04 0.981E-04 0.193E-04
-.598E+02 -.748E+02 -.466E+01 0.661E+02 0.800E+02 0.447E+01 -.634E+01 -.529E+01 0.217E+00 -.237E-03 -.847E-04 0.323E-04
-----------------------------------------------------------------------------------------------
-.164E+02 -.168E+02 -.294E+02 -.142E-13 -.142E-13 -.222E-13 0.164E+02 0.168E+02 0.295E+02 -.781E-03 0.543E-03 0.144E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67678 2.40586 4.72351 -0.030127 -0.012304 0.013802
5.51388 4.75347 3.68524 0.027029 -0.027989 -0.018429
3.33908 3.79840 6.58231 -0.051010 -0.063415 -0.017433
2.69918 6.43757 6.19775 0.030782 0.112115 -0.007899
3.28340 2.48930 5.59005 0.025272 0.043881 0.013912
5.98206 3.31269 4.31090 0.046637 0.043815 -0.036822
2.65416 5.14805 7.22730 -0.041317 0.031729 0.033150
5.30033 6.38245 3.74215 -0.028477 -0.005201 -0.022131
3.19226 1.25226 6.41035 -0.007021 0.007550 0.020492
2.13533 2.60194 4.64865 -0.015067 0.011325 0.002156
6.71278 2.56108 3.26175 0.012225 -0.008036 -0.026624
6.83040 3.54803 5.51366 -0.010868 0.018921 0.013179
1.20402 4.91705 7.45696 0.021556 -0.060900 0.018780
3.41341 5.43320 8.47553 -0.014930 0.022920 0.017983
3.87621 6.70798 3.45820 -0.000353 0.000232 -0.039938
6.17887 7.03240 2.73010 0.037385 0.006218 0.003376
5.64822 6.90190 5.10369 0.015842 0.018353 0.012062
3.46051 7.04154 6.19247 -0.017560 -0.139214 0.020385
-----------------------------------------------------------------------------------
total drift: -0.004579 -0.002790 0.020586
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4058196886 eV
energy without entropy= -90.4219883840 energy(sigma->0) = -90.41120925
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.215
2 1.232 2.980 0.005 4.216
3 1.235 2.976 0.005 4.215
4 1.244 2.948 0.010 4.202
5 0.672 0.957 0.306 1.934
6 0.671 0.958 0.309 1.938
7 0.673 0.962 0.302 1.936
8 0.687 0.979 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.988
User time (sec): 160.117
System time (sec): 0.872
Elapsed time (sec): 161.057
Maximum memory used (kb): 892808.
Average memory used (kb): N/A
Minor page faults: 179049
Major page faults: 0
Voluntary context switches: 2021