./iterations/neb0_image02_iter21_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:26:33
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.238 0.474- 5 1.65 6 1.65
2 0.550 0.476 0.372- 6 1.65 8 1.65
3 0.332 0.377 0.661- 7 1.64 5 1.65
4 0.282 0.636 0.610- 18 1.05 7 1.61
5 0.329 0.246 0.561- 9 1.50 10 1.50 1 1.65 3 1.65
6 0.599 0.331 0.432- 11 1.50 12 1.51 2 1.65 1 1.65
7 0.271 0.518 0.719- 13 1.49 14 1.51 4 1.61 3 1.64
8 0.525 0.640 0.378- 16 1.47 17 1.48 15 1.51 2 1.65
9 0.321 0.122 0.645- 5 1.50
10 0.214 0.255 0.467- 5 1.50
11 0.672 0.248 0.329- 6 1.50
12 0.687 0.345 0.554- 6 1.51
13 0.124 0.496 0.736- 7 1.49
14 0.342 0.540 0.850- 7 1.51
15 0.387 0.693 0.353- 8 1.51
16 0.604 0.702 0.271- 8 1.47
17 0.565 0.685 0.513- 8 1.48
18 0.336 0.725 0.605- 4 1.05
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)
0.468816490 0.238194380 0.474374850
0.550089930 0.476372270 0.372450320
0.332402290 0.377497170 0.660652260
0.281806550 0.635707940 0.609542730
0.329272020 0.245823270 0.561414520
0.599303260 0.330515090 0.431814060
0.270741460 0.517958590 0.718566010
0.525442540 0.639638700 0.378336420
0.320710420 0.122221050 0.645217850
0.213821160 0.254882150 0.466530770
0.671734420 0.247840170 0.329413780
0.687141660 0.344636520 0.553580010
0.124387960 0.495963570 0.736397980
0.342354360 0.539570610 0.849721670
0.387116990 0.693462890 0.353222430
0.604262070 0.701822660 0.271330960
0.564769670 0.685215510 0.513304130
0.335912900 0.725195430 0.605187250
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)
0.46881649 0.23819438 0.47437485
0.55008993 0.47637227 0.37245032
0.33240229 0.37749717 0.66065226
0.28180655 0.63570794 0.60954273
0.32927202 0.24582327 0.56141452
0.59930326 0.33051509 0.43181406
0.27074146 0.51795859 0.71856601
0.52544254 0.63963870 0.37833642
0.32071042 0.12222105 0.64521785
0.21382116 0.25488215 0.46653077
0.67173442 0.24784017 0.32941378
0.68714166 0.34463652 0.55358001
0.12438796 0.49596357 0.73639798
0.34235436 0.53957061 0.84972167
0.38711699 0.69346289 0.35322243
0.60426207 0.70182266 0.27133096
0.56476967 0.68521551 0.51330413
0.33591290 0.72519543 0.60518725
position of ions in cartesian coordinates (Angst):
4.68816490 2.38194380 4.74374850
5.50089930 4.76372270 3.72450320
3.32402290 3.77497170 6.60652260
2.81806550 6.35707940 6.09542730
3.29272020 2.45823270 5.61414520
5.99303260 3.30515090 4.31814060
2.70741460 5.17958590 7.18566010
5.25442540 6.39638700 3.78336420
3.20710420 1.22221050 6.45217850
2.13821160 2.54882150 4.66530770
6.71734420 2.47840170 3.29413780
6.87141660 3.44636520 5.53580010
1.24387960 4.95963570 7.36397980
3.42354360 5.39570610 8.49721670
3.87116990 6.93462890 3.53222430
6.04262070 7.01822660 2.71330960
5.64769670 6.85215510 5.13304130
3.35912900 7.25195430 6.05187250
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
Maximum index for augmentation-charges 4057 (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) : 0.3656072E+03 (-0.1427559E+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 = 887.91168154
-Hartree energ DENC = -2685.95217724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71401320
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00370340
eigenvalues EBANDS = -268.79486282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.60717608 eV
energy without entropy = 365.60347268 energy(sigma->0) = 365.60594162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3622618E+03 (-0.3488498E+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 = 887.91168154
-Hartree energ DENC = -2685.95217724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71401320
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00319337
eigenvalues EBANDS = -631.05612800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.34540088 eV
energy without entropy = 3.34220750 energy(sigma->0) = 3.34433642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9864821E+02 (-0.9830920E+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 = 887.91168154
-Hartree energ DENC = -2685.95217724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71401320
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02298829
eigenvalues EBANDS = -729.72413306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.30280926 eV
energy without entropy = -95.32579756 energy(sigma->0) = -95.31047203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4462879E+01 (-0.4451140E+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 = 887.91168154
-Hartree energ DENC = -2685.95217724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71401320
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03052425
eigenvalues EBANDS = -734.19454798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.76568823 eV
energy without entropy = -99.79621248 energy(sigma->0) = -99.77586298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8858796E-01 (-0.8853836E-01)
number of electron 50.0000032 magnetization
augmentation part 2.6676210 magnetization
Broyden mixing:
rms(total) = 0.22138E+01 rms(broyden)= 0.22127E+01
rms(prec ) = 0.27244E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2685.95217724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71401320
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03016268
eigenvalues EBANDS = -734.28277435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.85427618 eV
energy without entropy = -99.88443886 energy(sigma->0) = -99.86433041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8566017E+01 (-0.3075569E+01)
number of electron 50.0000025 magnetization
augmentation part 2.1051031 magnetization
Broyden mixing:
rms(total) = 0.11597E+01 rms(broyden)= 0.11593E+01
rms(prec ) = 0.12937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
1.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2788.27766351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.40230350
PAW double counting = 3097.61896698 -3036.02580773
entropy T*S EENTRO = 0.01952080
eigenvalues EBANDS = -628.57241152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28825873 eV
energy without entropy = -91.30777953 energy(sigma->0) = -91.29476566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8183976E+00 (-0.1793865E+00)
number of electron 50.0000024 magnetization
augmentation part 2.0198898 magnetization
Broyden mixing:
rms(total) = 0.48308E+00 rms(broyden)= 0.48301E+00
rms(prec ) = 0.59083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
1.1343 1.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2813.40205909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.41481176
PAW double counting = 4694.19651888 -4632.71575395
entropy T*S EENTRO = 0.02111312
eigenvalues EBANDS = -604.53132462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46986116 eV
energy without entropy = -90.49097428 energy(sigma->0) = -90.47689887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3857500E+00 (-0.6004590E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0434259 magnetization
Broyden mixing:
rms(total) = 0.16653E+00 rms(broyden)= 0.16652E+00
rms(prec ) = 0.22837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
2.1892 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2828.28295743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.64504023
PAW double counting = 5406.13802891 -5344.65711124
entropy T*S EENTRO = 0.02079980
eigenvalues EBANDS = -590.49474419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08411118 eV
energy without entropy = -90.10491097 energy(sigma->0) = -90.09104444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8574342E-01 (-0.1388009E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0461324 magnetization
Broyden mixing:
rms(total) = 0.44626E-01 rms(broyden)= 0.44601E-01
rms(prec ) = 0.87963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
2.3332 1.1096 1.1096 1.2984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2844.21646763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66032243
PAW double counting = 5702.18635438 -5640.76249460
entropy T*S EENTRO = 0.02080072
eigenvalues EBANDS = -575.43371579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99836776 eV
energy without entropy = -90.01916848 energy(sigma->0) = -90.00530133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.7134696E-02 (-0.3548459E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0366241 magnetization
Broyden mixing:
rms(total) = 0.30073E-01 rms(broyden)= 0.30062E-01
rms(prec ) = 0.55211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
2.2403 2.2403 1.0991 1.0991 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2851.95247722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98868096
PAW double counting = 5739.37821430 -5677.96676327
entropy T*S EENTRO = 0.02164118
eigenvalues EBANDS = -568.00736175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99123306 eV
energy without entropy = -90.01287423 energy(sigma->0) = -89.99844678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3609162E-02 (-0.6780484E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0377257 magnetization
Broyden mixing:
rms(total) = 0.16434E-01 rms(broyden)= 0.16432E-01
rms(prec ) = 0.35362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
2.6186 2.0350 1.0444 1.0444 1.1562 1.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2854.20403587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00163461
PAW double counting = 5696.52176891 -5635.08316406
entropy T*S EENTRO = 0.02175552
eigenvalues EBANDS = -565.79963407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99484222 eV
energy without entropy = -90.01659774 energy(sigma->0) = -90.00209406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2920748E-02 (-0.4920986E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0407221 magnetization
Broyden mixing:
rms(total) = 0.10730E-01 rms(broyden)= 0.10722E-01
rms(prec ) = 0.22681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5369
2.6518 2.6518 0.9568 1.1435 1.1435 1.1054 1.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2856.43329284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06118407
PAW double counting = 5690.49437017 -5629.04434714
entropy T*S EENTRO = 0.02157311
eigenvalues EBANDS = -563.64408308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99776297 eV
energy without entropy = -90.01933608 energy(sigma->0) = -90.00495401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3327704E-02 (-0.9055541E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0413959 magnetization
Broyden mixing:
rms(total) = 0.80768E-02 rms(broyden)= 0.80762E-02
rms(prec ) = 0.15160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6705
3.5188 2.2448 2.2448 0.9404 1.0836 1.0836 1.1239 1.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2857.46861665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04518600
PAW double counting = 5666.92704343 -5605.46900467
entropy T*S EENTRO = 0.02181409
eigenvalues EBANDS = -562.60434561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00109067 eV
energy without entropy = -90.02290476 energy(sigma->0) = -90.00836203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2962913E-02 (-0.1533241E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0395557 magnetization
Broyden mixing:
rms(total) = 0.48057E-02 rms(broyden)= 0.48016E-02
rms(prec ) = 0.86509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7497
4.5299 2.6610 2.2205 0.9374 1.0067 1.1269 1.1269 1.0691 1.0691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2859.01668238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08800673
PAW double counting = 5682.00818868 -5620.55242776
entropy T*S EENTRO = 0.02193199
eigenvalues EBANDS = -561.09990358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00405359 eV
energy without entropy = -90.02598557 energy(sigma->0) = -90.01136425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2300669E-02 (-0.4270197E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0394392 magnetization
Broyden mixing:
rms(total) = 0.26321E-02 rms(broyden)= 0.26305E-02
rms(prec ) = 0.47621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7633
5.1848 2.6897 2.2128 1.4209 1.0715 1.0715 1.0844 1.0844 0.8767 0.9366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2859.28242084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08347463
PAW double counting = 5679.93917996 -5618.48320104
entropy T*S EENTRO = 0.02179951
eigenvalues EBANDS = -560.83201921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00635425 eV
energy without entropy = -90.02815376 energy(sigma->0) = -90.01362076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1356033E-02 (-0.1778754E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0398788 magnetization
Broyden mixing:
rms(total) = 0.18701E-02 rms(broyden)= 0.18693E-02
rms(prec ) = 0.31402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9092
6.2879 3.0820 2.5214 1.9319 1.0164 1.0164 1.1109 1.1109 1.0045 1.0045
0.9147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2859.40244811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08149782
PAW double counting = 5679.27954550 -5617.82210537
entropy T*S EENTRO = 0.02181275
eigenvalues EBANDS = -560.71284562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00771029 eV
energy without entropy = -90.02952304 energy(sigma->0) = -90.01498121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8756893E-03 (-0.1122847E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0401278 magnetization
Broyden mixing:
rms(total) = 0.11379E-02 rms(broyden)= 0.11376E-02
rms(prec ) = 0.16920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9277
6.6193 3.1510 2.4883 2.1743 1.5371 1.0431 1.0431 1.0989 1.0989 0.9119
0.9830 0.9830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2859.47065428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08042885
PAW double counting = 5680.50294382 -5619.04497689
entropy T*S EENTRO = 0.02182269
eigenvalues EBANDS = -560.64498291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00858598 eV
energy without entropy = -90.03040867 energy(sigma->0) = -90.01586021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3380092E-03 (-0.8918850E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0397240 magnetization
Broyden mixing:
rms(total) = 0.11907E-02 rms(broyden)= 0.11898E-02
rms(prec ) = 0.15637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9603
6.9968 3.8145 2.6605 2.4140 1.7288 1.0242 1.0242 1.0908 1.0908 1.0026
1.0026 0.9164 0.7176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2859.45793405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07995942
PAW double counting = 5681.38019995 -5619.92285023
entropy T*S EENTRO = 0.02183460
eigenvalues EBANDS = -560.65696642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00892399 eV
energy without entropy = -90.03075858 energy(sigma->0) = -90.01620219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.7286491E-04 (-0.7847086E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0397341 magnetization
Broyden mixing:
rms(total) = 0.10314E-02 rms(broyden)= 0.10314E-02
rms(prec ) = 0.13128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9594
7.1748 4.0036 2.6382 2.4461 1.9554 1.0385 1.0385 0.9322 0.9576 0.9576
1.0904 1.0904 1.0541 1.0541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2859.43733821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07884034
PAW double counting = 5681.13733819 -5619.67990289
entropy T*S EENTRO = 0.02182825
eigenvalues EBANDS = -560.67659526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00899685 eV
energy without entropy = -90.03082511 energy(sigma->0) = -90.01627294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3944484E-04 (-0.1774323E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0398257 magnetization
Broyden mixing:
rms(total) = 0.24321E-03 rms(broyden)= 0.24206E-03
rms(prec ) = 0.32465E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9418
7.4282 4.3295 2.6018 2.6018 1.8449 1.0380 1.0380 1.1982 1.1177 1.1177
0.9284 0.9284 0.9208 1.0167 1.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2859.43005416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07880859
PAW double counting = 5680.83414227 -5619.37681992
entropy T*S EENTRO = 0.02181636
eigenvalues EBANDS = -560.68376218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00903630 eV
energy without entropy = -90.03085265 energy(sigma->0) = -90.01630842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1924970E-04 (-0.3762092E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0398446 magnetization
Broyden mixing:
rms(total) = 0.20984E-03 rms(broyden)= 0.20965E-03
rms(prec ) = 0.28330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9470
7.7048 4.5728 2.7188 2.5347 1.7517 1.7517 1.0328 1.0328 1.0535 1.0535
1.1054 1.1054 0.9427 0.9427 0.9247 0.9247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2859.42434352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07845776
PAW double counting = 5680.44043570 -5618.98313018
entropy T*S EENTRO = 0.02181216
eigenvalues EBANDS = -560.68912021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00905555 eV
energy without entropy = -90.03086771 energy(sigma->0) = -90.01632627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1243517E-04 (-0.1850232E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0398887 magnetization
Broyden mixing:
rms(total) = 0.25650E-03 rms(broyden)= 0.25645E-03
rms(prec ) = 0.32956E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9460
7.7756 4.7433 2.7493 2.3072 2.3072 1.7415 1.0630 1.0630 1.0513 1.0513
1.3148 1.1195 1.1195 0.9267 0.9267 0.9109 0.9109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2859.42075736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07826182
PAW double counting = 5680.35683105 -5618.89948715
entropy T*S EENTRO = 0.02181071
eigenvalues EBANDS = -560.69255979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00906798 eV
energy without entropy = -90.03087869 energy(sigma->0) = -90.01633822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6434890E-05 (-0.8411880E-07)
number of electron 50.0000025 magnetization
augmentation part 2.0398887 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.91168154
-Hartree energ DENC = -2859.42682272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07858313
PAW double counting = 5680.53216411 -5619.07490019
entropy T*S EENTRO = 0.02181582
eigenvalues EBANDS = -560.68674732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00907442 eV
energy without entropy = -90.03089024 energy(sigma->0) = -90.01634636
--------------------------------------------------------------------------------------------------------
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 -79.5473 2 -79.7519 3 -79.5792 4 -79.8068 5 -93.1271
6 -93.1504 7 -92.9296 8 -92.7997 9 -39.6842 10 -39.6378
11 -39.5179 12 -39.4810 13 -39.3276 14 -39.5080 15 -39.6482
16 -39.7230 17 -39.8667 18 -43.5184
E-fermi : -5.6857 XC(G=0): -2.6558 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1088 2.00000
2 -23.9029 2.00000
3 -23.5782 2.00000
4 -23.2248 2.00000
5 -14.0432 2.00000
6 -13.4851 2.00000
7 -12.6902 2.00000
8 -11.5685 2.00000
9 -10.5375 2.00000
10 -9.7880 2.00000
11 -9.3563 2.00000
12 -9.2312 2.00000
13 -8.9381 2.00000
14 -8.5205 2.00000
15 -8.4444 2.00000
16 -8.1780 2.00000
17 -7.8257 2.00000
18 -7.4775 2.00000
19 -7.1321 2.00000
20 -6.8768 2.00000
21 -6.8473 2.00000
22 -6.4324 2.00000
23 -6.2924 2.00015
24 -6.0151 2.04183
25 -5.8360 1.95301
26 -0.2573 0.00000
27 0.0347 0.00000
28 0.4796 0.00000
29 0.6291 0.00000
30 0.7196 0.00000
31 1.2072 0.00000
32 1.3012 0.00000
33 1.4973 0.00000
34 1.5915 0.00000
35 1.8039 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1092 2.00000
2 -23.9034 2.00000
3 -23.5787 2.00000
4 -23.2253 2.00000
5 -14.0435 2.00000
6 -13.4854 2.00000
7 -12.6907 2.00000
8 -11.5690 2.00000
9 -10.5371 2.00000
10 -9.7875 2.00000
11 -9.3588 2.00000
12 -9.2317 2.00000
13 -8.9382 2.00000
14 -8.5206 2.00000
15 -8.4440 2.00000
16 -8.1783 2.00000
17 -7.8271 2.00000
18 -7.4781 2.00000
19 -7.1339 2.00000
20 -6.8778 2.00000
21 -6.8491 2.00000
22 -6.4339 2.00000
23 -6.2938 2.00015
24 -6.0092 2.04453
25 -5.8421 1.97042
26 -0.2314 0.00000
27 0.0967 0.00000
28 0.5358 0.00000
29 0.6773 0.00000
30 0.7786 0.00000
31 0.9479 0.00000
32 1.3037 0.00000
33 1.3871 0.00000
34 1.6213 0.00000
35 1.6919 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1094 2.00000
2 -23.9034 2.00000
3 -23.5786 2.00000
4 -23.2253 2.00000
5 -14.0425 2.00000
6 -13.4851 2.00000
7 -12.6935 2.00000
8 -11.5692 2.00000
9 -10.5340 2.00000
10 -9.7867 2.00000
11 -9.3564 2.00000
12 -9.2354 2.00000
13 -8.9376 2.00000
14 -8.5220 2.00000
15 -8.4486 2.00000
16 -8.1794 2.00000
17 -7.8287 2.00000
18 -7.4771 2.00000
19 -7.1338 2.00000
20 -6.8728 2.00000
21 -6.8445 2.00000
22 -6.4372 2.00000
23 -6.2898 2.00017
24 -6.0152 2.04179
25 -5.8324 1.94192
26 -0.2790 0.00000
27 0.0644 0.00000
28 0.4608 0.00000
29 0.6250 0.00000
30 0.9168 0.00000
31 0.9930 0.00000
32 1.1610 0.00000
33 1.4121 0.00000
34 1.5388 0.00000
35 1.6855 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1094 2.00000
2 -23.9034 2.00000
3 -23.5786 2.00000
4 -23.2252 2.00000
5 -14.0435 2.00000
6 -13.4852 2.00000
7 -12.6907 2.00000
8 -11.5692 2.00000
9 -10.5373 2.00000
10 -9.7886 2.00000
11 -9.3575 2.00000
12 -9.2315 2.00000
13 -8.9382 2.00000
14 -8.5199 2.00000
15 -8.4447 2.00000
16 -8.1790 2.00000
17 -7.8265 2.00000
18 -7.4784 2.00000
19 -7.1348 2.00000
20 -6.8751 2.00000
21 -6.8482 2.00000
22 -6.4333 2.00000
23 -6.2933 2.00015
24 -6.0164 2.04127
25 -5.8374 1.95707
26 -0.2310 0.00000
27 0.1132 0.00000
28 0.4677 0.00000
29 0.6663 0.00000
30 0.7244 0.00000
31 1.0265 0.00000
32 1.2641 0.00000
33 1.4670 0.00000
34 1.5685 0.00000
35 1.6766 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1092 2.00000
2 -23.9034 2.00000
3 -23.5788 2.00000
4 -23.2252 2.00000
5 -14.0424 2.00000
6 -13.4851 2.00000
7 -12.6936 2.00000
8 -11.5691 2.00000
9 -10.5334 2.00000
10 -9.7859 2.00000
11 -9.3585 2.00000
12 -9.2355 2.00000
13 -8.9372 2.00000
14 -8.5214 2.00000
15 -8.4479 2.00000
16 -8.1790 2.00000
17 -7.8295 2.00000
18 -7.4769 2.00000
19 -7.1347 2.00000
20 -6.8733 2.00000
21 -6.8454 2.00000
22 -6.4379 2.00000
23 -6.2906 2.00016
24 -6.0083 2.04495
25 -5.8378 1.95838
26 -0.2656 0.00000
27 0.1132 0.00000
28 0.5613 0.00000
29 0.6859 0.00000
30 0.8731 0.00000
31 1.0378 0.00000
32 1.1764 0.00000
33 1.2686 0.00000
34 1.5436 0.00000
35 1.6115 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1091 2.00000
2 -23.9033 2.00000
3 -23.5786 2.00000
4 -23.2254 2.00000
5 -14.0425 2.00000
6 -13.4849 2.00000
7 -12.6936 2.00000
8 -11.5693 2.00000
9 -10.5336 2.00000
10 -9.7871 2.00000
11 -9.3571 2.00000
12 -9.2354 2.00000
13 -8.9372 2.00000
14 -8.5208 2.00000
15 -8.4485 2.00000
16 -8.1798 2.00000
17 -7.8289 2.00000
18 -7.4773 2.00000
19 -7.1353 2.00000
20 -6.8706 2.00000
21 -6.8446 2.00000
22 -6.4375 2.00000
23 -6.2900 2.00017
24 -6.0153 2.04173
25 -5.8326 1.94248
26 -0.2414 0.00000
27 0.0905 0.00000
28 0.4649 0.00000
29 0.6990 0.00000
30 0.8373 0.00000
31 1.0136 0.00000
32 1.1348 0.00000
33 1.3421 0.00000
34 1.5382 0.00000
35 1.6797 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1092 2.00000
2 -23.9034 2.00000
3 -23.5786 2.00000
4 -23.2253 2.00000
5 -14.0435 2.00000
6 -13.4853 2.00000
7 -12.6908 2.00000
8 -11.5692 2.00000
9 -10.5366 2.00000
10 -9.7877 2.00000
11 -9.3595 2.00000
12 -9.2316 2.00000
13 -8.9377 2.00000
14 -8.5193 2.00000
15 -8.4439 2.00000
16 -8.1787 2.00000
17 -7.8274 2.00000
18 -7.4783 2.00000
19 -7.1359 2.00000
20 -6.8754 2.00000
21 -6.8489 2.00000
22 -6.4341 2.00000
23 -6.2941 2.00015
24 -6.0096 2.04437
25 -5.8426 1.97181
26 -0.2141 0.00000
27 0.1477 0.00000
28 0.5989 0.00000
29 0.6603 0.00000
30 0.8675 0.00000
31 0.9666 0.00000
32 1.2293 0.00000
33 1.3005 0.00000
34 1.4860 0.00000
35 1.6039 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1089 2.00000
2 -23.9030 2.00000
3 -23.5782 2.00000
4 -23.2249 2.00000
5 -14.0423 2.00000
6 -13.4848 2.00000
7 -12.6934 2.00000
8 -11.5689 2.00000
9 -10.5326 2.00000
10 -9.7860 2.00000
11 -9.3589 2.00000
12 -9.2351 2.00000
13 -8.9364 2.00000
14 -8.5199 2.00000
15 -8.4472 2.00000
16 -8.1791 2.00000
17 -7.8294 2.00000
18 -7.4764 2.00000
19 -7.1359 2.00000
20 -6.8707 2.00000
21 -6.8444 2.00000
22 -6.4379 2.00000
23 -6.2902 2.00016
24 -6.0082 2.04500
25 -5.8377 1.95817
26 -0.2344 0.00000
27 0.1349 0.00000
28 0.5795 0.00000
29 0.6284 0.00000
30 0.9623 0.00000
31 1.1161 0.00000
32 1.1818 0.00000
33 1.3219 0.00000
34 1.5117 0.00000
35 1.5954 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
13.656 -16.731 -0.046 -0.022 0.006 0.058 0.027 -0.008
-16.731 20.528 0.059 0.028 -0.008 -0.075 -0.035 0.010
-0.046 0.059 -10.225 0.012 -0.036 12.626 -0.016 0.049
-0.022 0.028 0.012 -10.223 0.060 -0.016 12.624 -0.080
0.006 -0.008 -0.036 0.060 -10.316 0.049 -0.080 12.748
0.058 -0.075 12.626 -0.016 0.049 -15.511 0.021 -0.065
0.027 -0.035 -0.016 12.624 -0.080 0.021 -15.507 0.107
-0.008 0.010 0.049 -0.080 12.748 -0.065 0.107 -15.675
total augmentation occupancy for first ion, spin component: 1
2.998 0.566 0.159 0.074 -0.021 0.065 0.030 -0.008
0.566 0.139 0.151 0.070 -0.020 0.030 0.014 -0.004
0.159 0.151 2.263 -0.018 0.069 0.282 -0.015 0.050
0.074 0.070 -0.018 2.283 -0.116 -0.015 0.284 -0.082
-0.021 -0.020 0.069 -0.116 2.447 0.050 -0.082 0.408
0.065 0.030 0.282 -0.015 0.050 0.039 -0.004 0.014
0.030 0.014 -0.015 0.284 -0.082 -0.004 0.041 -0.023
-0.008 -0.004 0.050 -0.082 0.408 0.014 -0.023 0.076
------------------------ 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 -55.49554 1067.79559 -124.39046 -74.28760 -50.06285 -589.30482
Hartree 719.22454 1452.40463 687.80460 -62.75656 -24.07212 -431.15990
E(xc) -203.93004 -202.93972 -204.08788 0.07863 -0.00739 -0.29833
Local -1251.97819 -3063.38176 -1158.42614 143.26691 71.42507 1009.76291
n-local 16.05843 17.11329 16.34105 -0.55585 -1.56853 0.01163
augment 7.80722 5.95118 8.27615 -0.41984 0.24530 0.35007
Kinetic 756.56425 708.79383 764.23508 -5.23205 3.91896 9.55996
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2162651 -6.7298944 -2.7145473 0.0936468 -0.1215550 -1.0784755
in kB -6.7552044 -10.7824843 -4.3491861 0.1500388 -0.1947527 -1.7279090
external PRESSURE = -7.2956249 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
-----------------------------------------------------------------------------------------------
-.336E+02 0.185E+03 0.633E+02 0.362E+02 -.204E+03 -.721E+02 -.259E+01 0.191E+02 0.890E+01 0.231E-03 -.165E-03 0.163E-03
-.617E+02 -.421E+02 0.133E+03 0.576E+02 0.382E+02 -.146E+03 0.396E+01 0.364E+01 0.129E+02 0.241E-03 0.128E-03 0.752E-03
0.185E+02 0.553E+02 -.131E+03 -.598E+01 -.575E+02 0.140E+03 -.123E+02 0.170E+01 -.865E+01 -.116E-03 -.224E-03 0.116E-03
0.901E+02 -.152E+03 0.286E+02 -.108E+03 0.147E+03 -.518E+02 0.194E+02 0.847E+01 0.221E+02 0.654E-04 -.399E-05 0.280E-03
0.117E+03 0.132E+03 -.378E+01 -.120E+03 -.134E+03 0.322E+01 0.252E+01 0.215E+01 0.634E+00 -.186E-03 -.431E-04 0.284E-03
-.163E+03 0.582E+02 0.239E+02 0.166E+03 -.608E+02 -.226E+02 -.359E+01 0.227E+01 -.113E+01 0.422E-03 -.626E-03 0.305E-03
0.770E+02 -.348E+02 -.156E+03 -.796E+02 0.353E+02 0.159E+03 0.223E+01 -.133E+01 -.160E+01 0.331E-04 -.206E-03 0.269E-04
-.186E+02 -.138E+03 0.472E+02 0.195E+02 0.143E+03 -.472E+02 -.110E+01 -.528E+01 -.594E-01 -.384E-04 0.848E-03 0.782E-04
0.118E+02 0.420E+02 -.256E+02 -.120E+02 -.445E+02 0.272E+02 0.176E+00 0.257E+01 -.176E+01 -.271E-04 -.211E-05 -.134E-04
0.441E+02 0.129E+02 0.282E+02 -.465E+02 -.127E+02 -.301E+02 0.239E+01 -.188E+00 0.199E+01 0.262E-05 -.400E-04 0.701E-04
-.332E+02 0.272E+02 0.320E+02 0.345E+02 -.286E+02 -.341E+02 -.150E+01 0.177E+01 0.208E+01 0.168E-04 -.555E-04 0.373E-04
-.419E+02 0.348E+01 -.307E+02 0.435E+02 -.302E+01 0.329E+02 -.178E+01 -.217E+00 -.247E+01 0.686E-05 -.424E-04 -.162E-04
0.493E+02 0.148E+01 -.198E+02 -.523E+02 -.189E+01 0.203E+02 0.309E+01 0.459E+00 -.349E+00 0.175E-04 -.269E-04 0.824E-05
-.112E+02 -.111E+02 -.469E+02 0.126E+02 0.116E+02 0.492E+02 -.143E+01 -.359E+00 -.266E+01 -.940E-05 -.889E-05 -.187E-04
0.271E+02 -.261E+02 0.229E+02 -.298E+02 0.268E+02 -.234E+02 0.276E+01 -.116E+01 0.522E+00 0.732E-04 0.658E-04 0.219E-04
-.228E+02 -.266E+02 0.316E+02 0.250E+02 0.281E+02 -.342E+02 -.169E+01 -.139E+01 0.239E+01 -.249E-04 0.800E-04 0.320E-04
-.238E+02 -.287E+02 -.253E+02 0.248E+02 0.298E+02 0.284E+02 -.860E+00 -.931E+00 -.287E+01 -.278E-04 0.549E-04 -.369E-04
-.317E+02 -.849E+02 -.176E+01 0.334E+02 0.875E+02 0.169E+01 -.315E+01 -.547E+01 0.465E+00 0.410E-04 0.652E-04 0.117E-04
-----------------------------------------------------------------------------------------------
-.646E+01 -.258E+02 -.305E+02 0.711E-14 -.711E-13 -.133E-14 0.644E+01 0.259E+02 0.305E+02 0.721E-03 -.203E-03 0.210E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68816 2.38194 4.74375 -0.072593 0.160021 0.023075
5.50090 4.76372 3.72450 -0.084878 -0.225856 -0.011602
3.32402 3.77497 6.60652 0.154039 -0.416606 -0.296954
2.81807 6.35708 6.09543 1.547462 3.504088 -0.975410
3.29272 2.45823 5.61415 0.098379 0.216450 0.075390
5.99303 3.30515 4.31814 -0.015787 -0.305653 0.164052
2.70741 5.17959 7.18566 -0.284499 -0.824774 1.039035
5.25443 6.39639 3.78336 -0.186597 -0.067383 -0.064349
3.20710 1.22221 6.45218 0.016312 0.106095 -0.064499
2.13821 2.54882 4.66531 0.075155 0.002092 0.093049
6.71734 2.47840 3.29414 -0.165162 0.394159 0.006648
6.87142 3.44637 5.53580 -0.196227 0.234707 -0.244230
1.24388 4.95964 7.36398 0.028864 0.044849 0.110722
3.42354 5.39571 8.49722 -0.125726 0.193216 -0.333790
3.87117 6.93463 3.53222 0.031794 -0.515174 0.053474
6.04262 7.01823 2.71331 0.453622 0.137598 -0.197718
5.64770 6.85216 5.13304 0.179176 0.213180 0.227376
3.35913 7.25195 6.05187 -1.453333 -2.851010 0.395730
-----------------------------------------------------------------------------------
total drift: -0.018459 0.006627 -0.007503
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0090744161 eV
energy without entropy= -90.0308902375 energy(sigma->0) = -90.01634636
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.966 0.005 4.208
2 1.230 2.973 0.004 4.207
3 1.234 2.977 0.004 4.216
4 1.238 2.939 0.007 4.184
5 0.669 0.947 0.301 1.917
6 0.666 0.937 0.295 1.899
7 0.672 0.970 0.323 1.964
8 0.685 0.981 0.206 1.872
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.150 0.001 0.000 0.150
15 0.149 0.001 0.000 0.150
16 0.154 0.001 0.000 0.155
17 0.153 0.001 0.000 0.154
18 0.130 0.004 0.000 0.135
--------------------------------------------------
tot 9.12 15.70 1.15 25.97
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 163.652
User time (sec): 162.280
System time (sec): 1.372
Elapsed time (sec): 163.914
Maximum memory used (kb): 891576.
Average memory used (kb): N/A
Minor page faults: 169929
Major page faults: 0
Voluntary context switches: 5273