./iterations/neb0_image07_iter201_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 05:52:14
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 0.474 0.232 0.496- 6 1.64 5 1.65
2 0.598 0.463 0.422- 8 1.64 6 1.64
3 0.307 0.349 0.678- 7 1.64 5 1.65
4 0.352 0.547 0.503- 8 1.65 7 1.66
5 0.333 0.218 0.581- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.615 0.302 0.452- 12 1.49 11 1.49 1 1.64 2 1.64
7 0.291 0.510 0.653- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.496 0.590 0.435- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.345 0.098 0.668- 5 1.48
10 0.221 0.208 0.483- 5 1.49
11 0.661 0.235 0.326- 6 1.49
12 0.714 0.288 0.563- 6 1.49
13 0.148 0.550 0.651- 7 1.48
14 0.368 0.580 0.759- 7 1.49
15 0.344 0.915 0.501- 18 0.75
16 0.470 0.638 0.296- 8 1.49
17 0.558 0.693 0.523- 8 1.49
18 0.314 0.857 0.539- 15 0.75
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)
0.473932490 0.231935480 0.495680170
0.598230420 0.462650860 0.422404170
0.306751880 0.348741790 0.678295540
0.352372290 0.546547310 0.503371240
0.333243500 0.218095290 0.581258580
0.615469350 0.301726670 0.451742300
0.290585440 0.510301210 0.653201640
0.495973400 0.590414780 0.434866090
0.344649020 0.098230860 0.668143910
0.221441590 0.207968600 0.482647890
0.661444090 0.235039300 0.326379910
0.713862290 0.287720830 0.562894610
0.147872320 0.550321930 0.651012540
0.367935280 0.580318330 0.759093860
0.344121660 0.914845240 0.501485470
0.469549630 0.637976940 0.296494820
0.558397670 0.692747180 0.523202080
0.314253630 0.856935220 0.538882970
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)
0.47393249 0.23193548 0.49568017
0.59823042 0.46265086 0.42240417
0.30675188 0.34874179 0.67829554
0.35237229 0.54654731 0.50337124
0.33324350 0.21809529 0.58125858
0.61546935 0.30172667 0.45174230
0.29058544 0.51030121 0.65320164
0.49597340 0.59041478 0.43486609
0.34464902 0.09823086 0.66814391
0.22144159 0.20796860 0.48264789
0.66144409 0.23503930 0.32637991
0.71386229 0.28772083 0.56289461
0.14787232 0.55032193 0.65101254
0.36793528 0.58031833 0.75909386
0.34412166 0.91484524 0.50148547
0.46954963 0.63797694 0.29649482
0.55839767 0.69274718 0.52320208
0.31425363 0.85693522 0.53888297
position of ions in cartesian coordinates (Angst):
4.73932490 2.31935480 4.95680170
5.98230420 4.62650860 4.22404170
3.06751880 3.48741790 6.78295540
3.52372290 5.46547310 5.03371240
3.33243500 2.18095290 5.81258580
6.15469350 3.01726670 4.51742300
2.90585440 5.10301210 6.53201640
4.95973400 5.90414780 4.34866090
3.44649020 0.98230860 6.68143910
2.21441590 2.07968600 4.82647890
6.61444090 2.35039300 3.26379910
7.13862290 2.87720830 5.62894610
1.47872320 5.50321930 6.51012540
3.67935280 5.80318330 7.59093860
3.44121660 9.14845240 5.01485470
4.69549630 6.37976940 2.96494820
5.58397670 6.92747180 5.23202080
3.14253630 8.56935220 5.38882970
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4061 (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) : 0.3706877E+03 (-0.1431970E+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 = 1096.72511230
-Hartree energ DENC = -2889.00301026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11725635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00057678
eigenvalues EBANDS = -269.87590034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.68769926 eV
energy without entropy = 370.68827604 energy(sigma->0) = 370.68789152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3672254E+03 (-0.3549568E+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 = 1096.72511230
-Hartree energ DENC = -2889.00301026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11725635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01002656
eigenvalues EBANDS = -637.11186113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.46234181 eV
energy without entropy = 3.45231525 energy(sigma->0) = 3.45899962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9997178E+02 (-0.9967250E+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 = 1096.72511230
-Hartree energ DENC = -2889.00301026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11725635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01454475
eigenvalues EBANDS = -737.08816282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.50944169 eV
energy without entropy = -96.52398644 energy(sigma->0) = -96.51428994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4554759E+01 (-0.4542015E+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 = 1096.72511230
-Hartree energ DENC = -2889.00301026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11725635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01681568
eigenvalues EBANDS = -741.64519303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.06420096 eV
energy without entropy = -101.08101665 energy(sigma->0) = -101.06980619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9196474E-01 (-0.9190925E-01)
number of electron 49.9999969 magnetization
augmentation part 2.6906415 magnetization
Broyden mixing:
rms(total) = 0.22581E+01 rms(broyden)= 0.22572E+01
rms(prec ) = 0.27605E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -2889.00301026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11725635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01655761
eigenvalues EBANDS = -741.73689969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15616570 eV
energy without entropy = -101.17272331 energy(sigma->0) = -101.16168490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8590779E+01 (-0.3074230E+01)
number of electron 49.9999974 magnetization
augmentation part 2.1216387 magnetization
Broyden mixing:
rms(total) = 0.11824E+01 rms(broyden)= 0.11820E+01
rms(prec ) = 0.13142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
1.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -2990.35088145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91558644
PAW double counting = 3142.15729700 -3080.52903213
entropy T*S EENTRO = 0.01681910
eigenvalues EBANDS = -637.13543952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56538707 eV
energy without entropy = -92.58220617 energy(sigma->0) = -92.57099343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8437078E+00 (-0.1720496E+00)
number of electron 49.9999976 magnetization
augmentation part 2.0367027 magnetization
Broyden mixing:
rms(total) = 0.47907E+00 rms(broyden)= 0.47901E+00
rms(prec ) = 0.58280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1144 1.4395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -3016.47656211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06080410
PAW double counting = 4832.10774763 -4770.59558785
entropy T*S EENTRO = 0.01483626
eigenvalues EBANDS = -612.19318080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72167928 eV
energy without entropy = -91.73651554 energy(sigma->0) = -91.72662470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3720012E+00 (-0.5357563E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0565608 magnetization
Broyden mixing:
rms(total) = 0.16210E+00 rms(broyden)= 0.16208E+00
rms(prec ) = 0.22121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1964 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -3032.03504140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34981023
PAW double counting = 5593.43302089 -5531.92942245
entropy T*S EENTRO = 0.01339972
eigenvalues EBANDS = -597.54170853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34967805 eV
energy without entropy = -91.36307777 energy(sigma->0) = -91.35414462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8152434E-01 (-0.1285471E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0578379 magnetization
Broyden mixing:
rms(total) = 0.41991E-01 rms(broyden)= 0.41970E-01
rms(prec ) = 0.84740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5802
2.4480 1.0932 1.0932 1.6864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -3047.82807309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34964960
PAW double counting = 5889.58142599 -5828.13279074
entropy T*S EENTRO = 0.01310417
eigenvalues EBANDS = -582.61173313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26815371 eV
energy without entropy = -91.28125787 energy(sigma->0) = -91.27252176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8716475E-02 (-0.4157655E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0479937 magnetization
Broyden mixing:
rms(total) = 0.29020E-01 rms(broyden)= 0.29009E-01
rms(prec ) = 0.52177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6516
2.4935 2.4935 0.9557 1.1576 1.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -3057.55766265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72797657
PAW double counting = 5901.86305099 -5840.42679495
entropy T*S EENTRO = 0.01333414
eigenvalues EBANDS = -573.23960484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25943723 eV
energy without entropy = -91.27277137 energy(sigma->0) = -91.26388195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4424195E-02 (-0.1166024E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0545969 magnetization
Broyden mixing:
rms(total) = 0.14252E-01 rms(broyden)= 0.14245E-01
rms(prec ) = 0.29586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6384
2.7623 1.8968 1.8968 0.9585 1.1579 1.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -3059.02247636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64308910
PAW double counting = 5820.63660326 -5759.15558284
entropy T*S EENTRO = 0.01341577
eigenvalues EBANDS = -571.73917386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26386143 eV
energy without entropy = -91.27727720 energy(sigma->0) = -91.26833335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2967670E-02 (-0.2541152E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0544739 magnetization
Broyden mixing:
rms(total) = 0.95813E-02 rms(broyden)= 0.95806E-02
rms(prec ) = 0.18536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7977
3.6866 2.5262 2.1104 1.1505 1.1505 0.9798 0.9798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -3061.87697075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74274694
PAW double counting = 5842.73208354 -5781.24948101
entropy T*S EENTRO = 0.01331279
eigenvalues EBANDS = -568.98878411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26682910 eV
energy without entropy = -91.28014189 energy(sigma->0) = -91.27126669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3754675E-02 (-0.1551743E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0528838 magnetization
Broyden mixing:
rms(total) = 0.50368E-02 rms(broyden)= 0.50343E-02
rms(prec ) = 0.94084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7573
3.7579 2.3476 2.2424 0.9393 1.1696 1.1696 1.2160 1.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -3063.63597681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75878864
PAW double counting = 5839.67096808 -5778.18608062
entropy T*S EENTRO = 0.01332074
eigenvalues EBANDS = -567.25186730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27058377 eV
energy without entropy = -91.28390451 energy(sigma->0) = -91.27502402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.3407443E-02 (-0.9735418E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0538798 magnetization
Broyden mixing:
rms(total) = 0.48613E-02 rms(broyden)= 0.48592E-02
rms(prec ) = 0.73398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8628
5.1515 2.4802 2.4802 1.1202 1.1202 0.8939 1.2790 1.1199 1.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -3063.97147709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75213933
PAW double counting = 5841.66503814 -5780.18028929
entropy T*S EENTRO = 0.01350771
eigenvalues EBANDS = -566.91317352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27399121 eV
energy without entropy = -91.28749892 energy(sigma->0) = -91.27849378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1310755E-02 (-0.4149911E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0525778 magnetization
Broyden mixing:
rms(total) = 0.36957E-02 rms(broyden)= 0.36943E-02
rms(prec ) = 0.52712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8649
5.7780 2.7335 2.0660 2.0660 1.1358 1.1358 0.9417 0.9417 0.9251 0.9251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -3064.37642652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76522020
PAW double counting = 5848.12573152 -5786.64474934
entropy T*S EENTRO = 0.01347425
eigenvalues EBANDS = -566.51881558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27530197 eV
energy without entropy = -91.28877622 energy(sigma->0) = -91.27979339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8507130E-03 (-0.1952257E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0526617 magnetization
Broyden mixing:
rms(total) = 0.14083E-02 rms(broyden)= 0.14066E-02
rms(prec ) = 0.24878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9805
6.7409 3.1041 2.5218 1.9326 1.1782 1.1782 1.2405 0.9615 0.9615 0.9834
0.9834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -3064.29761608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75579996
PAW double counting = 5844.10766551 -5782.62532985
entropy T*S EENTRO = 0.01342560
eigenvalues EBANDS = -566.59036132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27615268 eV
energy without entropy = -91.28957828 energy(sigma->0) = -91.28062788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.8745315E-03 (-0.1290119E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0529677 magnetization
Broyden mixing:
rms(total) = 0.16018E-02 rms(broyden)= 0.16012E-02
rms(prec ) = 0.21306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9659
7.0258 3.3031 2.4999 2.1525 1.4905 0.9946 0.9946 1.1516 1.1516 0.9693
0.9693 0.8882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -3064.27454647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75386358
PAW double counting = 5843.36515899 -5781.88183950
entropy T*S EENTRO = 0.01340304
eigenvalues EBANDS = -566.61333035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27702721 eV
energy without entropy = -91.29043025 energy(sigma->0) = -91.28149489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2329140E-03 (-0.2445685E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0529123 magnetization
Broyden mixing:
rms(total) = 0.71583E-03 rms(broyden)= 0.71564E-03
rms(prec ) = 0.95813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0180
7.1827 3.7617 2.5966 2.5966 1.7019 1.0540 1.0540 1.1565 1.1565 1.1214
1.0773 0.9130 0.8620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -3064.25067483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75216587
PAW double counting = 5842.32757777 -5780.84411097
entropy T*S EENTRO = 0.01343462
eigenvalues EBANDS = -566.63591608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27726013 eV
energy without entropy = -91.29069474 energy(sigma->0) = -91.28173833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.1519781E-03 (-0.3777174E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0528630 magnetization
Broyden mixing:
rms(total) = 0.70040E-03 rms(broyden)= 0.69979E-03
rms(prec ) = 0.88267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9855
7.4663 4.2944 2.5767 2.4538 1.8815 1.0562 1.0562 1.1458 1.1458 1.0400
1.0400 0.9431 0.8486 0.8486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -3064.23217914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75138963
PAW double counting = 5842.11289789 -5780.62919775
entropy T*S EENTRO = 0.01344743
eigenvalues EBANDS = -566.65403367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27741210 eV
energy without entropy = -91.29085953 energy(sigma->0) = -91.28189458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1282042E-04 (-0.1964393E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0528332 magnetization
Broyden mixing:
rms(total) = 0.39612E-03 rms(broyden)= 0.39609E-03
rms(prec ) = 0.51417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9838
7.6574 4.5576 2.7362 2.4554 1.9620 1.0819 1.0819 1.1550 1.1550 1.0073
1.0073 1.0284 1.0284 0.9689 0.8749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -3064.24290280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75228707
PAW double counting = 5842.58370013 -5781.10020571
entropy T*S EENTRO = 0.01343769
eigenvalues EBANDS = -566.64400481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27742492 eV
energy without entropy = -91.29086262 energy(sigma->0) = -91.28190416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2405302E-04 (-0.5217985E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0527974 magnetization
Broyden mixing:
rms(total) = 0.12563E-03 rms(broyden)= 0.12504E-03
rms(prec ) = 0.17873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9767
7.8632 4.6503 2.7048 2.6181 1.8228 1.8228 1.0938 1.0938 1.1449 1.1449
1.0506 1.0506 0.9333 0.9333 0.8499 0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -3064.24569059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75262675
PAW double counting = 5842.69933345 -5781.21599705
entropy T*S EENTRO = 0.01343100
eigenvalues EBANDS = -566.64141604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27744898 eV
energy without entropy = -91.29087998 energy(sigma->0) = -91.28192598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1368523E-04 (-0.1731906E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0528084 magnetization
Broyden mixing:
rms(total) = 0.14573E-03 rms(broyden)= 0.14569E-03
rms(prec ) = 0.18724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9768
7.9865 4.8927 2.9616 2.5440 2.2641 1.9033 1.0478 1.0478 0.9637 0.9637
1.1362 1.1362 0.9990 0.9990 0.9461 0.9461 0.8680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -3064.24512288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75256035
PAW double counting = 5842.85982382 -5781.37661009
entropy T*S EENTRO = 0.01343071
eigenvalues EBANDS = -566.64180808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27746266 eV
energy without entropy = -91.29089338 energy(sigma->0) = -91.28193957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.3078778E-05 (-0.3969149E-07)
number of electron 49.9999975 magnetization
augmentation part 2.0528084 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.72511230
-Hartree energ DENC = -3064.24641068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75265194
PAW double counting = 5842.97201658 -5781.48885799
entropy T*S EENTRO = 0.01343055
eigenvalues EBANDS = -566.64055963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27746574 eV
energy without entropy = -91.29089629 energy(sigma->0) = -91.28194259
--------------------------------------------------------------------------------------------------------
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 -79.6962 2 -79.6753 3 -79.7514 4 -79.7080 5 -93.1808
6 -93.1267 7 -93.2121 8 -93.1254 9 -39.7119 10 -39.6451
11 -39.6227 12 -39.5872 13 -39.8297 14 -39.8118 15 -40.5666
16 -39.6940 17 -39.6623 18 -40.5579
E-fermi : -5.6854 XC(G=0): -2.5807 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3309 2.00000
2 -23.8309 2.00000
3 -23.7247 2.00000
4 -23.2388 2.00000
5 -14.2064 2.00000
6 -13.0514 2.00000
7 -12.9867 2.00000
8 -11.0190 2.00000
9 -10.3626 2.00000
10 -9.6198 2.00000
11 -9.3671 2.00000
12 -9.2868 2.00000
13 -9.1964 2.00000
14 -9.0260 2.00000
15 -8.7181 2.00000
16 -8.6444 2.00000
17 -8.1082 2.00000
18 -7.6774 2.00000
19 -7.5175 2.00000
20 -7.2074 2.00000
21 -7.0256 2.00000
22 -6.8833 2.00000
23 -6.2826 2.00020
24 -6.1486 2.00506
25 -5.8474 1.98505
26 0.1827 0.00000
27 0.3543 0.00000
28 0.5543 0.00000
29 0.5797 0.00000
30 0.6980 0.00000
31 1.1542 0.00000
32 1.3787 0.00000
33 1.5239 0.00000
34 1.5392 0.00000
35 1.7551 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3314 2.00000
2 -23.8314 2.00000
3 -23.7251 2.00000
4 -23.2394 2.00000
5 -14.2066 2.00000
6 -13.0518 2.00000
7 -12.9871 2.00000
8 -11.0194 2.00000
9 -10.3613 2.00000
10 -9.6212 2.00000
11 -9.3670 2.00000
12 -9.2876 2.00000
13 -9.1988 2.00000
14 -9.0260 2.00000
15 -8.7171 2.00000
16 -8.6456 2.00000
17 -8.1085 2.00000
18 -7.6788 2.00000
19 -7.5187 2.00000
20 -7.2075 2.00000
21 -7.0267 2.00000
22 -6.8840 2.00000
23 -6.2820 2.00021
24 -6.1493 2.00499
25 -5.8520 1.99600
26 0.2988 0.00000
27 0.3334 0.00000
28 0.5065 0.00000
29 0.7009 0.00000
30 0.7814 0.00000
31 0.9373 0.00000
32 1.2808 0.00000
33 1.4953 0.00000
34 1.5302 0.00000
35 1.7232 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3313 2.00000
2 -23.8314 2.00000
3 -23.7253 2.00000
4 -23.2393 2.00000
5 -14.2059 2.00000
6 -13.0536 2.00000
7 -12.9880 2.00000
8 -11.0189 2.00000
9 -10.2904 2.00000
10 -9.6929 2.00000
11 -9.4903 2.00000
12 -9.3336 2.00000
13 -9.2028 2.00000
14 -8.8227 2.00000
15 -8.7106 2.00000
16 -8.6376 2.00000
17 -8.1427 2.00000
18 -7.6774 2.00000
19 -7.5165 2.00000
20 -7.2026 2.00000
21 -7.0396 2.00000
22 -6.8901 2.00000
23 -6.2786 2.00023
24 -6.1482 2.00510
25 -5.8503 1.99212
26 0.2448 0.00000
27 0.2843 0.00000
28 0.5269 0.00000
29 0.5487 0.00000
30 0.9497 0.00000
31 1.0034 0.00000
32 1.3404 0.00000
33 1.5708 0.00000
34 1.7081 0.00000
35 1.8009 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3313 2.00000
2 -23.8314 2.00000
3 -23.7251 2.00000
4 -23.2394 2.00000
5 -14.2066 2.00000
6 -13.0517 2.00000
7 -12.9870 2.00000
8 -11.0195 2.00000
9 -10.3625 2.00000
10 -9.6204 2.00000
11 -9.3676 2.00000
12 -9.2873 2.00000
13 -9.1970 2.00000
14 -9.0267 2.00000
15 -8.7188 2.00000
16 -8.6442 2.00000
17 -8.1090 2.00000
18 -7.6783 2.00000
19 -7.5183 2.00000
20 -7.2084 2.00000
21 -7.0246 2.00000
22 -6.8841 2.00000
23 -6.2849 2.00019
24 -6.1487 2.00506
25 -5.8490 1.98898
26 0.2312 0.00000
27 0.4528 0.00000
28 0.5107 0.00000
29 0.7032 0.00000
30 0.7163 0.00000
31 0.7867 0.00000
32 1.3388 0.00000
33 1.4398 0.00000
34 1.7004 0.00000
35 1.7386 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3312 2.00000
2 -23.8314 2.00000
3 -23.7251 2.00000
4 -23.2394 2.00000
5 -14.2059 2.00000
6 -13.0537 2.00000
7 -12.9880 2.00000
8 -11.0188 2.00000
9 -10.2887 2.00000
10 -9.6931 2.00000
11 -9.4909 2.00000
12 -9.3338 2.00000
13 -9.2048 2.00000
14 -8.8218 2.00000
15 -8.7093 2.00000
16 -8.6383 2.00000
17 -8.1424 2.00000
18 -7.6776 2.00000
19 -7.5168 2.00000
20 -7.2019 2.00000
21 -7.0401 2.00000
22 -6.8898 2.00000
23 -6.2773 2.00023
24 -6.1486 2.00506
25 -5.8542 2.00103
26 0.2880 0.00000
27 0.3352 0.00000
28 0.5112 0.00000
29 0.6395 0.00000
30 0.9415 0.00000
31 1.0447 0.00000
32 1.4066 0.00000
33 1.4191 0.00000
34 1.5113 0.00000
35 1.6351 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3313 2.00000
2 -23.8313 2.00000
3 -23.7252 2.00000
4 -23.2394 2.00000
5 -14.2059 2.00000
6 -13.0536 2.00000
7 -12.9880 2.00000
8 -11.0188 2.00000
9 -10.2901 2.00000
10 -9.6929 2.00000
11 -9.4906 2.00000
12 -9.3335 2.00000
13 -9.2031 2.00000
14 -8.8226 2.00000
15 -8.7107 2.00000
16 -8.6371 2.00000
17 -8.1430 2.00000
18 -7.6774 2.00000
19 -7.5166 2.00000
20 -7.2026 2.00000
21 -7.0382 2.00000
22 -6.8899 2.00000
23 -6.2801 2.00022
24 -6.1477 2.00516
25 -5.8511 1.99395
26 0.1987 0.00000
27 0.3365 0.00000
28 0.5746 0.00000
29 0.6568 0.00000
30 0.9242 0.00000
31 1.1153 0.00000
32 1.2653 0.00000
33 1.4320 0.00000
34 1.5001 0.00000
35 1.7248 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3313 2.00000
2 -23.8314 2.00000
3 -23.7250 2.00000
4 -23.2394 2.00000
5 -14.2066 2.00000
6 -13.0518 2.00000
7 -12.9870 2.00000
8 -11.0194 2.00000
9 -10.3609 2.00000
10 -9.6214 2.00000
11 -9.3671 2.00000
12 -9.2876 2.00000
13 -9.1989 2.00000
14 -9.0263 2.00000
15 -8.7168 2.00000
16 -8.6450 2.00000
17 -8.1090 2.00000
18 -7.6784 2.00000
19 -7.5187 2.00000
20 -7.2075 2.00000
21 -7.0253 2.00000
22 -6.8840 2.00000
23 -6.2835 2.00020
24 -6.1486 2.00506
25 -5.8532 1.99870
26 0.2647 0.00000
27 0.4235 0.00000
28 0.4935 0.00000
29 0.7229 0.00000
30 0.9272 0.00000
31 0.9584 0.00000
32 1.1795 0.00000
33 1.3544 0.00000
34 1.6289 0.00000
35 1.6837 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3308 2.00000
2 -23.8310 2.00000
3 -23.7248 2.00000
4 -23.2390 2.00000
5 -14.2058 2.00000
6 -13.0535 2.00000
7 -12.9878 2.00000
8 -11.0184 2.00000
9 -10.2882 2.00000
10 -9.6928 2.00000
11 -9.4908 2.00000
12 -9.3334 2.00000
13 -9.2048 2.00000
14 -8.8213 2.00000
15 -8.7090 2.00000
16 -8.6374 2.00000
17 -8.1425 2.00000
18 -7.6770 2.00000
19 -7.5163 2.00000
20 -7.2011 2.00000
21 -7.0382 2.00000
22 -6.8891 2.00000
23 -6.2782 2.00023
24 -6.1473 2.00520
25 -5.8546 2.00178
26 0.2218 0.00000
27 0.3785 0.00000
28 0.5503 0.00000
29 0.6667 0.00000
30 1.0808 0.00000
31 1.1897 0.00000
32 1.3775 0.00000
33 1.4321 0.00000
34 1.5165 0.00000
35 1.6622 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
13.684 -16.767 -0.028 -0.019 -0.002 0.035 0.024 0.003
-16.767 20.574 0.035 0.025 0.003 -0.045 -0.031 -0.004
-0.028 0.035 -10.242 0.013 -0.040 12.651 -0.017 0.053
-0.019 0.025 0.013 -10.250 0.062 -0.017 12.661 -0.083
-0.002 0.003 -0.040 0.062 -10.355 0.053 -0.083 12.801
0.035 -0.045 12.651 -0.017 0.053 -15.546 0.023 -0.072
0.024 -0.031 -0.017 12.661 -0.083 0.023 -15.560 0.111
0.003 -0.004 0.053 -0.083 12.801 -0.072 0.111 -15.748
total augmentation occupancy for first ion, spin component: 1
3.016 0.577 0.097 0.064 0.011 0.039 0.026 0.004
0.577 0.139 0.090 0.063 0.007 0.018 0.012 0.002
0.097 0.090 2.250 -0.032 0.080 0.269 -0.019 0.055
0.064 0.063 -0.032 2.286 -0.117 -0.019 0.284 -0.084
0.011 0.007 0.080 -0.117 2.484 0.055 -0.084 0.425
0.039 0.018 0.269 -0.019 0.055 0.036 -0.006 0.016
0.026 0.012 -0.019 0.284 -0.084 -0.006 0.041 -0.024
0.004 0.002 0.055 -0.084 0.425 0.016 -0.024 0.081
------------------------ 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 330.07600 1133.43948 -366.79249 -66.98608 -134.68820 -695.07030
Hartree 985.14144 1607.41798 471.68420 -50.45252 -89.07250 -451.97606
E(xc) -204.36817 -203.97775 -204.74703 0.05923 -0.17554 -0.63572
Local -1890.07157 -3301.44981 -695.57893 119.07388 217.21887 1123.47090
n-local 14.70852 15.00134 15.45505 -1.05433 0.92688 1.13137
augment 7.40574 6.95802 7.89997 0.08083 0.08775 0.73901
Kinetic 746.22728 733.18577 760.54846 -0.83314 5.71774 22.64929
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3476984 -1.8919084 -3.9977065 -0.1121332 0.0149978 0.3084950
in kB -5.3636065 -3.0311728 -6.4050347 -0.1796573 0.0240292 0.4942637
external PRESSURE = -4.9332713 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
-----------------------------------------------------------------------------------------------
-.349E+02 0.175E+03 0.585E+02 0.339E+02 -.186E+03 -.664E+02 0.739E+00 0.114E+02 0.811E+01 0.893E-04 -.114E-03 -.100E-03
-.187E+03 -.673E+02 0.104E+03 0.204E+03 0.735E+02 -.112E+03 -.166E+02 -.630E+01 0.822E+01 0.218E-03 0.150E-03 -.225E-03
0.973E+02 0.584E+02 -.209E+03 -.988E+02 -.649E+02 0.232E+03 0.154E+01 0.642E+01 -.231E+02 -.252E-03 0.128E-03 -.269E-03
0.128E+03 -.120E+03 0.816E+02 -.144E+03 0.119E+03 -.966E+02 0.160E+02 0.138E+01 0.152E+02 -.695E-04 0.189E-03 -.201E-03
0.101E+03 0.149E+03 -.158E+02 -.103E+03 -.152E+03 0.158E+02 0.280E+01 0.269E+01 -.219E+00 -.912E-04 -.514E-03 -.269E-03
-.164E+03 0.904E+02 0.389E+02 0.167E+03 -.920E+02 -.388E+02 -.292E+01 0.157E+01 -.108E+00 0.102E-03 0.679E-03 -.210E-03
0.998E+02 -.112E+03 -.126E+03 -.101E+03 0.114E+03 0.128E+03 0.103E+01 -.186E+01 -.219E+01 0.211E-04 0.686E-03 -.298E-03
-.495E+02 -.162E+03 0.762E+02 0.503E+02 0.165E+03 -.768E+02 -.796E+00 -.291E+01 0.530E+00 0.145E-03 -.481E-03 0.869E-05
0.557E+01 0.412E+02 -.308E+02 -.535E+01 -.437E+02 0.327E+02 -.258E+00 0.261E+01 -.188E+01 -.141E-04 -.634E-04 -.146E-04
0.436E+02 0.192E+02 0.284E+02 -.459E+02 -.195E+02 -.304E+02 0.235E+01 0.204E+00 0.208E+01 -.202E-06 -.191E-04 0.314E-05
-.270E+02 0.263E+02 0.409E+02 0.280E+02 -.276E+02 -.434E+02 -.968E+00 0.141E+01 0.266E+01 0.597E-05 0.285E-04 -.106E-04
-.434E+02 0.130E+02 -.290E+02 0.455E+02 -.134E+02 0.313E+02 -.208E+01 0.282E+00 -.235E+01 -.120E-05 0.404E-04 -.266E-04
0.491E+02 -.202E+02 -.114E+02 -.523E+02 0.210E+02 0.114E+02 0.311E+01 -.882E+00 0.674E-01 0.253E-04 0.196E-04 0.960E-05
-.115E+02 -.291E+02 -.457E+02 0.131E+02 0.307E+02 0.480E+02 -.166E+01 -.149E+01 -.228E+01 -.868E-05 0.557E-04 0.883E-05
-.131E+01 -.120E+02 0.138E+02 0.331E+01 0.158E+02 -.164E+02 -.201E+01 -.388E+01 0.251E+01 0.388E-05 -.309E-04 0.352E-04
0.319E+01 -.267E+02 0.484E+02 -.380E+01 0.278E+02 -.513E+02 0.556E+00 -.997E+00 0.299E+01 0.335E-04 -.139E-04 0.174E-04
-.275E+02 -.411E+02 -.181E+02 0.289E+02 0.433E+02 0.200E+02 -.132E+01 -.217E+01 -.189E+01 -.349E-04 -.253E-04 -.348E-04
0.170E+02 0.739E+01 -.105E+02 -.190E+02 -.113E+02 0.130E+02 0.201E+01 0.387E+01 -.252E+01 0.421E-04 0.348E-04 -.309E-05
-----------------------------------------------------------------------------------------------
-.157E+01 -.113E+02 -.580E+01 -.142E-13 -.107E-13 -.302E-13 0.156E+01 0.113E+02 0.580E+01 0.215E-03 0.750E-03 -.158E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73932 2.31935 4.95680 -0.302956 -0.033996 0.172550
5.98230 4.62651 4.22404 -0.062744 -0.132290 0.046887
3.06752 3.48742 6.78296 0.007993 -0.090707 0.039804
3.52372 5.46547 5.03371 -0.070143 0.057680 0.215545
3.33244 2.18095 5.81259 0.221471 -0.048360 -0.225189
6.15469 3.01727 4.51742 0.111065 -0.031514 -0.020514
2.90585 5.10301 6.53202 0.178262 0.144920 -0.392640
4.95973 5.90415 4.34866 -0.024826 0.033301 -0.025428
3.44649 0.98231 6.68144 -0.043668 0.086976 0.035200
2.21442 2.07969 4.82648 0.077118 -0.058403 0.059234
6.61444 2.35039 3.26380 -0.019778 0.061785 0.101474
7.13862 2.87721 5.62895 -0.000340 -0.050317 -0.040125
1.47872 5.50322 6.51013 -0.067770 -0.041811 0.053001
3.67935 5.80318 7.59094 -0.006744 0.043743 0.036556
3.44122 9.14845 5.01485 -0.006988 -0.063806 -0.013143
4.69550 6.37977 2.96495 -0.055934 0.086275 0.080333
5.58398 6.92747 5.23202 0.073383 0.032078 -0.083557
3.14254 8.56935 5.38883 -0.007403 0.004443 -0.039988
-----------------------------------------------------------------------------------
total drift: -0.009687 0.006012 -0.008717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2774657419 eV
energy without entropy= -91.2908962883 energy(sigma->0) = -91.28194259
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.004 4.215
2 1.237 2.974 0.005 4.215
3 1.240 2.965 0.006 4.211
4 1.239 2.961 0.005 4.205
5 0.672 0.948 0.299 1.920
6 0.671 0.952 0.308 1.931
7 0.676 0.957 0.299 1.931
8 0.674 0.956 0.304 1.934
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.70 1.23 26.10
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.885
User time (sec): 161.029
System time (sec): 0.856
Elapsed time (sec): 162.061
Maximum memory used (kb): 894692.
Average memory used (kb): N/A
Minor page faults: 122682
Major page faults: 0
Voluntary context switches: 3926