iterations/neb0_image03_iter158_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:51:27
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 0.459 0.258 0.493- 6 1.63 5 1.64
2 0.526 0.491 0.375- 6 1.64 8 1.66
3 0.310 0.349 0.699- 5 1.64 7 1.65
4 0.325 0.607 0.612- 18 0.96 7 1.67
5 0.325 0.235 0.583- 10 1.48 9 1.48 3 1.64 1 1.64
6 0.582 0.348 0.433- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.263 0.505 0.729- 14 1.49 13 1.49 3 1.65 4 1.67
8 0.556 0.654 0.367- 15 1.50 17 1.51 16 1.51 2 1.66
9 0.337 0.102 0.648- 5 1.48
10 0.208 0.240 0.492- 5 1.48
11 0.641 0.274 0.320- 6 1.48
12 0.684 0.374 0.538- 6 1.49
13 0.114 0.518 0.725- 7 1.49
14 0.322 0.540 0.861- 7 1.49
15 0.427 0.721 0.329- 8 1.50
16 0.660 0.681 0.260- 8 1.51
17 0.608 0.710 0.497- 8 1.51
18 0.262 0.666 0.570- 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)
0.459384280 0.258373930 0.493285050
0.525830420 0.491374130 0.374968960
0.310140310 0.349351650 0.698833630
0.324742450 0.606755390 0.612065060
0.324838500 0.234629910 0.583219530
0.581683420 0.348302170 0.432808010
0.263133420 0.504549520 0.728990130
0.556210650 0.653909230 0.366585810
0.337494860 0.101839280 0.648340500
0.208142620 0.239716710 0.492024890
0.641009500 0.273782210 0.319573210
0.683536890 0.374247710 0.538014660
0.114408610 0.517865890 0.725340860
0.321857080 0.539632830 0.860856490
0.426971530 0.721077170 0.329335650
0.660120780 0.680658270 0.259738430
0.608449030 0.709979180 0.496579770
0.262131830 0.666472870 0.570497180
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)
0.45938428 0.25837393 0.49328505
0.52583042 0.49137413 0.37496896
0.31014031 0.34935165 0.69883363
0.32474245 0.60675539 0.61206506
0.32483850 0.23462991 0.58321953
0.58168342 0.34830217 0.43280801
0.26313342 0.50454952 0.72899013
0.55621065 0.65390923 0.36658581
0.33749486 0.10183928 0.64834050
0.20814262 0.23971671 0.49202489
0.64100950 0.27378221 0.31957321
0.68353689 0.37424771 0.53801466
0.11440861 0.51786589 0.72534086
0.32185708 0.53963283 0.86085649
0.42697153 0.72107717 0.32933565
0.66012078 0.68065827 0.25973843
0.60844903 0.70997918 0.49657977
0.26213183 0.66647287 0.57049718
position of ions in cartesian coordinates (Angst):
4.59384280 2.58373930 4.93285050
5.25830420 4.91374130 3.74968960
3.10140310 3.49351650 6.98833630
3.24742450 6.06755390 6.12065060
3.24838500 2.34629910 5.83219530
5.81683420 3.48302170 4.32808010
2.63133420 5.04549520 7.28990130
5.56210650 6.53909230 3.66585810
3.37494860 1.01839280 6.48340500
2.08142620 2.39716710 4.92024890
6.41009500 2.73782210 3.19573210
6.83536890 3.74247710 5.38014660
1.14408610 5.17865890 7.25340860
3.21857080 5.39632830 8.60856490
4.26971530 7.21077170 3.29335650
6.60120780 6.80658270 2.59738430
6.08449030 7.09979180 4.96579770
2.62131830 6.66472870 5.70497180
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3645403E+03 (-0.1432039E+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 = 893.98164966
-Hartree energ DENC = -2688.86073505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80915213
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00562049
eigenvalues EBANDS = -273.10898096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.54028327 eV
energy without entropy = 364.54590376 energy(sigma->0) = 364.54215677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3641895E+03 (-0.3539331E+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 = 893.98164966
-Hartree energ DENC = -2688.86073505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80915213
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00345391
eigenvalues EBANDS = -637.30759218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.35074646 eV
energy without entropy = 0.34729255 energy(sigma->0) = 0.34959515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9645154E+02 (-0.9614724E+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 = 893.98164966
-Hartree energ DENC = -2688.86073505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80915213
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02767032
eigenvalues EBANDS = -733.78334474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.10078969 eV
energy without entropy = -96.12846002 energy(sigma->0) = -96.11001313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4102762E+01 (-0.4092954E+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 = 893.98164966
-Hartree energ DENC = -2688.86073505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80915213
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03450715
eigenvalues EBANDS = -737.89294386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20355199 eV
energy without entropy = -100.23805914 energy(sigma->0) = -100.21505437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8028829E-01 (-0.8025208E-01)
number of electron 50.0000105 magnetization
augmentation part 2.6728259 magnetization
Broyden mixing:
rms(total) = 0.22174E+01 rms(broyden)= 0.22164E+01
rms(prec ) = 0.27292E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2688.86073505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80915213
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03409367
eigenvalues EBANDS = -737.97281868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28384028 eV
energy without entropy = -100.31793395 energy(sigma->0) = -100.29520484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8604741E+01 (-0.3080920E+01)
number of electron 50.0000092 magnetization
augmentation part 2.1109562 magnetization
Broyden mixing:
rms(total) = 0.11634E+01 rms(broyden)= 0.11630E+01
rms(prec ) = 0.12987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2792.18413463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54460236
PAW double counting = 3096.82676915 -3035.23439121
entropy T*S EENTRO = 0.03108780
eigenvalues EBANDS = -631.27983355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67909923 eV
energy without entropy = -91.71018703 energy(sigma->0) = -91.68946183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8299607E+00 (-0.1827496E+00)
number of electron 50.0000091 magnetization
augmentation part 2.0239678 magnetization
Broyden mixing:
rms(total) = 0.48232E+00 rms(broyden)= 0.48225E+00
rms(prec ) = 0.59114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
1.1377 1.3903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2819.04067525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64651838
PAW double counting = 4707.00825343 -4645.52422432
entropy T*S EENTRO = 0.03006544
eigenvalues EBANDS = -605.58587709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84913857 eV
energy without entropy = -90.87920400 energy(sigma->0) = -90.85916038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3950921E+00 (-0.5363797E-01)
number of electron 50.0000090 magnetization
augmentation part 2.0457833 magnetization
Broyden mixing:
rms(total) = 0.16771E+00 rms(broyden)= 0.16770E+00
rms(prec ) = 0.23313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4643
2.1840 1.1044 1.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2834.60599185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89257169
PAW double counting = 5418.51394487 -5357.03388265
entropy T*S EENTRO = 0.02735076
eigenvalues EBANDS = -590.86484009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45404643 eV
energy without entropy = -90.48139720 energy(sigma->0) = -90.46316335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9692446E-01 (-0.1376974E-01)
number of electron 50.0000090 magnetization
augmentation part 2.0499701 magnetization
Broyden mixing:
rms(total) = 0.43175E-01 rms(broyden)= 0.43150E-01
rms(prec ) = 0.90524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4840
2.3566 1.1224 1.1224 1.3345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2850.82559874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91589297
PAW double counting = 5713.47090846 -5652.04494708
entropy T*S EENTRO = 0.02515903
eigenvalues EBANDS = -575.51533746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35712197 eV
energy without entropy = -90.38228100 energy(sigma->0) = -90.36550831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.7850706E-02 (-0.4433593E-02)
number of electron 50.0000089 magnetization
augmentation part 2.0394557 magnetization
Broyden mixing:
rms(total) = 0.33556E-01 rms(broyden)= 0.33543E-01
rms(prec ) = 0.60761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5814
2.2883 2.2883 0.9637 1.1833 1.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2859.02674229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26060271
PAW double counting = 5746.53446769 -5685.12344418
entropy T*S EENTRO = 0.02393186
eigenvalues EBANDS = -567.63488790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34927127 eV
energy without entropy = -90.37320313 energy(sigma->0) = -90.35724855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.5643233E-02 (-0.1735955E-02)
number of electron 50.0000089 magnetization
augmentation part 2.0475298 magnetization
Broyden mixing:
rms(total) = 0.20221E-01 rms(broyden)= 0.20209E-01
rms(prec ) = 0.38117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5162
2.4629 2.4629 1.1575 1.1575 0.8909 0.9657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2860.80602225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19913387
PAW double counting = 5675.04625595 -5613.58600450
entropy T*S EENTRO = 0.02424106
eigenvalues EBANDS = -565.84931948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35491450 eV
energy without entropy = -90.37915556 energy(sigma->0) = -90.36299485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.6313777E-03 (-0.4536755E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0457039 magnetization
Broyden mixing:
rms(total) = 0.16256E-01 rms(broyden)= 0.16255E-01
rms(prec ) = 0.28245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
2.6964 2.6964 1.1845 1.1845 0.9433 1.0134 1.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2863.47565713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30216322
PAW double counting = 5689.69960601 -5628.24219191
entropy T*S EENTRO = 0.02341721
eigenvalues EBANDS = -563.27968412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35554588 eV
energy without entropy = -90.37896308 energy(sigma->0) = -90.36335161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3727584E-02 (-0.6916525E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0421523 magnetization
Broyden mixing:
rms(total) = 0.10278E-01 rms(broyden)= 0.10264E-01
rms(prec ) = 0.18149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
3.0269 2.3466 1.8105 1.1576 1.1576 0.9457 0.9439 0.9439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2865.07019061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32843823
PAW double counting = 5687.56342262 -5626.10186773
entropy T*S EENTRO = 0.02142981
eigenvalues EBANDS = -561.71730664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35927346 eV
energy without entropy = -90.38070327 energy(sigma->0) = -90.36641673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2830237E-02 (-0.1287737E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0423243 magnetization
Broyden mixing:
rms(total) = 0.83951E-02 rms(broyden)= 0.83929E-02
rms(prec ) = 0.13546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7021
4.3207 2.5338 2.1987 1.1721 1.1721 1.0561 0.9508 0.9574 0.9574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2866.05192173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35203063
PAW double counting = 5692.25723097 -5630.79256063
entropy T*S EENTRO = 0.02035004
eigenvalues EBANDS = -560.76403382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36210370 eV
energy without entropy = -90.38245374 energy(sigma->0) = -90.36888704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.2330144E-02 (-0.8573874E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0422803 magnetization
Broyden mixing:
rms(total) = 0.34612E-02 rms(broyden)= 0.34544E-02
rms(prec ) = 0.72673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7164
4.9264 2.6522 2.1593 0.9983 0.9983 1.3031 1.1420 1.1420 0.9210 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2866.62237112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35308451
PAW double counting = 5686.16095708 -5624.69612172
entropy T*S EENTRO = 0.01913077
eigenvalues EBANDS = -560.19591421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36443384 eV
energy without entropy = -90.38356461 energy(sigma->0) = -90.37081077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1714617E-02 (-0.4904956E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0429198 magnetization
Broyden mixing:
rms(total) = 0.37107E-02 rms(broyden)= 0.37060E-02
rms(prec ) = 0.66196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7791
5.5789 2.8689 2.2464 1.5370 0.9890 0.9890 1.1665 1.1665 0.9836 1.0221
1.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2866.59779839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34262612
PAW double counting = 5682.71291567 -5621.24703818
entropy T*S EENTRO = 0.01816103
eigenvalues EBANDS = -560.21181556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36614846 eV
energy without entropy = -90.38430949 energy(sigma->0) = -90.37220214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.9972794E-03 (-0.1886650E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0433970 magnetization
Broyden mixing:
rms(total) = 0.30618E-02 rms(broyden)= 0.30586E-02
rms(prec ) = 0.54251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8427
6.2734 3.1391 2.2703 2.2703 1.0153 1.0153 1.1706 1.1706 1.0577 0.9429
0.9429 0.8442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2866.57574350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33782422
PAW double counting = 5682.79826391 -5621.33171111
entropy T*S EENTRO = 0.01719135
eigenvalues EBANDS = -560.22977147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36714574 eV
energy without entropy = -90.38433709 energy(sigma->0) = -90.37287619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4437207E-03 (-0.1978051E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0431813 magnetization
Broyden mixing:
rms(total) = 0.18931E-02 rms(broyden)= 0.18896E-02
rms(prec ) = 0.38486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8917
7.0785 3.5126 2.3670 2.3670 1.0415 1.0415 1.1898 1.1898 0.9606 0.9606
1.0941 0.8945 0.8945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2866.58701106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33674904
PAW double counting = 5684.19112301 -5622.72504706
entropy T*S EENTRO = 0.01637609
eigenvalues EBANDS = -560.21658033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36758946 eV
energy without entropy = -90.38396555 energy(sigma->0) = -90.37304815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1416803E-03 (-0.1811514E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0427148 magnetization
Broyden mixing:
rms(total) = 0.13687E-02 rms(broyden)= 0.13655E-02
rms(prec ) = 0.28764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9479
7.6651 4.1953 2.6343 2.4121 1.4871 1.0170 1.0170 1.0924 1.0924 1.0424
1.0424 0.9154 0.8292 0.8292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2866.62485878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33882235
PAW double counting = 5685.89530975 -5624.42996689
entropy T*S EENTRO = 0.01577201
eigenvalues EBANDS = -560.17961043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36773114 eV
energy without entropy = -90.38350315 energy(sigma->0) = -90.37298848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4815351E-04 (-0.5787543E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0424828 magnetization
Broyden mixing:
rms(total) = 0.16072E-02 rms(broyden)= 0.16055E-02
rms(prec ) = 0.25523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0849
9.0000 4.9790 2.7810 2.2887 2.0947 1.0402 1.0402 1.2730 1.1425 1.1425
0.9113 0.9113 0.9122 0.9122 0.8451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2866.67797431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34292397
PAW double counting = 5688.38732797 -5626.92257939
entropy T*S EENTRO = 0.01520427
eigenvalues EBANDS = -560.12948266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36777929 eV
energy without entropy = -90.38298356 energy(sigma->0) = -90.37284738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1663909E-04 (-0.8206753E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0422291 magnetization
Broyden mixing:
rms(total) = 0.18384E-02 rms(broyden)= 0.18378E-02
rms(prec ) = 0.24336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0761
9.0976 5.3647 3.0876 2.3187 2.3187 1.4678 1.0258 1.0258 1.0949 1.0949
0.9609 0.9609 0.8639 0.8639 0.8975 0.7741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2866.67796626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34406785
PAW double counting = 5688.04673385 -5626.58223524
entropy T*S EENTRO = 0.01480052
eigenvalues EBANDS = -560.12999751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36779593 eV
energy without entropy = -90.38259645 energy(sigma->0) = -90.37272944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3773448E-04 (-0.6566445E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0426575 magnetization
Broyden mixing:
rms(total) = 0.10632E-02 rms(broyden)= 0.10622E-02
rms(prec ) = 0.12868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9980
8.8327 5.7641 3.2609 2.5419 2.1283 1.2809 1.1298 1.1298 1.0403 1.0403
0.9780 0.9780 0.9298 0.9298 0.7617 0.6196 0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2866.63499296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34191492
PAW double counting = 5685.96784498 -5624.50263072
entropy T*S EENTRO = 0.01477135
eigenvalues EBANDS = -560.17154208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36783367 eV
energy without entropy = -90.38260501 energy(sigma->0) = -90.37275745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4610712E-05 (-0.5107849E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0426575 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 893.98164966
-Hartree energ DENC = -2866.62527282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34141756
PAW double counting = 5686.05330304 -5624.58800723
entropy T*S EENTRO = 0.01475238
eigenvalues EBANDS = -560.18083206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36783828 eV
energy without entropy = -90.38259065 energy(sigma->0) = -90.37275574
--------------------------------------------------------------------------------------------------------
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 -79.6314 2 -79.4866 3 -79.7058 4 -79.6728 5 -93.0581
6 -92.9782 7 -93.1072 8 -92.6598 9 -39.6466 10 -39.6004
11 -39.5237 12 -39.5657 13 -39.7492 14 -39.6532 15 -39.5611
16 -39.4345 17 -39.4810 18 -44.1654
E-fermi : -5.6950 XC(G=0): -2.6635 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2626 2.00000
2 -23.9607 2.00000
3 -23.6170 2.00000
4 -23.2787 2.00000
5 -14.0517 2.00000
6 -13.2837 2.00000
7 -12.4585 2.00000
8 -11.4967 2.00000
9 -10.4337 2.00000
10 -9.9503 2.00000
11 -9.3891 2.00000
12 -9.2295 2.00000
13 -8.9794 2.00000
14 -8.7213 2.00000
15 -8.1981 2.00000
16 -8.0569 2.00000
17 -7.7850 2.00000
18 -7.4881 2.00000
19 -7.2466 2.00000
20 -6.9859 2.00000
21 -6.6333 2.00000
22 -6.3251 2.00008
23 -6.2629 2.00045
24 -6.1257 2.00944
25 -5.8582 1.98801
26 -0.0777 0.00000
27 0.2306 0.00000
28 0.5077 0.00000
29 0.6685 0.00000
30 0.7485 0.00000
31 1.1492 0.00000
32 1.4386 0.00000
33 1.4867 0.00000
34 1.6427 0.00000
35 1.6511 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2631 2.00000
2 -23.9612 2.00000
3 -23.6174 2.00000
4 -23.2791 2.00000
5 -14.0519 2.00000
6 -13.2841 2.00000
7 -12.4589 2.00000
8 -11.4972 2.00000
9 -10.4323 2.00000
10 -9.9519 2.00000
11 -9.3910 2.00000
12 -9.2294 2.00000
13 -8.9784 2.00000
14 -8.7222 2.00000
15 -8.1987 2.00000
16 -8.0574 2.00000
17 -7.7855 2.00000
18 -7.4884 2.00000
19 -7.2482 2.00000
20 -6.9874 2.00000
21 -6.6340 2.00000
22 -6.3268 2.00007
23 -6.2638 2.00043
24 -6.1234 2.00984
25 -5.8622 1.99738
26 0.0778 0.00000
27 0.2782 0.00000
28 0.4879 0.00000
29 0.5941 0.00000
30 0.7417 0.00000
31 0.9460 0.00000
32 1.2931 0.00000
33 1.4287 0.00000
34 1.6512 0.00000
35 1.7475 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2632 2.00000
2 -23.9612 2.00000
3 -23.6175 2.00000
4 -23.2791 2.00000
5 -14.0515 2.00000
6 -13.2840 2.00000
7 -12.4601 2.00000
8 -11.4974 2.00000
9 -10.4303 2.00000
10 -9.9512 2.00000
11 -9.3916 2.00000
12 -9.2337 2.00000
13 -8.9773 2.00000
14 -8.7195 2.00000
15 -8.1993 2.00000
16 -8.0590 2.00000
17 -7.7877 2.00000
18 -7.4888 2.00000
19 -7.2458 2.00000
20 -6.9894 2.00000
21 -6.6318 2.00000
22 -6.3245 2.00008
23 -6.2603 2.00048
24 -6.1299 2.00875
25 -5.8563 1.98341
26 -0.0337 0.00000
27 0.2670 0.00000
28 0.4675 0.00000
29 0.6683 0.00000
30 0.9105 0.00000
31 1.0333 0.00000
32 1.1065 0.00000
33 1.5511 0.00000
34 1.6538 0.00000
35 1.6841 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2633 2.00000
2 -23.9612 2.00000
3 -23.6174 2.00000
4 -23.2791 2.00000
5 -14.0520 2.00000
6 -13.2838 2.00000
7 -12.4591 2.00000
8 -11.4973 2.00000
9 -10.4335 2.00000
10 -9.9508 2.00000
11 -9.3901 2.00000
12 -9.2303 2.00000
13 -8.9782 2.00000
14 -8.7235 2.00000
15 -8.1955 2.00000
16 -8.0602 2.00000
17 -7.7855 2.00000
18 -7.4882 2.00000
19 -7.2492 2.00000
20 -6.9864 2.00000
21 -6.6322 2.00000
22 -6.3260 2.00008
23 -6.2642 2.00043
24 -6.1267 2.00928
25 -5.8591 1.99016
26 -0.0218 0.00000
27 0.2477 0.00000
28 0.4962 0.00000
29 0.6717 0.00000
30 0.7473 0.00000
31 1.0986 0.00000
32 1.2768 0.00000
33 1.4836 0.00000
34 1.5274 0.00000
35 1.7242 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2631 2.00000
2 -23.9611 2.00000
3 -23.6174 2.00000
4 -23.2791 2.00000
5 -14.0515 2.00000
6 -13.2840 2.00000
7 -12.4601 2.00000
8 -11.4976 2.00000
9 -10.4286 2.00000
10 -9.9523 2.00000
11 -9.3930 2.00000
12 -9.2330 2.00000
13 -8.9757 2.00000
14 -8.7199 2.00000
15 -8.1992 2.00000
16 -8.0592 2.00000
17 -7.7877 2.00000
18 -7.4885 2.00000
19 -7.2464 2.00000
20 -6.9901 2.00000
21 -6.6316 2.00000
22 -6.3252 2.00008
23 -6.2605 2.00047
24 -6.1268 2.00925
25 -5.8595 1.99120
26 0.0977 0.00000
27 0.3108 0.00000
28 0.5382 0.00000
29 0.5647 0.00000
30 0.8102 0.00000
31 1.0172 0.00000
32 1.1541 0.00000
33 1.3682 0.00000
34 1.4647 0.00000
35 1.6867 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2631 2.00000
2 -23.9611 2.00000
3 -23.6175 2.00000
4 -23.2792 2.00000
5 -14.0516 2.00000
6 -13.2838 2.00000
7 -12.4603 2.00000
8 -11.4975 2.00000
9 -10.4298 2.00000
10 -9.9513 2.00000
11 -9.3922 2.00000
12 -9.2340 2.00000
13 -8.9753 2.00000
14 -8.7211 2.00000
15 -8.1959 2.00000
16 -8.0619 2.00000
17 -7.7875 2.00000
18 -7.4884 2.00000
19 -7.2475 2.00000
20 -6.9889 2.00000
21 -6.6301 2.00000
22 -6.3248 2.00008
23 -6.2610 2.00047
24 -6.1301 2.00871
25 -5.8563 1.98337
26 -0.0166 0.00000
27 0.2838 0.00000
28 0.5092 0.00000
29 0.6977 0.00000
30 0.8368 0.00000
31 1.0541 0.00000
32 1.2396 0.00000
33 1.3877 0.00000
34 1.5416 0.00000
35 1.6232 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2631 2.00000
2 -23.9612 2.00000
3 -23.6174 2.00000
4 -23.2791 2.00000
5 -14.0520 2.00000
6 -13.2838 2.00000
7 -12.4592 2.00000
8 -11.4973 2.00000
9 -10.4318 2.00000
10 -9.9520 2.00000
11 -9.3915 2.00000
12 -9.2296 2.00000
13 -8.9767 2.00000
14 -8.7236 2.00000
15 -8.1954 2.00000
16 -8.0604 2.00000
17 -7.7853 2.00000
18 -7.4878 2.00000
19 -7.2499 2.00000
20 -6.9870 2.00000
21 -6.6325 2.00000
22 -6.3270 2.00007
23 -6.2644 2.00043
24 -6.1234 2.00984
25 -5.8624 1.99777
26 0.0853 0.00000
27 0.2957 0.00000
28 0.5275 0.00000
29 0.6423 0.00000
30 0.8053 0.00000
31 0.9918 0.00000
32 1.2241 0.00000
33 1.4051 0.00000
34 1.4831 0.00000
35 1.6739 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2627 2.00000
2 -23.9607 2.00000
3 -23.6171 2.00000
4 -23.2787 2.00000
5 -14.0514 2.00000
6 -13.2835 2.00000
7 -12.4601 2.00000
8 -11.4972 2.00000
9 -10.4279 2.00000
10 -9.9521 2.00000
11 -9.3932 2.00000
12 -9.2330 2.00000
13 -8.9737 2.00000
14 -8.7210 2.00000
15 -8.1954 2.00000
16 -8.0617 2.00000
17 -7.7871 2.00000
18 -7.4872 2.00000
19 -7.2478 2.00000
20 -6.9891 2.00000
21 -6.6296 2.00000
22 -6.3251 2.00008
23 -6.2607 2.00047
24 -6.1264 2.00932
25 -5.8590 1.99003
26 0.0967 0.00000
27 0.3207 0.00000
28 0.5547 0.00000
29 0.5869 0.00000
30 0.9044 0.00000
31 1.0828 0.00000
32 1.2092 0.00000
33 1.3736 0.00000
34 1.3885 0.00000
35 1.6971 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 -0.033 -0.015 0.005 0.041 0.018 -0.007
-16.753 20.556 0.041 0.019 -0.007 -0.052 -0.023 0.009
-0.033 0.041 -10.238 0.026 -0.049 12.644 -0.034 0.066
-0.015 0.019 0.026 -10.245 0.068 -0.034 12.654 -0.090
0.005 -0.007 -0.049 0.068 -10.320 0.066 -0.090 12.754
0.041 -0.052 12.644 -0.034 0.066 -15.534 0.046 -0.089
0.018 -0.023 -0.034 12.654 -0.090 0.046 -15.548 0.122
-0.007 0.009 0.066 -0.090 12.754 -0.089 0.122 -15.683
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.113 0.050 -0.020 0.045 0.020 -0.008
0.584 0.141 0.105 0.047 -0.017 0.020 0.009 -0.004
0.113 0.105 2.285 -0.054 0.098 0.287 -0.036 0.067
0.050 0.047 -0.054 2.313 -0.136 -0.036 0.300 -0.092
-0.020 -0.017 0.098 -0.136 2.455 0.067 -0.092 0.400
0.045 0.020 0.287 -0.036 0.067 0.041 -0.010 0.019
0.020 0.009 -0.036 0.300 -0.092 -0.010 0.045 -0.026
-0.008 -0.004 0.067 -0.092 0.400 0.019 -0.026 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 -84.66046 957.02545 21.61459 12.72609 -154.25144 -626.94381
Hartree 674.20803 1390.82551 801.58211 9.25638 -78.21144 -463.18682
E(xc) -204.15315 -203.44712 -204.29400 -0.04576 -0.26496 -0.30051
Local -1171.88389 -2900.52524 -1413.48498 -28.14898 219.58920 1082.83330
n-local 15.69950 16.59553 16.37974 -0.26159 -0.03950 0.86191
augment 7.53536 6.41650 7.84419 0.47565 0.69642 0.03137
Kinetic 752.53152 721.99382 759.79105 5.57076 12.73903 6.77659
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1900290 -3.5824987 -3.0342607 -0.4274549 0.2573122 0.0720405
in kB -5.1109922 -5.7397982 -4.8614238 -0.6848585 0.4122598 0.1154217
external PRESSURE = -5.2374047 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
-----------------------------------------------------------------------------------------------
-.434E+02 0.164E+03 0.543E+02 0.457E+02 -.177E+03 -.603E+02 -.214E+01 0.133E+02 0.595E+01 -.316E-02 0.125E-02 0.258E-02
-.149E+02 -.415E+02 0.132E+03 -.217E+01 0.382E+02 -.142E+03 0.172E+02 0.352E+01 0.994E+01 -.527E-02 -.381E-03 0.229E-03
0.478E+02 0.806E+02 -.166E+03 -.412E+02 -.877E+02 0.184E+03 -.673E+01 0.747E+01 -.171E+02 -.107E-02 0.157E-03 0.217E-02
-.649E+01 -.149E+03 -.269E+00 0.444E+02 0.143E+03 -.362E+01 -.377E+02 0.549E+01 0.436E+01 -.270E-02 0.213E-02 0.278E-02
0.100E+03 0.147E+03 0.254E+01 -.103E+03 -.149E+03 -.346E+01 0.263E+01 0.216E+01 0.702E+00 0.571E-03 -.116E-03 0.809E-03
-.159E+03 0.629E+02 0.338E+02 0.163E+03 -.634E+02 -.343E+02 -.412E+01 0.616E+00 0.442E+00 -.267E-02 0.590E-03 0.123E-02
0.976E+02 -.576E+02 -.136E+03 -.998E+02 0.598E+02 0.138E+03 0.232E+01 -.205E+01 -.235E+01 -.142E-02 0.137E-02 0.199E-02
-.523E+02 -.142E+03 0.492E+02 0.531E+02 0.145E+03 -.495E+02 -.799E+00 -.318E+01 0.192E+00 -.234E-02 -.110E-02 0.809E-03
0.493E+01 0.457E+02 -.205E+02 -.466E+01 -.486E+02 0.220E+02 -.288E+00 0.287E+01 -.139E+01 -.330E-03 -.441E-03 0.591E-03
0.447E+02 0.154E+02 0.277E+02 -.473E+02 -.153E+02 -.297E+02 0.250E+01 -.106E+00 0.198E+01 -.280E-03 0.145E-03 0.129E-03
-.302E+02 0.274E+02 0.366E+02 0.316E+02 -.291E+02 -.391E+02 -.129E+01 0.160E+01 0.248E+01 -.458E-03 0.529E-03 0.227E-03
-.456E+02 0.102E+01 -.263E+02 0.477E+02 -.475E+00 0.287E+02 -.217E+01 -.544E+00 -.222E+01 -.359E-04 0.230E-03 0.505E-03
0.495E+02 -.884E+01 -.125E+02 -.526E+02 0.903E+01 0.125E+02 0.310E+01 -.277E+00 0.746E-01 -.386E-03 0.382E-03 0.360E-03
-.686E+01 -.158E+02 -.470E+02 0.810E+01 0.166E+02 0.498E+02 -.129E+01 -.759E+00 -.284E+01 -.216E-03 0.324E-03 0.498E-03
0.241E+02 -.300E+02 0.216E+02 -.265E+02 0.313E+02 -.223E+02 0.261E+01 -.134E+01 0.762E+00 -.569E-03 -.347E-03 0.871E-04
-.293E+02 -.183E+02 0.298E+02 0.311E+02 0.188E+02 -.317E+02 -.204E+01 -.533E+00 0.209E+01 -.381E-03 -.325E-03 -.122E-03
-.247E+02 -.284E+02 -.231E+02 0.256E+02 0.293E+02 0.255E+02 -.102E+01 -.113E+01 -.260E+01 -.475E-03 -.219E-03 0.458E-03
0.671E+02 -.738E+02 0.405E+02 -.728E+02 0.795E+02 -.446E+02 0.543E+01 -.547E+01 0.387E+01 -.705E-03 0.483E-03 0.206E-03
-----------------------------------------------------------------------------------------------
0.238E+02 -.216E+02 -.430E+01 -.142E-13 0.000E+00 0.497E-13 -.238E+02 0.216E+02 0.429E+01 -.219E-01 0.466E-02 0.155E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59384 2.58374 4.93285 0.107968 -0.025705 -0.029048
5.25830 4.91374 3.74969 0.127467 0.143407 0.037468
3.10140 3.49352 6.98834 -0.133698 0.365479 0.225666
3.24742 6.06755 6.12065 0.258596 -0.492388 0.479588
3.24838 2.34630 5.83220 0.101055 -0.114728 -0.214630
5.81683 3.48302 4.32808 -0.000177 0.140749 -0.109373
2.63133 5.04550 7.28990 0.188402 0.093758 -0.234843
5.56211 6.53909 3.66586 0.014701 0.104647 -0.048276
3.37495 1.01839 6.48341 -0.013282 0.013194 0.078670
2.08143 2.39717 4.92025 -0.154889 -0.003857 -0.059975
6.41010 2.73782 3.19573 0.023897 -0.135678 -0.076656
6.83537 3.74248 5.38015 0.012189 0.001843 0.118973
1.14409 5.17866 7.25341 -0.001046 -0.085763 0.077433
3.21857 5.39633 8.60856 -0.048039 -0.017297 -0.004488
4.26972 7.21077 3.29336 0.212477 -0.051522 0.052900
6.60121 6.80658 2.59738 -0.251583 -0.069364 0.193525
6.08449 7.09979 4.96580 -0.113820 -0.166771 -0.212342
2.62132 6.66473 5.70497 -0.330220 0.299995 -0.274591
-----------------------------------------------------------------------------------
total drift: 0.006794 0.018263 0.006216
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3678382760 eV
energy without entropy= -90.3825906539 energy(sigma->0) = -90.37275574
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.985 0.004 4.223
2 1.235 2.968 0.005 4.209
3 1.237 2.973 0.005 4.215
4 1.245 2.947 0.011 4.203
5 0.672 0.965 0.314 1.950
6 0.670 0.963 0.313 1.946
7 0.674 0.952 0.290 1.916
8 0.684 0.960 0.196 1.840
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.149 0.001 0.000 0.149
17 0.148 0.001 0.000 0.149
18 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.73 1.14 26.03
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.096
User time (sec): 161.300
System time (sec): 0.796
Elapsed time (sec): 162.212
Maximum memory used (kb): 892132.
Average memory used (kb): N/A
Minor page faults: 175014
Major page faults: 0
Voluntary context switches: 3649