iterations/neb0_image05_iter9_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 20:52:31
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 0.469 0.229 0.483- 6 1.63 5 1.63
2 0.560 0.462 0.382- 6 1.68 8 1.68
3 0.332 0.366 0.669- 7 1.64 5 1.69
4 0.326 0.632 0.576- 7 1.76
5 0.331 0.229 0.570- 9 1.47 10 1.47 1 1.63 3 1.69
6 0.603 0.310 0.439- 11 1.48 12 1.49 1 1.63 2 1.68
7 0.278 0.518 0.701- 14 1.51 13 1.51 3 1.64 4 1.76
8 0.513 0.620 0.413- 17 1.47 16 1.52 2 1.68
9 0.330 0.115 0.662- 5 1.47
10 0.216 0.235 0.479- 5 1.47
11 0.667 0.237 0.327- 6 1.48
12 0.695 0.328 0.555- 6 1.49
13 0.127 0.509 0.707- 7 1.51
14 0.344 0.552 0.832- 7 1.51
15 0.354 0.790 0.382-
16 0.554 0.693 0.285- 8 1.52
17 0.586 0.679 0.526- 8 1.47
18 0.323 0.768 0.540-
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)
0.469414970 0.229376260 0.483464610
0.560390160 0.462015340 0.382032720
0.331613310 0.366327570 0.668965920
0.326128320 0.631568740 0.575617560
0.331429010 0.229134110 0.570125150
0.603301830 0.310421580 0.439420400
0.277868750 0.518211590 0.701282610
0.513276630 0.620139040 0.413263450
0.330371270 0.115139690 0.662451310
0.215634290 0.234749650 0.479347050
0.667070080 0.237362530 0.327293890
0.694993130 0.328066900 0.555225460
0.127263560 0.508833040 0.707303070
0.344281560 0.551705720 0.832258950
0.353831160 0.790145880 0.381976830
0.553522580 0.692564300 0.285443490
0.586342730 0.678678750 0.525956160
0.323352780 0.768077270 0.539629360
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)
0.46941497 0.22937626 0.48346461
0.56039016 0.46201534 0.38203272
0.33161331 0.36632757 0.66896592
0.32612832 0.63156874 0.57561756
0.33142901 0.22913411 0.57012515
0.60330183 0.31042158 0.43942040
0.27786875 0.51821159 0.70128261
0.51327663 0.62013904 0.41326345
0.33037127 0.11513969 0.66245131
0.21563429 0.23474965 0.47934705
0.66707008 0.23736253 0.32729389
0.69499313 0.32806690 0.55522546
0.12726356 0.50883304 0.70730307
0.34428156 0.55170572 0.83225895
0.35383116 0.79014588 0.38197683
0.55352258 0.69256430 0.28544349
0.58634273 0.67867875 0.52595616
0.32335278 0.76807727 0.53962936
position of ions in cartesian coordinates (Angst):
4.69414970 2.29376260 4.83464610
5.60390160 4.62015340 3.82032720
3.31613310 3.66327570 6.68965920
3.26128320 6.31568740 5.75617560
3.31429010 2.29134110 5.70125150
6.03301830 3.10421580 4.39420400
2.77868750 5.18211590 7.01282610
5.13276630 6.20139040 4.13263450
3.30371270 1.15139690 6.62451310
2.15634290 2.34749650 4.79347050
6.67070080 2.37362530 3.27293890
6.94993130 3.28066900 5.55225460
1.27263560 5.08833040 7.07303070
3.44281560 5.51705720 8.32258950
3.53831160 7.90145880 3.81976830
5.53522580 6.92564300 2.85443490
5.86342730 6.78678750 5.25956160
3.23352780 7.68077270 5.39629360
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4070 (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) : 0.3589090E+03 (-0.1416746E+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 = 890.03347028
-Hartree energ DENC = -2706.28037729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.78872575
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02649221
eigenvalues EBANDS = -256.33112463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.90901990 eV
energy without entropy = 358.93551212 energy(sigma->0) = 358.91785064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3522352E+03 (-0.3403617E+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 = 890.03347028
-Hartree energ DENC = -2706.28037729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.78872575
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00328809
eigenvalues EBANDS = -608.59613913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.67378571 eV
energy without entropy = 6.67049761 energy(sigma->0) = 6.67268968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9717615E+02 (-0.9652803E+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 = 890.03347028
-Hartree energ DENC = -2706.28037729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.78872575
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01289067
eigenvalues EBANDS = -705.78188959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50236218 eV
energy without entropy = -90.51525285 energy(sigma->0) = -90.50665907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4687782E+01 (-0.4666886E+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 = 890.03347028
-Hartree energ DENC = -2706.28037729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.78872575
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160497
eigenvalues EBANDS = -710.46838599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.19014427 eV
energy without entropy = -95.20174925 energy(sigma->0) = -95.19401260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1064851E+00 (-0.1064266E+00)
number of electron 50.0000056 magnetization
augmentation part 2.6242355 magnetization
Broyden mixing:
rms(total) = 0.21274E+01 rms(broyden)= 0.21264E+01
rms(prec ) = 0.26504E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2706.28037729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.78872575
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160352
eigenvalues EBANDS = -710.57486967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.29662941 eV
energy without entropy = -95.30823293 energy(sigma->0) = -95.30049725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8170158E+01 (-0.3146054E+01)
number of electron 50.0000046 magnetization
augmentation part 1.9856454 magnetization
Broyden mixing:
rms(total) = 0.11169E+01 rms(broyden)= 0.11163E+01
rms(prec ) = 0.12499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0602
1.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2804.85678533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.21145462
PAW double counting = 2947.52849427 -2885.75707063
entropy T*S EENTRO = 0.01164932
eigenvalues EBANDS = -608.93283551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.12647177 eV
energy without entropy = -87.13812109 energy(sigma->0) = -87.13035488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7311776E+00 (-0.1950254E+00)
number of electron 50.0000043 magnetization
augmentation part 1.9564404 magnetization
Broyden mixing:
rms(total) = 0.48659E+00 rms(broyden)= 0.48653E+00
rms(prec ) = 0.59465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
0.9882 1.4665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2818.25416946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.50092008
PAW double counting = 4183.61942309 -4121.79226729
entropy T*S EENTRO = 0.01166685
eigenvalues EBANDS = -596.14948890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.39529415 eV
energy without entropy = -86.40696100 energy(sigma->0) = -86.39918310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3658249E+00 (-0.6655406E-01)
number of electron 50.0000044 magnetization
augmentation part 1.9618778 magnetization
Broyden mixing:
rms(total) = 0.17275E+00 rms(broyden)= 0.17272E+00
rms(prec ) = 0.23072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
2.0696 1.0562 1.0562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2834.84340836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.80281398
PAW double counting = 4888.12275839 -4826.30099767
entropy T*S EENTRO = 0.01166877
eigenvalues EBANDS = -580.49092586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.02946926 eV
energy without entropy = -86.04113803 energy(sigma->0) = -86.03335885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7037072E-01 (-0.1619767E-01)
number of electron 50.0000045 magnetization
augmentation part 1.9624958 magnetization
Broyden mixing:
rms(total) = 0.57529E-01 rms(broyden)= 0.57499E-01
rms(prec ) = 0.96705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
2.2680 1.0354 1.0354 1.5042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2848.49380890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65476931
PAW double counting = 5118.76490299 -5056.97682398
entropy T*S EENTRO = 0.01167534
eigenvalues EBANDS = -567.58843478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.95909855 eV
energy without entropy = -85.97077389 energy(sigma->0) = -85.96299033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9755758E-02 (-0.4805099E-02)
number of electron 50.0000044 magnetization
augmentation part 1.9600516 magnetization
Broyden mixing:
rms(total) = 0.33843E-01 rms(broyden)= 0.33820E-01
rms(prec ) = 0.61830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3368
2.2906 1.6011 0.9781 0.9781 0.8362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2855.52966033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.96581240
PAW double counting = 5138.02685498 -5076.25243257
entropy T*S EENTRO = 0.01168285
eigenvalues EBANDS = -560.84022159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.94934279 eV
energy without entropy = -85.96102564 energy(sigma->0) = -85.95323707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4253999E-03 (-0.9252877E-03)
number of electron 50.0000045 magnetization
augmentation part 1.9553622 magnetization
Broyden mixing:
rms(total) = 0.20747E-01 rms(broyden)= 0.20740E-01
rms(prec ) = 0.44977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
2.5194 2.2163 0.8941 0.8941 1.0875 1.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2856.88302077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.99564927
PAW double counting = 5126.82955603 -5065.04986417
entropy T*S EENTRO = 0.01168199
eigenvalues EBANDS = -559.52154121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.94891739 eV
energy without entropy = -85.96059938 energy(sigma->0) = -85.95281139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3627881E-02 (-0.1167871E-02)
number of electron 50.0000045 magnetization
augmentation part 1.9610519 magnetization
Broyden mixing:
rms(total) = 0.16073E-01 rms(broyden)= 0.16061E-01
rms(prec ) = 0.29148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4312
2.4885 2.4885 1.2456 0.9339 0.9339 0.9641 0.9641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2859.89772487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05259629
PAW double counting = 5088.65264206 -5026.84770264
entropy T*S EENTRO = 0.01168114
eigenvalues EBANDS = -556.59265872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.95254527 eV
energy without entropy = -85.96422641 energy(sigma->0) = -85.95643898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 694
total energy-change (2. order) :-0.3257559E-02 (-0.2880684E-03)
number of electron 50.0000045 magnetization
augmentation part 1.9585260 magnetization
Broyden mixing:
rms(total) = 0.70624E-02 rms(broyden)= 0.70579E-02
rms(prec ) = 0.16316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
3.1167 2.5188 1.9067 1.0819 0.9139 0.9139 0.9796 0.9796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2861.70490694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09521873
PAW double counting = 5084.75133719 -5022.94769776
entropy T*S EENTRO = 0.01168282
eigenvalues EBANDS = -554.83005834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.95580283 eV
energy without entropy = -85.96748565 energy(sigma->0) = -85.95969710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3212529E-02 (-0.1645069E-03)
number of electron 50.0000045 magnetization
augmentation part 1.9578196 magnetization
Broyden mixing:
rms(total) = 0.63765E-02 rms(broyden)= 0.63741E-02
rms(prec ) = 0.10695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5633
3.7669 2.5440 1.9575 0.9435 0.9435 1.0644 1.0644 0.8930 0.8930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2863.20293230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12122136
PAW double counting = 5088.31796176 -5026.50900870
entropy T*S EENTRO = 0.01168285
eigenvalues EBANDS = -553.36656181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.95901536 eV
energy without entropy = -85.97069820 energy(sigma->0) = -85.96290964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1520433E-02 (-0.4983748E-04)
number of electron 50.0000045 magnetization
augmentation part 1.9583809 magnetization
Broyden mixing:
rms(total) = 0.32140E-02 rms(broyden)= 0.32113E-02
rms(prec ) = 0.61527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6453
4.3976 2.6689 2.0656 1.3047 1.3047 0.9642 0.9642 0.9331 0.9331 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2863.49901308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11649496
PAW double counting = 5084.47102593 -5022.66048461
entropy T*S EENTRO = 0.01168248
eigenvalues EBANDS = -553.06886296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.96053579 eV
energy without entropy = -85.97221827 energy(sigma->0) = -85.96442995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1989001E-02 (-0.4138155E-04)
number of electron 50.0000045 magnetization
augmentation part 1.9586318 magnetization
Broyden mixing:
rms(total) = 0.29494E-02 rms(broyden)= 0.29474E-02
rms(prec ) = 0.44549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7085
5.5047 2.7600 2.3052 1.4829 0.9602 0.9602 1.0232 0.9091 0.9091 0.9896
0.9896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2863.74244160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11478857
PAW double counting = 5087.37070683 -5025.56103720
entropy T*S EENTRO = 0.01168256
eigenvalues EBANDS = -552.82484543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.96252479 eV
energy without entropy = -85.97420735 energy(sigma->0) = -85.96641898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.5213480E-03 (-0.6714435E-05)
number of electron 50.0000045 magnetization
augmentation part 1.9585271 magnetization
Broyden mixing:
rms(total) = 0.17789E-02 rms(broyden)= 0.17786E-02
rms(prec ) = 0.27878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7719
6.2688 2.7851 2.3724 1.8218 1.0993 1.0993 0.9826 0.9826 1.1408 0.9209
0.9209 0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2863.84391394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11585239
PAW double counting = 5088.64636802 -5026.83695131
entropy T*S EENTRO = 0.01168263
eigenvalues EBANDS = -552.72470542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.96304614 eV
energy without entropy = -85.97472877 energy(sigma->0) = -85.96694035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.6194639E-03 (-0.1402505E-04)
number of electron 50.0000045 magnetization
augmentation part 1.9585231 magnetization
Broyden mixing:
rms(total) = 0.12254E-02 rms(broyden)= 0.12235E-02
rms(prec ) = 0.18656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7969
6.6990 2.9317 2.5576 2.0359 1.0411 1.0411 1.1807 1.1807 0.9685 0.9015
0.9015 0.9604 0.9604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2863.84358537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11366128
PAW double counting = 5088.31009807 -5026.50047722
entropy T*S EENTRO = 0.01168264
eigenvalues EBANDS = -552.72366648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.96366560 eV
energy without entropy = -85.97534824 energy(sigma->0) = -85.96755982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.3247107E-03 (-0.2925105E-05)
number of electron 50.0000045 magnetization
augmentation part 1.9585478 magnetization
Broyden mixing:
rms(total) = 0.62482E-03 rms(broyden)= 0.62466E-03
rms(prec ) = 0.92266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8457
7.1535 3.4172 2.5040 2.2656 1.5808 1.0605 1.0605 0.9679 0.9679 1.1399
0.9015 0.9015 0.9594 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2863.83337403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11236081
PAW double counting = 5088.71569105 -5026.90597961
entropy T*S EENTRO = 0.01168261
eigenvalues EBANDS = -552.73299264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.96399031 eV
energy without entropy = -85.97567293 energy(sigma->0) = -85.96788452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1242692E-03 (-0.2956741E-05)
number of electron 50.0000045 magnetization
augmentation part 1.9584716 magnetization
Broyden mixing:
rms(total) = 0.49667E-03 rms(broyden)= 0.49588E-03
rms(prec ) = 0.68383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8775
7.3695 3.9592 2.4769 2.4769 1.6279 1.0299 1.0299 1.2419 1.2419 0.9687
0.9687 1.0201 0.9362 0.9073 0.9073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2863.82649189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11200273
PAW double counting = 5088.73463681 -5026.92489112
entropy T*S EENTRO = 0.01168262
eigenvalues EBANDS = -552.73967522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.96411458 eV
energy without entropy = -85.97579720 energy(sigma->0) = -85.96800879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.5096671E-04 (-0.6388894E-06)
number of electron 50.0000045 magnetization
augmentation part 1.9584760 magnetization
Broyden mixing:
rms(total) = 0.14943E-03 rms(broyden)= 0.14927E-03
rms(prec ) = 0.23722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8957
7.6648 4.3654 2.6376 2.4178 1.8843 1.0449 1.0449 1.3329 0.9694 0.9694
1.1580 1.1580 0.9144 0.9144 0.9274 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2863.81961756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11177883
PAW double counting = 5088.37582482 -5026.56609307
entropy T*S EENTRO = 0.01168264
eigenvalues EBANDS = -552.74636269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.96416555 eV
energy without entropy = -85.97584819 energy(sigma->0) = -85.96805976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2135945E-04 (-0.5873809E-06)
number of electron 50.0000045 magnetization
augmentation part 1.9584867 magnetization
Broyden mixing:
rms(total) = 0.35384E-03 rms(broyden)= 0.35372E-03
rms(prec ) = 0.44914E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8720
7.6759 4.5953 2.5978 2.5978 1.8012 1.6636 0.9754 0.9754 1.1184 1.1184
0.9042 0.9042 0.9192 1.0131 1.0131 0.9757 0.9757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2863.82055102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11193693
PAW double counting = 5088.34221437 -5026.53244676
entropy T*S EENTRO = 0.01168263
eigenvalues EBANDS = -552.74564453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.96418691 eV
energy without entropy = -85.97586954 energy(sigma->0) = -85.96808112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.7280743E-05 (-0.1129652E-06)
number of electron 50.0000045 magnetization
augmentation part 1.9584867 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.03347028
-Hartree energ DENC = -2863.82116885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11199450
PAW double counting = 5088.27730281 -5026.46756660
entropy T*S EENTRO = 0.01168263
eigenvalues EBANDS = -552.74506016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.96419419 eV
energy without entropy = -85.97587682 energy(sigma->0) = -85.96808840
--------------------------------------------------------------------------------------------------------
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 -79.9626 2 -80.1213 3 -79.5555 4 -79.0780 5 -93.2928
6 -93.4348 7 -93.0425 8 -94.0358 9 -39.9385 10 -39.9513
11 -39.9636 12 -39.9221 13 -39.5114 14 -39.4712 15 -38.3673
16 -39.8442 17 -40.1951 18 -41.0351
E-fermi : -4.5719 XC(G=0): -2.6882 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3593 2.00000
2 -23.8047 2.00000
3 -23.4121 2.00000
4 -21.9087 2.00000
5 -14.2589 2.00000
6 -13.2431 2.00000
7 -12.4149 2.00000
8 -10.6213 2.00000
9 -10.5343 2.00000
10 -9.7302 2.00000
11 -9.5316 2.00000
12 -9.1827 2.00000
13 -9.0578 2.00000
14 -8.6613 2.00000
15 -8.4375 2.00000
16 -8.1811 2.00000
17 -7.9194 2.00000
18 -7.3761 2.00000
19 -7.0817 2.00000
20 -6.9675 2.00000
21 -6.7456 2.00000
22 -6.3811 2.00000
23 -6.2600 2.00000
24 -5.5569 2.00000
25 -4.7314 1.97900
26 -2.2215 -0.00000
27 -0.5809 -0.00000
28 0.0837 -0.00000
29 0.4199 -0.00000
30 0.5164 -0.00000
31 0.5629 -0.00000
32 1.1918 0.00000
33 1.2639 0.00000
34 1.4270 0.00000
35 1.5988 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3597 2.00000
2 -23.8052 2.00000
3 -23.4127 2.00000
4 -21.9092 2.00000
5 -14.2592 2.00000
6 -13.2433 2.00000
7 -12.4154 2.00000
8 -10.6198 2.00000
9 -10.5349 2.00000
10 -9.7316 2.00000
11 -9.5336 2.00000
12 -9.1832 2.00000
13 -9.0577 2.00000
14 -8.6601 2.00000
15 -8.4382 2.00000
16 -8.1820 2.00000
17 -7.9210 2.00000
18 -7.3774 2.00000
19 -7.0830 2.00000
20 -6.9683 2.00000
21 -6.7472 2.00000
22 -6.3779 2.00000
23 -6.2630 2.00000
24 -5.5598 2.00000
25 -4.7322 1.98097
26 -2.2191 -0.00000
27 -0.5834 -0.00000
28 0.2344 -0.00000
29 0.4406 -0.00000
30 0.5332 -0.00000
31 0.6048 -0.00000
32 0.8776 0.00000
33 1.2171 0.00000
34 1.4207 0.00000
35 1.4822 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3597 2.00000
2 -23.8051 2.00000
3 -23.4127 2.00000
4 -21.9092 2.00000
5 -14.2586 2.00000
6 -13.2430 2.00000
7 -12.4171 2.00000
8 -10.6197 2.00000
9 -10.5399 2.00000
10 -9.7172 2.00000
11 -9.5326 2.00000
12 -9.1798 2.00000
13 -9.0602 2.00000
14 -8.6818 2.00000
15 -8.4376 2.00000
16 -8.1856 2.00000
17 -7.9203 2.00000
18 -7.3770 2.00000
19 -7.0788 2.00000
20 -6.9483 2.00000
21 -6.7493 2.00000
22 -6.3817 2.00000
23 -6.2516 2.00000
24 -5.5584 2.00000
25 -4.7498 2.01919
26 -2.2167 -0.00000
27 -0.6550 -0.00000
28 0.1291 -0.00000
29 0.4263 -0.00000
30 0.4439 -0.00000
31 0.9454 0.00000
32 1.0615 0.00000
33 1.1419 0.00000
34 1.3683 0.00000
35 1.4662 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3598 2.00000
2 -23.8051 2.00000
3 -23.4126 2.00000
4 -21.9092 2.00000
5 -14.2592 2.00000
6 -13.2432 2.00000
7 -12.4153 2.00000
8 -10.6212 2.00000
9 -10.5349 2.00000
10 -9.7305 2.00000
11 -9.5321 2.00000
12 -9.1843 2.00000
13 -9.0572 2.00000
14 -8.6619 2.00000
15 -8.4364 2.00000
16 -8.1840 2.00000
17 -7.9201 2.00000
18 -7.3782 2.00000
19 -7.0816 2.00000
20 -6.9675 2.00000
21 -6.7460 2.00000
22 -6.3812 2.00000
23 -6.2611 2.00000
24 -5.5592 2.00000
25 -4.7320 1.98055
26 -2.2220 -0.00000
27 -0.5863 -0.00000
28 0.2443 -0.00000
29 0.3419 -0.00000
30 0.5364 -0.00000
31 0.7318 -0.00000
32 0.8443 0.00000
33 1.2755 0.00000
34 1.4275 0.00000
35 1.4797 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3597 2.00000
2 -23.8052 2.00000
3 -23.4125 2.00000
4 -21.9092 2.00000
5 -14.2586 2.00000
6 -13.2431 2.00000
7 -12.4172 2.00000
8 -10.6180 2.00000
9 -10.5400 2.00000
10 -9.7181 2.00000
11 -9.5341 2.00000
12 -9.1798 2.00000
13 -9.0597 2.00000
14 -8.6802 2.00000
15 -8.4376 2.00000
16 -8.1857 2.00000
17 -7.9211 2.00000
18 -7.3773 2.00000
19 -7.0794 2.00000
20 -6.9483 2.00000
21 -6.7500 2.00000
22 -6.3774 2.00000
23 -6.2542 2.00000
24 -5.5604 2.00000
25 -4.7501 2.01966
26 -2.2145 -0.00000
27 -0.6529 -0.00000
28 0.2696 -0.00000
29 0.4085 -0.00000
30 0.6112 -0.00000
31 0.8469 0.00000
32 0.9355 0.00000
33 1.1362 0.00000
34 1.2981 0.00000
35 1.4186 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3596 2.00000
2 -23.8051 2.00000
3 -23.4126 2.00000
4 -21.9092 2.00000
5 -14.2586 2.00000
6 -13.2429 2.00000
7 -12.4173 2.00000
8 -10.6195 2.00000
9 -10.5399 2.00000
10 -9.7171 2.00000
11 -9.5326 2.00000
12 -9.1808 2.00000
13 -9.0591 2.00000
14 -8.6820 2.00000
15 -8.4357 2.00000
16 -8.1879 2.00000
17 -7.9200 2.00000
18 -7.3782 2.00000
19 -7.0779 2.00000
20 -6.9477 2.00000
21 -6.7488 2.00000
22 -6.3811 2.00000
23 -6.2517 2.00000
24 -5.5599 2.00000
25 -4.7500 2.01942
26 -2.2171 -0.00000
27 -0.6602 -0.00000
28 0.2403 -0.00000
29 0.4186 -0.00000
30 0.5366 -0.00000
31 0.9017 0.00000
32 0.9419 0.00000
33 1.1859 0.00000
34 1.3288 0.00000
35 1.3890 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3597 2.00000
2 -23.8051 2.00000
3 -23.4126 2.00000
4 -21.9092 2.00000
5 -14.2592 2.00000
6 -13.2433 2.00000
7 -12.4155 2.00000
8 -10.6195 2.00000
9 -10.5348 2.00000
10 -9.7315 2.00000
11 -9.5337 2.00000
12 -9.1843 2.00000
13 -9.0567 2.00000
14 -8.6603 2.00000
15 -8.4365 2.00000
16 -8.1843 2.00000
17 -7.9208 2.00000
18 -7.3788 2.00000
19 -7.0820 2.00000
20 -6.9674 2.00000
21 -6.7469 2.00000
22 -6.3769 2.00000
23 -6.2631 2.00000
24 -5.5613 2.00000
25 -4.7325 1.98164
26 -2.2193 -0.00000
27 -0.5860 -0.00000
28 0.3119 -0.00000
29 0.4433 -0.00000
30 0.4997 -0.00000
31 0.7646 0.00000
32 1.1052 0.00000
33 1.1703 0.00000
34 1.1918 0.00000
35 1.3557 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3592 2.00000
2 -23.8048 2.00000
3 -23.4122 2.00000
4 -21.9088 2.00000
5 -14.2585 2.00000
6 -13.2427 2.00000
7 -12.4172 2.00000
8 -10.6176 2.00000
9 -10.5396 2.00000
10 -9.7177 2.00000
11 -9.5338 2.00000
12 -9.1805 2.00000
13 -9.0582 2.00000
14 -8.6799 2.00000
15 -8.4355 2.00000
16 -8.1878 2.00000
17 -7.9205 2.00000
18 -7.3782 2.00000
19 -7.0779 2.00000
20 -6.9473 2.00000
21 -6.7490 2.00000
22 -6.3760 2.00000
23 -6.2535 2.00000
24 -5.5614 2.00000
25 -4.7500 2.01958
26 -2.2147 -0.00000
27 -0.6549 -0.00000
28 0.3472 -0.00000
29 0.4400 -0.00000
30 0.5540 -0.00000
31 0.8997 0.00000
32 1.1360 0.00000
33 1.1766 0.00000
34 1.2479 0.00000
35 1.4239 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
13.723 -16.818 -0.039 -0.021 0.001 0.049 0.026 -0.001
-16.818 20.640 0.050 0.027 -0.001 -0.063 -0.033 0.002
-0.039 0.050 -10.299 0.013 -0.039 12.729 -0.018 0.052
-0.021 0.027 0.013 -10.304 0.063 -0.018 12.736 -0.085
0.001 -0.001 -0.039 0.063 -10.406 0.052 -0.085 12.873
0.049 -0.063 12.729 -0.018 0.052 -15.655 0.024 -0.071
0.026 -0.033 -0.018 12.736 -0.085 0.024 -15.663 0.114
-0.001 0.002 0.052 -0.085 12.873 -0.071 0.114 -15.847
total augmentation occupancy for first ion, spin component: 1
3.038 0.588 0.141 0.072 -0.005 0.057 0.029 -0.002
0.588 0.144 0.127 0.066 -0.004 0.026 0.013 -0.001
0.141 0.127 2.275 -0.026 0.078 0.279 -0.018 0.053
0.072 0.066 -0.026 2.307 -0.129 -0.018 0.290 -0.086
-0.005 -0.004 0.078 -0.129 2.492 0.053 -0.086 0.425
0.057 0.026 0.279 -0.018 0.053 0.038 -0.005 0.015
0.029 0.013 -0.018 0.290 -0.086 -0.005 0.042 -0.024
-0.002 -0.001 0.053 -0.086 0.425 0.015 -0.024 0.080
------------------------ 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 -49.89786 1145.91317 -205.98393 -92.91470 -56.35749 -639.04549
Hartree 699.13156 1560.91605 603.77329 -58.65635 -40.91191 -445.82306
E(xc) -201.58385 -200.56438 -201.69779 -0.21520 -0.21482 -0.61796
Local -1230.08705 -3256.72783 -991.09636 147.00342 97.27753 1068.19304
n-local 15.48221 18.34825 19.73775 0.10031 0.70920 1.51155
augment 7.40917 5.44383 7.23827 0.45031 -0.07041 0.65632
Kinetic 745.80899 704.95492 751.52601 6.73624 1.10874 17.24355
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2037955 -14.1829418 -8.9697103 2.5040233 1.5408450 2.1179560
in kB -9.9395805 -22.7235878 -14.3710665 4.0118894 2.4687069 3.3933410
external PRESSURE = -15.6780782 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
-----------------------------------------------------------------------------------------------
-.291E+02 0.178E+03 0.617E+02 0.296E+02 -.194E+03 -.702E+02 -.441E+00 0.158E+02 0.841E+01 -.509E-04 0.846E-03 0.823E-03
-.845E+02 -.451E+02 0.146E+03 0.874E+02 0.442E+02 -.164E+03 -.382E+01 0.162E+01 0.185E+02 0.242E-03 -.165E-03 -.109E-03
0.382E+02 0.538E+02 -.151E+03 -.276E+02 -.598E+02 0.163E+03 -.105E+02 0.521E+01 -.133E+02 0.243E-03 -.356E-03 0.215E-03
0.641E+02 -.135E+03 0.452E+01 -.599E+02 0.141E+03 -.208E+02 -.394E+01 -.497E+01 0.162E+02 0.269E-03 0.278E-03 0.999E-04
0.119E+03 0.131E+03 -.130E+02 -.122E+03 -.133E+03 0.131E+02 0.257E+01 0.370E+01 0.899E+00 -.111E-02 0.328E-03 0.121E-02
-.166E+03 0.649E+02 0.286E+02 0.169E+03 -.670E+02 -.278E+02 -.318E+01 0.272E+01 -.104E+01 0.894E-03 0.143E-02 -.496E-03
0.942E+02 -.700E+02 -.127E+03 -.961E+02 0.695E+02 0.131E+03 0.217E+01 0.167E+01 -.447E+01 0.258E-03 -.443E-03 -.967E-04
-.173E+01 -.127E+03 0.447E+02 0.148E+02 0.133E+03 -.461E+02 -.132E+02 -.436E+01 0.100E+01 0.297E-03 -.646E-03 -.819E-04
0.100E+02 0.409E+02 -.298E+02 -.100E+02 -.438E+02 0.320E+02 0.161E-01 0.255E+01 -.213E+01 -.732E-04 -.250E-04 0.563E-04
0.452E+02 0.137E+02 0.269E+02 -.479E+02 -.136E+02 -.291E+02 0.258E+01 -.139E+00 0.202E+01 -.481E-04 -.289E-04 0.102E-03
-.315E+02 0.265E+02 0.356E+02 0.329E+02 -.281E+02 -.381E+02 -.139E+01 0.162E+01 0.246E+01 0.527E-04 0.257E-04 -.444E-04
-.434E+02 0.395E+01 -.300E+02 0.454E+02 -.357E+01 0.325E+02 -.197E+01 -.374E+00 -.248E+01 0.286E-04 0.696E-04 0.265E-04
0.487E+02 -.457E+01 -.146E+02 -.514E+02 0.459E+01 0.147E+02 0.301E+01 0.230E+00 -.940E-01 -.341E-04 -.309E-04 0.400E-04
-.865E+01 -.157E+02 -.471E+02 0.977E+01 0.165E+02 0.496E+02 -.139E+01 -.639E+00 -.265E+01 0.276E-04 0.140E-04 0.327E-06
0.110E+02 -.217E+02 0.232E+02 -.109E+02 0.213E+02 -.223E+02 0.226E+00 -.362E+00 0.578E+00 0.456E-04 0.375E-04 0.133E-04
-.138E+02 -.275E+02 0.362E+02 0.142E+02 0.284E+02 -.383E+02 -.760E+00 -.150E+01 0.245E+01 0.406E-04 0.251E-05 -.184E-04
-.328E+02 -.292E+02 -.225E+02 0.346E+02 0.305E+02 0.253E+02 -.161E+01 -.139E+01 -.255E+01 0.118E-04 0.999E-06 0.170E-04
0.125E+02 -.560E+02 0.410E+01 -.123E+02 0.542E+02 -.505E+01 0.109E+00 -.126E+01 0.396E-01 0.232E-04 0.391E-05 0.939E-04
-----------------------------------------------------------------------------------------------
0.315E+02 -.201E+02 -.239E+02 -.711E-14 0.149E-12 -.799E-13 -.315E+02 0.201E+02 0.238E+02 0.112E-02 0.134E-02 0.185E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69415 2.29376 4.83465 0.032467 -0.328478 -0.137334
5.60390 4.62015 3.82033 -0.847160 0.747577 0.526983
3.31613 3.66328 6.68966 0.079484 -0.710955 -0.845208
3.26128 6.31569 5.75618 0.310409 0.621351 -0.065926
3.31429 2.29134 5.70125 -0.002748 1.357622 0.973338
6.03302 3.10422 4.39420 -0.064489 0.607719 -0.179264
2.77869 5.18212 7.01283 0.294061 1.085062 -0.849600
5.13277 6.20139 4.13263 -0.128482 0.981187 -0.424165
3.30371 1.15140 6.62451 -0.013561 -0.326598 0.076257
2.15634 2.34750 4.79347 -0.188691 -0.066705 -0.178027
6.67070 2.37363 3.27294 0.002845 0.050527 -0.019310
6.94993 3.28067 5.55225 -0.000969 0.004148 0.016954
1.27264 5.08833 7.07303 0.293757 0.257160 0.050028
3.44282 5.51706 8.32259 -0.268399 0.120115 -0.230268
3.53831 7.90146 3.81977 0.327510 -0.754249 1.568497
5.53523 6.92564 2.85443 -0.284522 -0.554808 0.291761
5.86343 6.78679 5.25956 0.142370 -0.052784 0.333008
3.23353 7.68077 5.39629 0.316118 -3.037892 -0.907723
-----------------------------------------------------------------------------------
total drift: 0.011385 0.006772 -0.021691
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -85.9641941903 eV
energy without entropy= -85.9758768197 energy(sigma->0) = -85.96808840
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.989 0.005 4.229
2 1.239 2.934 0.005 4.178
3 1.236 2.955 0.004 4.196
4 1.269 2.777 0.003 4.049
5 0.675 0.950 0.294 1.919
6 0.674 0.950 0.298 1.921
7 0.673 0.908 0.259 1.840
8 0.685 0.819 0.174 1.679
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.149 0.001 0.000 0.150
14 0.149 0.001 0.000 0.150
15 0.114 0.000 0.000 0.114
16 0.144 0.001 0.000 0.145
17 0.152 0.001 0.000 0.152
18 0.085 0.001 0.000 0.086
--------------------------------------------------
tot 9.09 15.29 1.04 25.42
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): 166.151
User time (sec): 165.323
System time (sec): 0.828
Elapsed time (sec): 166.376
Maximum memory used (kb): 889236.
Average memory used (kb): N/A
Minor page faults: 176852
Major page faults: 0
Voluntary context switches: 3080