iterations/neb0_image05_iter189_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 05:18:31
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 0.473 0.240 0.487- 6 1.64 5 1.65
2 0.550 0.497 0.493- 8 1.65 6 1.65
3 0.287 0.363 0.643- 5 1.64 7 1.64
4 0.202 0.592 0.521- 18 0.98 7 1.67
5 0.328 0.226 0.564- 10 1.50 9 1.50 3 1.64 1 1.65
6 0.599 0.343 0.466- 12 1.50 11 1.50 1 1.64 2 1.65
7 0.250 0.522 0.665- 13 1.48 14 1.50 3 1.64 4 1.67
8 0.558 0.653 0.439- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.339 0.114 0.664- 5 1.50
10 0.224 0.199 0.459- 5 1.50
11 0.645 0.334 0.324- 6 1.50
12 0.708 0.312 0.565- 6 1.50
13 0.134 0.523 0.758- 7 1.48
14 0.369 0.596 0.716- 7 1.50
15 0.465 0.724 0.531- 8 1.49
16 0.516 0.668 0.297- 8 1.49
17 0.699 0.705 0.449- 8 1.50
18 0.263 0.662 0.490- 4 0.98
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)
0.473274340 0.239692560 0.487222100
0.549741050 0.497411320 0.493268580
0.286732210 0.363157500 0.643017420
0.202128740 0.592295560 0.521354340
0.327800690 0.225771130 0.564074100
0.599411580 0.342625250 0.466112240
0.249803040 0.521646930 0.664583590
0.558429920 0.652636330 0.438952210
0.339420270 0.114276930 0.663702360
0.224428930 0.198626880 0.459402340
0.644966270 0.333911730 0.323839940
0.707702550 0.312210820 0.564707530
0.134141790 0.522726040 0.757618910
0.369090100 0.595947620 0.715891740
0.465238610 0.724343800 0.530957380
0.516369770 0.668024750 0.296993220
0.698822070 0.704889560 0.449199130
0.262584090 0.662323270 0.490161030
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)
0.47327434 0.23969256 0.48722210
0.54974105 0.49741132 0.49326858
0.28673221 0.36315750 0.64301742
0.20212874 0.59229556 0.52135434
0.32780069 0.22577113 0.56407410
0.59941158 0.34262525 0.46611224
0.24980304 0.52164693 0.66458359
0.55842992 0.65263633 0.43895221
0.33942027 0.11427693 0.66370236
0.22442893 0.19862688 0.45940234
0.64496627 0.33391173 0.32383994
0.70770255 0.31221082 0.56470753
0.13414179 0.52272604 0.75761891
0.36909010 0.59594762 0.71589174
0.46523861 0.72434380 0.53095738
0.51636977 0.66802475 0.29699322
0.69882207 0.70488956 0.44919913
0.26258409 0.66232327 0.49016103
position of ions in cartesian coordinates (Angst):
4.73274340 2.39692560 4.87222100
5.49741050 4.97411320 4.93268580
2.86732210 3.63157500 6.43017420
2.02128740 5.92295560 5.21354340
3.27800690 2.25771130 5.64074100
5.99411580 3.42625250 4.66112240
2.49803040 5.21646930 6.64583590
5.58429920 6.52636330 4.38952210
3.39420270 1.14276930 6.63702360
2.24428930 1.98626880 4.59402340
6.44966270 3.33911730 3.23839940
7.07702550 3.12210820 5.64707530
1.34141790 5.22726040 7.57618910
3.69090100 5.95947620 7.15891740
4.65238610 7.24343800 5.30957380
5.16369770 6.68024750 2.96993220
6.98822070 7.04889560 4.49199130
2.62584090 6.62323270 4.90161030
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1341
Maximum index for augmentation-charges 4065 (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) : 0.3682128E+03 (-0.1429310E+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 = 965.34615299
-Hartree energ DENC = -2761.12541165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94962995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01195109
eigenvalues EBANDS = -268.67041854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.21281965 eV
energy without entropy = 368.22477074 energy(sigma->0) = 368.21680335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3650452E+03 (-0.3522142E+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 = 965.34615299
-Hartree energ DENC = -2761.12541165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94962995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00627126
eigenvalues EBANDS = -633.73382660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.16763394 eV
energy without entropy = 3.16136268 energy(sigma->0) = 3.16554352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9853004E+02 (-0.9819793E+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 = 965.34615299
-Hartree energ DENC = -2761.12541165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94962995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01610951
eigenvalues EBANDS = -732.27370789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.36240910 eV
energy without entropy = -95.37851861 energy(sigma->0) = -95.36777894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4578392E+01 (-0.4567093E+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 = 965.34615299
-Hartree energ DENC = -2761.12541165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94962995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01988861
eigenvalues EBANDS = -736.85587945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.94080156 eV
energy without entropy = -99.96069017 energy(sigma->0) = -99.94743109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9330088E-01 (-0.9325505E-01)
number of electron 49.9999988 magnetization
augmentation part 2.6641244 magnetization
Broyden mixing:
rms(total) = 0.22061E+01 rms(broyden)= 0.22051E+01
rms(prec ) = 0.27144E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2761.12541165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94962995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01959123
eigenvalues EBANDS = -736.94888294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.03410244 eV
energy without entropy = -100.05369366 energy(sigma->0) = -100.04063285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8502727E+01 (-0.3085362E+01)
number of electron 49.9999988 magnetization
augmentation part 2.1037740 magnetization
Broyden mixing:
rms(total) = 0.11595E+01 rms(broyden)= 0.11591E+01
rms(prec ) = 0.12911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2863.24784104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63829771
PAW double counting = 3085.97775939 -3024.36613249
entropy T*S EENTRO = 0.02320080
eigenvalues EBANDS = -631.53796422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.53137567 eV
energy without entropy = -91.55457647 energy(sigma->0) = -91.53910927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7709504E+00 (-0.1875695E+00)
number of electron 49.9999988 magnetization
augmentation part 2.0150586 magnetization
Broyden mixing:
rms(total) = 0.48235E+00 rms(broyden)= 0.48228E+00
rms(prec ) = 0.58826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
1.1500 1.3620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2889.19252136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68020128
PAW double counting = 4681.18877711 -4619.67973339
entropy T*S EENTRO = 0.02261444
eigenvalues EBANDS = -606.76106753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76042526 eV
energy without entropy = -90.78303970 energy(sigma->0) = -90.76796341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3720463E+00 (-0.5280575E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0394658 magnetization
Broyden mixing:
rms(total) = 0.17054E+00 rms(broyden)= 0.17053E+00
rms(prec ) = 0.23252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2077 1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2903.79592755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86436488
PAW double counting = 5367.99696900 -5306.48424472
entropy T*S EENTRO = 0.02083868
eigenvalues EBANDS = -592.97168348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38837899 eV
energy without entropy = -90.40921767 energy(sigma->0) = -90.39532521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8961216E-01 (-0.1393327E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0419214 magnetization
Broyden mixing:
rms(total) = 0.43348E-01 rms(broyden)= 0.43324E-01
rms(prec ) = 0.87095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
2.3687 1.1059 1.1059 1.4808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2920.13894296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90022687
PAW double counting = 5680.14322653 -5618.68983415
entropy T*S EENTRO = 0.02127962
eigenvalues EBANDS = -577.51602693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29876683 eV
energy without entropy = -90.32004645 energy(sigma->0) = -90.30586003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.7703775E-02 (-0.4534005E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0311396 magnetization
Broyden mixing:
rms(total) = 0.31665E-01 rms(broyden)= 0.31651E-01
rms(prec ) = 0.55032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
2.2664 2.2664 0.9287 1.1235 1.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2928.96062486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25933253
PAW double counting = 5712.50485321 -5651.06376480
entropy T*S EENTRO = 0.02236121
eigenvalues EBANDS = -569.03452454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29106305 eV
energy without entropy = -90.31342426 energy(sigma->0) = -90.29851679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3354164E-02 (-0.6950163E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0335977 magnetization
Broyden mixing:
rms(total) = 0.14285E-01 rms(broyden)= 0.14283E-01
rms(prec ) = 0.33896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5370
2.6595 1.9882 1.0784 1.0784 1.2086 1.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2930.16072170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21548342
PAW double counting = 5660.17965617 -5598.70538251
entropy T*S EENTRO = 0.02269036
eigenvalues EBANDS = -567.82744714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29441721 eV
energy without entropy = -90.31710757 energy(sigma->0) = -90.30198067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.2544514E-02 (-0.5803333E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0370948 magnetization
Broyden mixing:
rms(total) = 0.11419E-01 rms(broyden)= 0.11409E-01
rms(prec ) = 0.23218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5405
2.6529 2.6529 0.9714 1.1417 1.1417 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2932.70124855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29018685
PAW double counting = 5659.42832522 -5597.94284576
entropy T*S EENTRO = 0.02266858
eigenvalues EBANDS = -565.37535225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29696173 eV
energy without entropy = -90.31963031 energy(sigma->0) = -90.30451792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2962384E-02 (-0.1069895E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0368614 magnetization
Broyden mixing:
rms(total) = 0.81075E-02 rms(broyden)= 0.81070E-02
rms(prec ) = 0.15264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7082
3.7175 2.5094 2.0843 0.9272 1.0833 1.0833 1.1301 1.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2933.86285360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27935840
PAW double counting = 5637.78678967 -5576.29583801
entropy T*S EENTRO = 0.02287070
eigenvalues EBANDS = -564.21155546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29992411 eV
energy without entropy = -90.32279481 energy(sigma->0) = -90.30754768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.3360071E-02 (-0.1638510E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0349999 magnetization
Broyden mixing:
rms(total) = 0.55246E-02 rms(broyden)= 0.55209E-02
rms(prec ) = 0.89922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7929
4.6952 2.6689 2.3078 1.1541 1.1541 1.1354 0.9179 1.0513 1.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2935.44715178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31758102
PAW double counting = 5652.05194227 -5590.56290882
entropy T*S EENTRO = 0.02301324
eigenvalues EBANDS = -562.66706430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30328418 eV
energy without entropy = -90.32629742 energy(sigma->0) = -90.31095526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2900197E-02 (-0.6350918E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0341370 magnetization
Broyden mixing:
rms(total) = 0.40386E-02 rms(broyden)= 0.40366E-02
rms(prec ) = 0.58085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8117
5.4197 2.7358 2.2887 1.5625 1.0912 1.0912 1.0832 1.0832 0.8807 0.8807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2935.89345294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32354560
PAW double counting = 5653.37718325 -5591.89066609
entropy T*S EENTRO = 0.02287851
eigenvalues EBANDS = -562.22697690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30618438 eV
energy without entropy = -90.32906289 energy(sigma->0) = -90.31381055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1222327E-02 (-0.4743536E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0355722 magnetization
Broyden mixing:
rms(total) = 0.33958E-02 rms(broyden)= 0.33933E-02
rms(prec ) = 0.46776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8800
6.0935 3.0854 2.5124 1.8170 1.0056 1.0056 1.1287 1.1287 1.0119 1.0119
0.8791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2935.80803503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31070990
PAW double counting = 5648.72918835 -5587.23859845
entropy T*S EENTRO = 0.02282858
eigenvalues EBANDS = -562.30480425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30740671 eV
energy without entropy = -90.33023529 energy(sigma->0) = -90.31501624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.7936721E-03 (-0.1880905E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0360679 magnetization
Broyden mixing:
rms(total) = 0.23191E-02 rms(broyden)= 0.23181E-02
rms(prec ) = 0.30044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8064
6.3749 3.0494 2.4776 1.9594 1.0056 1.0056 1.1185 1.1185 1.0294 0.9418
0.9418 0.6542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2935.83375941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30840263
PAW double counting = 5649.90346596 -5588.41219944
entropy T*S EENTRO = 0.02287046
eigenvalues EBANDS = -562.27828477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30820038 eV
energy without entropy = -90.33107084 energy(sigma->0) = -90.31582387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1209931E-03 (-0.6288565E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0357492 magnetization
Broyden mixing:
rms(total) = 0.15463E-02 rms(broyden)= 0.15456E-02
rms(prec ) = 0.20383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8548
6.8207 3.4284 2.5430 2.0943 1.3382 1.0751 1.0751 1.0951 1.0951 0.9230
0.8898 0.8672 0.8672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2935.83393983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30852781
PAW double counting = 5650.41295368 -5588.92204500
entropy T*S EENTRO = 0.02286986
eigenvalues EBANDS = -562.27799209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30832137 eV
energy without entropy = -90.33119123 energy(sigma->0) = -90.31594466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.2109906E-03 (-0.2970549E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0354924 magnetization
Broyden mixing:
rms(total) = 0.53812E-03 rms(broyden)= 0.53738E-03
rms(prec ) = 0.79016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9070
7.3766 3.8863 2.6711 2.3170 1.6601 1.0640 1.0640 1.0520 1.0520 0.9249
0.9195 0.9195 0.8958 0.8958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2935.83918790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30885896
PAW double counting = 5651.30583549 -5589.81509412
entropy T*S EENTRO = 0.02284188
eigenvalues EBANDS = -562.27309086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30853236 eV
energy without entropy = -90.33137424 energy(sigma->0) = -90.31614632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1207166E-03 (-0.1345711E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0353896 magnetization
Broyden mixing:
rms(total) = 0.30085E-03 rms(broyden)= 0.30068E-03
rms(prec ) = 0.42296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9413
7.7093 4.2211 2.8237 2.4330 1.8198 1.0841 1.0841 0.8825 0.8825 1.1411
1.1411 1.1135 1.0288 0.9459 0.8087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2935.83544681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30905907
PAW double counting = 5651.65236748 -5590.16190916
entropy T*S EENTRO = 0.02283637
eigenvalues EBANDS = -562.27686423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30865308 eV
energy without entropy = -90.33148945 energy(sigma->0) = -90.31626520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3971038E-04 (-0.6965405E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0353110 magnetization
Broyden mixing:
rms(total) = 0.31694E-03 rms(broyden)= 0.31685E-03
rms(prec ) = 0.39710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9530
7.7985 4.6218 2.6338 2.6338 1.9532 1.7372 0.9031 0.9031 1.0951 1.0951
1.0990 1.0990 0.9476 0.9476 0.8898 0.8898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2935.83004195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30906464
PAW double counting = 5651.64756318 -5590.15742049
entropy T*S EENTRO = 0.02283495
eigenvalues EBANDS = -562.28199732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30869279 eV
energy without entropy = -90.33152774 energy(sigma->0) = -90.31630444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1070750E-04 (-0.1885355E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0353353 magnetization
Broyden mixing:
rms(total) = 0.14993E-03 rms(broyden)= 0.14989E-03
rms(prec ) = 0.19056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9514
7.8905 4.6220 2.6789 2.6789 2.3042 1.7735 0.8931 0.8931 1.0814 1.0814
1.1739 1.1739 1.1190 1.1190 0.9205 0.9205 0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2935.82169194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30859435
PAW double counting = 5651.27460036 -5589.78452437
entropy T*S EENTRO = 0.02283760
eigenvalues EBANDS = -562.28982370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30870350 eV
energy without entropy = -90.33154110 energy(sigma->0) = -90.31631603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3610391E-05 (-0.1729521E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0353353 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.34615299
-Hartree energ DENC = -2935.82410473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30869005
PAW double counting = 5651.06586600 -5589.57581848
entropy T*S EENTRO = 0.02284250
eigenvalues EBANDS = -562.28748665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30870711 eV
energy without entropy = -90.33154961 energy(sigma->0) = -90.31632128
--------------------------------------------------------------------------------------------------------
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 -79.7178 2 -79.7398 3 -79.5859 4 -79.4657 5 -93.1602
6 -93.1916 7 -92.8863 8 -92.9308 9 -39.6851 10 -39.6289
11 -39.6747 12 -39.7006 13 -39.4338 14 -39.5111 15 -40.0170
16 -39.9248 17 -39.8072 18 -43.7342
E-fermi : -5.7528 XC(G=0): -2.6338 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1797 2.00000
2 -23.9236 2.00000
3 -23.6367 2.00000
4 -23.3180 2.00000
5 -14.0443 2.00000
6 -13.4303 2.00000
7 -12.4652 2.00000
8 -11.4263 2.00000
9 -10.5885 2.00000
10 -9.7863 2.00000
11 -9.6646 2.00000
12 -9.2537 2.00000
13 -8.8192 2.00000
14 -8.8069 2.00000
15 -8.4561 2.00000
16 -7.9653 2.00000
17 -7.9286 2.00000
18 -7.7482 2.00000
19 -7.1927 2.00000
20 -6.9391 2.00000
21 -6.6364 2.00000
22 -6.5899 2.00000
23 -6.3611 2.00015
24 -6.0667 2.04892
25 -5.9021 1.95014
26 -0.1259 0.00000
27 0.0724 0.00000
28 0.3861 0.00000
29 0.6297 0.00000
30 0.7670 0.00000
31 1.3366 0.00000
32 1.3778 0.00000
33 1.4989 0.00000
34 1.5221 0.00000
35 1.7744 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1802 2.00000
2 -23.9241 2.00000
3 -23.6373 2.00000
4 -23.3185 2.00000
5 -14.0445 2.00000
6 -13.4306 2.00000
7 -12.4658 2.00000
8 -11.4262 2.00000
9 -10.5892 2.00000
10 -9.7861 2.00000
11 -9.6638 2.00000
12 -9.2552 2.00000
13 -8.8193 2.00000
14 -8.8097 2.00000
15 -8.4560 2.00000
16 -7.9672 2.00000
17 -7.9272 2.00000
18 -7.7468 2.00000
19 -7.1943 2.00000
20 -6.9409 2.00000
21 -6.6387 2.00000
22 -6.5910 2.00000
23 -6.3623 2.00014
24 -6.0661 2.04923
25 -5.9055 1.96046
26 -0.0607 0.00000
27 0.2938 0.00000
28 0.3820 0.00000
29 0.5861 0.00000
30 0.8408 0.00000
31 0.9327 0.00000
32 1.2439 0.00000
33 1.4206 0.00000
34 1.5220 0.00000
35 1.6672 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1801 2.00000
2 -23.9241 2.00000
3 -23.6372 2.00000
4 -23.3184 2.00000
5 -14.0439 2.00000
6 -13.4308 2.00000
7 -12.4671 2.00000
8 -11.4271 2.00000
9 -10.5844 2.00000
10 -9.7844 2.00000
11 -9.6725 2.00000
12 -9.2535 2.00000
13 -8.8186 2.00000
14 -8.8048 2.00000
15 -8.4598 2.00000
16 -7.9737 2.00000
17 -7.9230 2.00000
18 -7.7498 2.00000
19 -7.1925 2.00000
20 -6.9366 2.00000
21 -6.6407 2.00000
22 -6.5877 2.00000
23 -6.3630 2.00014
24 -6.0664 2.04906
25 -5.8994 1.94186
26 -0.0756 0.00000
27 0.1242 0.00000
28 0.5453 0.00000
29 0.5828 0.00000
30 0.6592 0.00000
31 1.0233 0.00000
32 1.3294 0.00000
33 1.4211 0.00000
34 1.5134 0.00000
35 1.7211 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1801 2.00000
2 -23.9241 2.00000
3 -23.6374 2.00000
4 -23.3184 2.00000
5 -14.0445 2.00000
6 -13.4305 2.00000
7 -12.4656 2.00000
8 -11.4269 2.00000
9 -10.5888 2.00000
10 -9.7869 2.00000
11 -9.6649 2.00000
12 -9.2542 2.00000
13 -8.8196 2.00000
14 -8.8074 2.00000
15 -8.4569 2.00000
16 -7.9657 2.00000
17 -7.9292 2.00000
18 -7.7488 2.00000
19 -7.1927 2.00000
20 -6.9402 2.00000
21 -6.6370 2.00000
22 -6.5905 2.00000
23 -6.3624 2.00014
24 -6.0671 2.04876
25 -5.9030 1.95291
26 -0.1242 0.00000
27 0.1190 0.00000
28 0.5434 0.00000
29 0.6268 0.00000
30 0.7338 0.00000
31 1.0278 0.00000
32 1.3108 0.00000
33 1.4986 0.00000
34 1.6080 0.00000
35 1.6550 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1800 2.00000
2 -23.9241 2.00000
3 -23.6374 2.00000
4 -23.3183 2.00000
5 -14.0438 2.00000
6 -13.4308 2.00000
7 -12.4674 2.00000
8 -11.4263 2.00000
9 -10.5845 2.00000
10 -9.7837 2.00000
11 -9.6714 2.00000
12 -9.2545 2.00000
13 -8.8185 2.00000
14 -8.8071 2.00000
15 -8.4593 2.00000
16 -7.9750 2.00000
17 -7.9208 2.00000
18 -7.7478 2.00000
19 -7.1936 2.00000
20 -6.9377 2.00000
21 -6.6421 2.00000
22 -6.5879 2.00000
23 -6.3638 2.00014
24 -6.0650 2.04975
25 -5.9016 1.94882
26 0.0046 0.00000
27 0.3158 0.00000
28 0.4368 0.00000
29 0.6614 0.00000
30 0.7255 0.00000
31 0.9508 0.00000
32 1.2241 0.00000
33 1.2865 0.00000
34 1.4288 0.00000
35 1.4816 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1802 2.00000
2 -23.9241 2.00000
3 -23.6373 2.00000
4 -23.3184 2.00000
5 -14.0438 2.00000
6 -13.4308 2.00000
7 -12.4672 2.00000
8 -11.4269 2.00000
9 -10.5842 2.00000
10 -9.7846 2.00000
11 -9.6724 2.00000
12 -9.2536 2.00000
13 -8.8186 2.00000
14 -8.8048 2.00000
15 -8.4601 2.00000
16 -7.9735 2.00000
17 -7.9228 2.00000
18 -7.7497 2.00000
19 -7.1919 2.00000
20 -6.9369 2.00000
21 -6.6409 2.00000
22 -6.5874 2.00000
23 -6.3635 2.00014
24 -6.0661 2.04923
25 -5.8993 1.94157
26 -0.0706 0.00000
27 0.1347 0.00000
28 0.5521 0.00000
29 0.6985 0.00000
30 0.8268 0.00000
31 1.0266 0.00000
32 1.1256 0.00000
33 1.3061 0.00000
34 1.4439 0.00000
35 1.5294 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1801 2.00000
2 -23.9241 2.00000
3 -23.6373 2.00000
4 -23.3184 2.00000
5 -14.0445 2.00000
6 -13.4306 2.00000
7 -12.4659 2.00000
8 -11.4262 2.00000
9 -10.5889 2.00000
10 -9.7862 2.00000
11 -9.6639 2.00000
12 -9.2552 2.00000
13 -8.8194 2.00000
14 -8.8097 2.00000
15 -8.4563 2.00000
16 -7.9670 2.00000
17 -7.9271 2.00000
18 -7.7466 2.00000
19 -7.1936 2.00000
20 -6.9413 2.00000
21 -6.6388 2.00000
22 -6.5906 2.00000
23 -6.3628 2.00014
24 -6.0654 2.04955
25 -5.9055 1.96029
26 -0.0585 0.00000
27 0.2964 0.00000
28 0.4850 0.00000
29 0.6602 0.00000
30 0.8633 0.00000
31 0.9837 0.00000
32 1.0980 0.00000
33 1.2976 0.00000
34 1.5118 0.00000
35 1.5715 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1797 2.00000
2 -23.9237 2.00000
3 -23.6369 2.00000
4 -23.3180 2.00000
5 -14.0436 2.00000
6 -13.4306 2.00000
7 -12.4672 2.00000
8 -11.4259 2.00000
9 -10.5841 2.00000
10 -9.7837 2.00000
11 -9.6710 2.00000
12 -9.2543 2.00000
13 -8.8182 2.00000
14 -8.8069 2.00000
15 -8.4590 2.00000
16 -7.9747 2.00000
17 -7.9201 2.00000
18 -7.7472 2.00000
19 -7.1924 2.00000
20 -6.9372 2.00000
21 -6.6417 2.00000
22 -6.5870 2.00000
23 -6.3638 2.00014
24 -6.0638 2.05030
25 -5.9014 1.94802
26 0.0151 0.00000
27 0.2886 0.00000
28 0.4587 0.00000
29 0.7256 0.00000
30 0.9590 0.00000
31 0.9999 0.00000
32 1.1249 0.00000
33 1.2069 0.00000
34 1.3125 0.00000
35 1.5838 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 -0.042 -0.026 0.007 0.053 0.033 -0.008
-16.767 20.574 0.053 0.033 -0.008 -0.067 -0.042 0.011
-0.042 0.053 -10.267 0.010 -0.051 12.685 -0.013 0.068
-0.026 0.033 0.010 -10.247 0.047 -0.013 12.658 -0.063
0.007 -0.008 -0.051 0.047 -10.353 0.068 -0.063 12.800
0.053 -0.067 12.685 -0.013 0.068 -15.592 0.017 -0.091
0.033 -0.042 -0.013 12.658 -0.063 0.017 -15.556 0.085
-0.008 0.011 0.068 -0.063 12.800 -0.091 0.085 -15.747
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.148 0.088 -0.025 0.060 0.036 -0.010
0.569 0.139 0.137 0.084 -0.022 0.027 0.017 -0.005
0.148 0.137 2.286 -0.024 0.102 0.294 -0.014 0.070
0.088 0.084 -0.024 2.262 -0.090 -0.014 0.269 -0.065
-0.025 -0.022 0.102 -0.090 2.457 0.070 -0.065 0.413
0.060 0.027 0.294 -0.014 0.070 0.043 -0.004 0.020
0.036 0.017 -0.014 0.269 -0.065 -0.004 0.037 -0.018
-0.010 -0.005 0.070 -0.065 0.413 0.020 -0.018 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 508.16013 1089.77589 -632.59195 -33.93464 -106.34002 -443.29910
Hartree 1207.43674 1486.77040 241.61820 -43.04112 -61.44856 -309.69516
E(xc) -204.02644 -203.23139 -204.36521 0.11471 -0.11448 -0.31215
Local -2299.48132 -3123.06635 -204.48099 84.84170 160.69211 740.59560
n-local 16.62025 15.82393 17.08464 0.75948 -1.54374 -0.26352
augment 7.48098 6.17675 7.96055 -0.63288 0.58862 0.52823
Kinetic 752.60316 717.07279 763.46860 -8.35327 8.55528 12.15942
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6734463 -3.1449272 -3.7731083 -0.2460136 0.3892086 -0.2866819
in kB -5.8855124 -5.0387311 -6.0451886 -0.3941574 0.6235812 -0.4593152
external PRESSURE = -5.6564774 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
-----------------------------------------------------------------------------------------------
-.544E+02 0.184E+03 0.821E+02 0.571E+02 -.202E+03 -.927E+02 -.270E+01 0.172E+02 0.107E+02 0.257E-04 -.351E-04 0.152E-03
-.826E+02 -.697E+02 -.126E+02 0.715E+02 0.691E+02 0.290E+02 0.112E+02 0.490E+00 -.166E+02 0.196E-03 -.796E-04 -.869E-04
0.856E+02 0.682E+02 -.143E+03 -.871E+02 -.718E+02 0.155E+03 0.163E+01 0.340E+01 -.115E+02 -.304E-04 -.184E-03 0.242E-03
0.166E+03 -.975E+02 0.988E+02 -.199E+03 0.832E+02 -.113E+03 0.335E+02 0.144E+02 0.143E+02 0.198E-03 -.181E-03 0.500E-03
0.885E+02 0.158E+03 -.859E+01 -.907E+02 -.160E+03 0.828E+01 0.218E+01 0.239E+01 0.275E+00 -.592E-03 -.886E-04 0.464E-03
-.164E+03 0.623E+02 0.534E+02 0.167E+03 -.624E+02 -.545E+02 -.310E+01 0.241E+00 0.104E+01 0.343E-03 0.821E-03 0.745E-04
0.487E+02 -.787E+02 -.147E+03 -.490E+02 0.817E+02 0.150E+03 0.249E+00 -.287E+01 -.256E+01 0.647E-04 -.104E-03 0.232E-03
-.509E+02 -.146E+03 0.632E+02 0.511E+02 0.148E+03 -.640E+02 0.229E-01 -.251E+01 0.101E+01 -.824E-04 -.444E-03 0.194E-03
0.436E+01 0.408E+02 -.315E+02 -.416E+01 -.430E+02 0.335E+02 -.248E+00 0.231E+01 -.207E+01 -.284E-04 -.618E-06 0.266E-04
0.376E+02 0.238E+02 0.312E+02 -.396E+02 -.244E+02 -.333E+02 0.216E+01 0.534E+00 0.220E+01 0.318E-04 -.334E-05 0.573E-04
-.264E+02 0.106E+02 0.471E+02 0.274E+02 -.109E+02 -.499E+02 -.935E+00 0.169E+00 0.298E+01 -.700E-05 0.202E-04 0.162E-04
-.430E+02 0.157E+02 -.244E+02 0.452E+02 -.164E+02 0.263E+02 -.227E+01 0.615E+00 -.208E+01 -.301E-04 0.471E-04 -.467E-05
0.367E+02 -.781E+01 -.396E+02 -.392E+02 0.788E+01 0.416E+02 0.250E+01 -.110E-01 -.200E+01 0.285E-04 -.410E-05 0.191E-04
-.214E+02 -.296E+02 -.388E+02 0.238E+02 0.311E+02 0.400E+02 -.249E+01 -.154E+01 -.105E+01 -.277E-04 0.207E-06 0.229E-04
0.495E+01 -.383E+02 -.153E+02 -.674E+01 0.400E+02 0.171E+02 0.184E+01 -.144E+01 -.198E+01 0.524E-05 -.322E-05 0.955E-05
0.245E+01 -.178E+02 0.442E+02 -.342E+01 0.181E+02 -.472E+02 0.850E+00 -.344E+00 0.299E+01 -.205E-05 0.438E-05 0.407E-05
-.366E+02 -.247E+02 0.343E+01 0.393E+02 0.258E+02 -.315E+01 -.288E+01 -.106E+01 -.192E+00 -.509E-04 -.308E-04 -.299E-05
-.323E+02 -.795E+02 0.395E+02 0.370E+02 0.852E+02 -.423E+02 -.486E+01 -.587E+01 0.276E+01 0.873E-04 0.646E-04 0.185E-04
-----------------------------------------------------------------------------------------------
-.367E+02 -.262E+02 0.177E+01 0.711E-14 0.142E-12 -.121E-12 0.367E+02 0.262E+02 -.177E+01 0.130E-03 -.201E-03 0.194E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73274 2.39693 4.87222 0.001942 0.061911 0.101181
5.49741 4.97411 4.93269 0.087466 -0.129797 -0.136632
2.86732 3.63157 6.43017 0.098815 -0.210220 0.018756
2.02129 5.92296 5.21354 0.181657 0.085784 0.165783
3.27801 2.25771 5.64074 -0.043139 0.114488 -0.033607
5.99412 3.42625 4.66112 0.045052 0.119975 -0.121827
2.49803 5.21647 6.64584 -0.077044 0.043059 -0.153957
5.58430 6.52636 4.38952 0.246958 0.021994 0.205493
3.39420 1.14277 6.63702 -0.043589 0.162667 -0.124974
2.24429 1.98627 4.59402 0.090801 -0.063765 0.100080
6.44966 3.33912 3.23840 0.015762 -0.132252 0.138800
7.07703 3.12211 5.64708 -0.100885 -0.059324 -0.122632
1.34142 5.22726 7.57619 0.013789 0.062184 0.016428
3.69090 5.95948 7.15892 -0.121505 -0.122607 0.077079
4.65239 7.24344 5.30957 0.049127 0.275693 -0.153191
5.16370 6.68025 2.96993 -0.125018 -0.079834 -0.056803
6.98822 7.04890 4.49199 -0.179940 0.001139 0.087133
2.62584 6.62323 4.90161 -0.140248 -0.151094 -0.007110
-----------------------------------------------------------------------------------
total drift: -0.006999 -0.004435 -0.003589
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3087071087 eV
energy without entropy= -90.3315496119 energy(sigma->0) = -90.31632128
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.970 0.005 4.211
2 1.236 2.971 0.005 4.212
3 1.232 2.984 0.004 4.220
4 1.247 2.934 0.011 4.192
5 0.669 0.946 0.304 1.920
6 0.671 0.952 0.303 1.927
7 0.673 0.955 0.295 1.924
8 0.688 0.979 0.204 1.870
9 0.150 0.001 0.000 0.151
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.149 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.70 1.13 26.00
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.832
User time (sec): 162.024
System time (sec): 0.808
Elapsed time (sec): 162.985
Maximum memory used (kb): 889500.
Average memory used (kb): N/A
Minor page faults: 117840
Major page faults: 0
Voluntary context switches: 2788