./iterations/neb0_image02_iter45_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 22:34:16
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 0.468 0.237 0.475- 5 1.64 6 1.64
2 0.544 0.475 0.374- 6 1.64 8 1.65
3 0.335 0.377 0.660- 5 1.64 7 1.65
4 0.281 0.635 0.602- 18 0.98 7 1.63
5 0.329 0.245 0.563- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.595 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.268 0.517 0.715- 13 1.49 14 1.49 4 1.63 3 1.65
8 0.530 0.639 0.380- 16 1.49 17 1.49 15 1.50 2 1.65
9 0.323 0.123 0.647- 5 1.48
10 0.214 0.253 0.469- 5 1.49
11 0.667 0.258 0.325- 6 1.48
12 0.684 0.353 0.550- 6 1.49
13 0.122 0.499 0.737- 7 1.49
14 0.341 0.551 0.841- 7 1.49
15 0.386 0.677 0.358- 8 1.50
16 0.613 0.700 0.272- 8 1.49
17 0.572 0.690 0.514- 8 1.49
18 0.338 0.714 0.615- 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)
0.467502240 0.236796320 0.475335150
0.543797120 0.474815710 0.374298440
0.334511980 0.376994130 0.659842610
0.280954970 0.634502230 0.602151920
0.329280620 0.245073100 0.562769530
0.595339670 0.330826170 0.432244320
0.268122260 0.517314990 0.715094980
0.530038010 0.638898190 0.379925350
0.322710290 0.123262920 0.646996010
0.213881590 0.252797120 0.469495750
0.667330060 0.258340870 0.324604330
0.684029910 0.352508020 0.550468870
0.122215800 0.499022500 0.737264820
0.340875800 0.551136120 0.840805730
0.386443110 0.676784890 0.358457500
0.612966890 0.699980640 0.272353330
0.572358930 0.689589690 0.514021130
0.337726890 0.713874350 0.614928230
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)
0.46750224 0.23679632 0.47533515
0.54379712 0.47481571 0.37429844
0.33451198 0.37699413 0.65984261
0.28095497 0.63450223 0.60215192
0.32928062 0.24507310 0.56276953
0.59533967 0.33082617 0.43224432
0.26812226 0.51731499 0.71509498
0.53003801 0.63889819 0.37992535
0.32271029 0.12326292 0.64699601
0.21388159 0.25279712 0.46949575
0.66733006 0.25834087 0.32460433
0.68402991 0.35250802 0.55046887
0.12221580 0.49902250 0.73726482
0.34087580 0.55113612 0.84080573
0.38644311 0.67678489 0.35845750
0.61296689 0.69998064 0.27235333
0.57235893 0.68958969 0.51402113
0.33772689 0.71387435 0.61492823
position of ions in cartesian coordinates (Angst):
4.67502240 2.36796320 4.75335150
5.43797120 4.74815710 3.74298440
3.34511980 3.76994130 6.59842610
2.80954970 6.34502230 6.02151920
3.29280620 2.45073100 5.62769530
5.95339670 3.30826170 4.32244320
2.68122260 5.17314990 7.15094980
5.30038010 6.38898190 3.79925350
3.22710290 1.23262920 6.46996010
2.13881590 2.52797120 4.69495750
6.67330060 2.58340870 3.24604330
6.84029910 3.52508020 5.50468870
1.22215800 4.99022500 7.37264820
3.40875800 5.51136120 8.40805730
3.86443110 6.76784890 3.58457500
6.12966890 6.99980640 2.72353330
5.72358930 6.89589690 5.14021130
3.37726890 7.13874350 6.14928230
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3684058E+03 (-0.1429663E+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 = 917.77842022
-Hartree energ DENC = -2711.61872773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94097799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00545235
eigenvalues EBANDS = -270.41424681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.40578931 eV
energy without entropy = 368.41124166 energy(sigma->0) = 368.40760676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3637071E+03 (-0.3489054E+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 = 917.77842022
-Hartree energ DENC = -2711.61872773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94097799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00441248
eigenvalues EBANDS = -634.13124379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.69865716 eV
energy without entropy = 4.69424468 energy(sigma->0) = 4.69718633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1003294E+03 (-0.9999373E+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 = 917.77842022
-Hartree energ DENC = -2711.61872773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94097799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01971917
eigenvalues EBANDS = -734.47596968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63076204 eV
energy without entropy = -95.65048121 energy(sigma->0) = -95.63733510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4530195E+01 (-0.4520370E+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 = 917.77842022
-Hartree energ DENC = -2711.61872773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94097799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03024814
eigenvalues EBANDS = -739.01669408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16095747 eV
energy without entropy = -100.19120561 energy(sigma->0) = -100.17104018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8755000E-01 (-0.8750838E-01)
number of electron 49.9999882 magnetization
augmentation part 2.6721112 magnetization
Broyden mixing:
rms(total) = 0.22294E+01 rms(broyden)= 0.22283E+01
rms(prec ) = 0.27387E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2711.61872773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94097799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02969134
eigenvalues EBANDS = -739.10368727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24850747 eV
energy without entropy = -100.27819880 energy(sigma->0) = -100.25840458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8611093E+01 (-0.3080508E+01)
number of electron 49.9999900 magnetization
augmentation part 2.1124426 magnetization
Broyden mixing:
rms(total) = 0.11740E+01 rms(broyden)= 0.11736E+01
rms(prec ) = 0.13083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
1.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2814.69156151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67278994
PAW double counting = 3117.24162449 -3055.66182644
entropy T*S EENTRO = 0.02087641
eigenvalues EBANDS = -632.63288890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63741461 eV
energy without entropy = -91.65829102 energy(sigma->0) = -91.64437341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8334662E+00 (-0.1827056E+00)
number of electron 49.9999903 magnetization
augmentation part 2.0244279 magnetization
Broyden mixing:
rms(total) = 0.48337E+00 rms(broyden)= 0.48330E+00
rms(prec ) = 0.59109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
1.1364 1.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2841.25734184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77239564
PAW double counting = 4767.37606341 -4705.91800600
entropy T*S EENTRO = 0.02031313
eigenvalues EBANDS = -607.21094412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80394837 eV
energy without entropy = -90.82426150 energy(sigma->0) = -90.81071941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3882937E+00 (-0.5605199E-01)
number of electron 49.9999902 magnetization
augmentation part 2.0473394 magnetization
Broyden mixing:
rms(total) = 0.16919E+00 rms(broyden)= 0.16917E+00
rms(prec ) = 0.23174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.2082 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2856.45247947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00785372
PAW double counting = 5485.06968157 -5423.61560616
entropy T*S EENTRO = 0.01929493
eigenvalues EBANDS = -592.85797072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41565471 eV
energy without entropy = -90.43494964 energy(sigma->0) = -90.42208636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9051291E-01 (-0.1423914E-01)
number of electron 49.9999901 magnetization
augmentation part 2.0508653 magnetization
Broyden mixing:
rms(total) = 0.43721E-01 rms(broyden)= 0.43697E-01
rms(prec ) = 0.87915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
2.3463 1.1097 1.1097 1.4169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2872.78139210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04622645
PAW double counting = 5801.56258311 -5740.16450509
entropy T*S EENTRO = 0.01911079
eigenvalues EBANDS = -577.42073637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32514181 eV
energy without entropy = -90.34425260 energy(sigma->0) = -90.33151207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.6597379E-02 (-0.4336541E-02)
number of electron 49.9999902 magnetization
augmentation part 2.0402486 magnetization
Broyden mixing:
rms(total) = 0.31362E-01 rms(broyden)= 0.31349E-01
rms(prec ) = 0.55392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
2.2700 2.2700 0.9024 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2881.34009567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39718404
PAW double counting = 5833.18846114 -5771.80304703
entropy T*S EENTRO = 0.01885206
eigenvalues EBANDS = -569.19347038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31854443 eV
energy without entropy = -90.33739648 energy(sigma->0) = -90.32482845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3560030E-02 (-0.6927154E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0419501 magnetization
Broyden mixing:
rms(total) = 0.15528E-01 rms(broyden)= 0.15527E-01
rms(prec ) = 0.34496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
2.6825 2.0194 1.0730 1.0730 1.1978 1.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2883.00110674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37807254
PAW double counting = 5785.19183482 -5723.77516691
entropy T*S EENTRO = 0.01874814
eigenvalues EBANDS = -567.54805773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32210446 eV
energy without entropy = -90.34085260 energy(sigma->0) = -90.32835384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3214178E-02 (-0.6349775E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0458213 magnetization
Broyden mixing:
rms(total) = 0.11978E-01 rms(broyden)= 0.11968E-01
rms(prec ) = 0.23001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5372
2.7321 2.5758 0.9560 1.1444 1.1444 1.1039 1.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2885.44020522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44497632
PAW double counting = 5781.18745775 -5719.75769093
entropy T*S EENTRO = 0.01874581
eigenvalues EBANDS = -565.19217379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32531864 eV
energy without entropy = -90.34406445 energy(sigma->0) = -90.33156724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.3106795E-02 (-0.9830208E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0457600 magnetization
Broyden mixing:
rms(total) = 0.79146E-02 rms(broyden)= 0.79142E-02
rms(prec ) = 0.15069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6979
3.6414 2.4469 2.1473 0.9341 1.0891 1.0891 1.1176 1.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2886.33338143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42526237
PAW double counting = 5759.75717500 -5698.32159620
entropy T*S EENTRO = 0.01866339
eigenvalues EBANDS = -564.28811997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32842543 eV
energy without entropy = -90.34708882 energy(sigma->0) = -90.33464656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3152412E-02 (-0.1746842E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0438782 magnetization
Broyden mixing:
rms(total) = 0.59505E-02 rms(broyden)= 0.59465E-02
rms(prec ) = 0.95094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7379
4.4232 2.5725 2.3296 1.1500 1.1500 1.0383 0.9032 1.0370 1.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2887.89977263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46615377
PAW double counting = 5774.48304048 -5713.04933093
entropy T*S EENTRO = 0.01856675
eigenvalues EBANDS = -562.76380668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33157784 eV
energy without entropy = -90.35014459 energy(sigma->0) = -90.33776676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.2517418E-02 (-0.6485537E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0434543 magnetization
Broyden mixing:
rms(total) = 0.35019E-02 rms(broyden)= 0.34999E-02
rms(prec ) = 0.54236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7503
5.1649 2.6824 2.2607 1.0615 1.0615 1.3560 1.0939 1.0939 0.9140 0.8139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2888.26884326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47010240
PAW double counting = 5775.38669451 -5713.95485060
entropy T*S EENTRO = 0.01855761
eigenvalues EBANDS = -562.39932733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33409526 eV
energy without entropy = -90.35265287 energy(sigma->0) = -90.34028113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1008995E-02 (-0.2896235E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0443377 magnetization
Broyden mixing:
rms(total) = 0.32120E-02 rms(broyden)= 0.32105E-02
rms(prec ) = 0.45922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8354
5.8691 2.9611 2.5419 1.7439 1.1168 1.1168 1.0370 1.0370 0.8976 0.9339
0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2888.25727582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46205776
PAW double counting = 5772.45410686 -5711.01987793
entropy T*S EENTRO = 0.01855005
eigenvalues EBANDS = -562.40623659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33510426 eV
energy without entropy = -90.35365431 energy(sigma->0) = -90.34128761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.9857891E-03 (-0.1460896E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0448511 magnetization
Broyden mixing:
rms(total) = 0.23286E-02 rms(broyden)= 0.23281E-02
rms(prec ) = 0.30995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8151
6.2951 2.9876 2.4605 1.9852 0.9831 0.9831 1.1022 1.1022 1.0285 1.0285
0.9637 0.8619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2888.31940322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46002245
PAW double counting = 5773.26032649 -5711.82535302
entropy T*S EENTRO = 0.01853924
eigenvalues EBANDS = -562.34379340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33609004 eV
energy without entropy = -90.35462928 energy(sigma->0) = -90.34226979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2318829E-03 (-0.9524938E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0444678 magnetization
Broyden mixing:
rms(total) = 0.98689E-03 rms(broyden)= 0.98501E-03
rms(prec ) = 0.14151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9084
6.8618 3.5240 2.5603 2.3204 1.4380 0.9815 0.9815 1.0848 1.0848 1.0618
1.0618 0.9241 0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2888.31374050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45936363
PAW double counting = 5773.82039810 -5712.38563154
entropy T*S EENTRO = 0.01853033
eigenvalues EBANDS = -562.34881336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33632193 eV
energy without entropy = -90.35485225 energy(sigma->0) = -90.34249870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 527
total energy-change (2. order) :-0.2446502E-03 (-0.2785530E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0444444 magnetization
Broyden mixing:
rms(total) = 0.63186E-03 rms(broyden)= 0.63171E-03
rms(prec ) = 0.81913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9296
7.3185 3.9817 2.6247 2.3385 1.7839 0.9783 0.9783 1.1084 1.1084 1.0451
1.0451 0.9315 0.8863 0.8863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2888.28053238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45770932
PAW double counting = 5774.44951112 -5713.01444830
entropy T*S EENTRO = 0.01852056
eigenvalues EBANDS = -562.38089831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33656658 eV
energy without entropy = -90.35508713 energy(sigma->0) = -90.34274010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5683371E-04 (-0.8399042E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0443001 magnetization
Broyden mixing:
rms(total) = 0.47698E-03 rms(broyden)= 0.47685E-03
rms(prec ) = 0.60122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9281
7.5501 4.1127 2.7348 2.2989 1.6076 1.0155 1.0155 1.1992 1.1992 1.1442
1.1442 1.1502 0.9357 0.9357 0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2888.30275440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45930900
PAW double counting = 5775.04079216 -5713.60625524
entropy T*S EENTRO = 0.01852153
eigenvalues EBANDS = -562.35980789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33662341 eV
energy without entropy = -90.35514495 energy(sigma->0) = -90.34279726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.3887076E-04 (-0.5397981E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0442156 magnetization
Broyden mixing:
rms(total) = 0.57355E-03 rms(broyden)= 0.57350E-03
rms(prec ) = 0.72311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9550
7.7592 4.3624 2.6172 2.3368 2.3368 2.0070 0.9903 0.9903 1.1302 1.1302
1.0632 1.0632 0.9225 0.9225 0.8244 0.8244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2888.30545482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45955869
PAW double counting = 5774.65509527 -5713.22091245
entropy T*S EENTRO = 0.01852931
eigenvalues EBANDS = -562.35704970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33666228 eV
energy without entropy = -90.35519159 energy(sigma->0) = -90.34283872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1740570E-04 (-0.3413022E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0442660 magnetization
Broyden mixing:
rms(total) = 0.37630E-03 rms(broyden)= 0.37626E-03
rms(prec ) = 0.47520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9225
7.8053 4.7086 2.7249 2.7249 1.9990 1.9990 0.9276 0.9276 0.8727 1.0519
1.0519 1.0415 1.0415 0.9330 0.9330 0.9698 0.9698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2888.29074945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45876657
PAW double counting = 5773.91973795 -5712.48546765
entropy T*S EENTRO = 0.01853066
eigenvalues EBANDS = -562.37106919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33667969 eV
energy without entropy = -90.35521035 energy(sigma->0) = -90.34285658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2187630E-05 (-0.2892585E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0442660 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.77842022
-Hartree energ DENC = -2888.28465589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45846713
PAW double counting = 5773.79993577 -5712.36554049
entropy T*S EENTRO = 0.01852660
eigenvalues EBANDS = -562.37698640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33668188 eV
energy without entropy = -90.35520847 energy(sigma->0) = -90.34285741
--------------------------------------------------------------------------------------------------------
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 -79.6274 2 -79.6482 3 -79.6584 4 -79.7187 5 -93.0799
6 -93.0458 7 -92.9845 8 -92.7249 9 -39.6917 10 -39.6645
11 -39.5745 12 -39.5601 13 -39.5259 14 -39.6356 15 -39.4884
16 -39.6800 17 -39.7725 18 -43.9204
E-fermi : -5.7383 XC(G=0): -2.6435 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2483 2.00000
2 -24.0143 2.00000
3 -23.6407 2.00000
4 -23.3116 2.00000
5 -14.0463 2.00000
6 -13.4438 2.00000
7 -12.6183 2.00000
8 -11.5535 2.00000
9 -10.4929 2.00000
10 -9.8596 2.00000
11 -9.4402 2.00000
12 -9.3352 2.00000
13 -8.9361 2.00000
14 -8.5640 2.00000
15 -8.5042 2.00000
16 -8.1819 2.00000
17 -7.8375 2.00000
18 -7.5648 2.00000
19 -7.1281 2.00000
20 -6.8908 2.00000
21 -6.8557 2.00000
22 -6.4325 2.00001
23 -6.2661 2.00122
24 -6.1141 2.02315
25 -5.8967 1.97591
26 -0.0437 0.00000
27 0.0802 0.00000
28 0.5867 0.00000
29 0.6597 0.00000
30 0.7156 0.00000
31 1.1767 0.00000
32 1.3658 0.00000
33 1.5347 0.00000
34 1.5981 0.00000
35 1.8025 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2488 2.00000
2 -24.0148 2.00000
3 -23.6411 2.00000
4 -23.3121 2.00000
5 -14.0465 2.00000
6 -13.4441 2.00000
7 -12.6187 2.00000
8 -11.5540 2.00000
9 -10.4924 2.00000
10 -9.8599 2.00000
11 -9.4417 2.00000
12 -9.3363 2.00000
13 -8.9361 2.00000
14 -8.5644 2.00000
15 -8.5036 2.00000
16 -8.1821 2.00000
17 -7.8386 2.00000
18 -7.5652 2.00000
19 -7.1302 2.00000
20 -6.8920 2.00000
21 -6.8571 2.00000
22 -6.4341 2.00001
23 -6.2677 2.00117
24 -6.1089 2.02494
25 -5.9014 1.98793
26 0.0045 0.00000
27 0.1772 0.00000
28 0.5421 0.00000
29 0.7089 0.00000
30 0.7458 0.00000
31 0.9814 0.00000
32 1.3164 0.00000
33 1.4477 0.00000
34 1.6572 0.00000
35 1.7249 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2489 2.00000
2 -24.0148 2.00000
3 -23.6411 2.00000
4 -23.3121 2.00000
5 -14.0458 2.00000
6 -13.4438 2.00000
7 -12.6210 2.00000
8 -11.5542 2.00000
9 -10.4895 2.00000
10 -9.8592 2.00000
11 -9.4400 2.00000
12 -9.3401 2.00000
13 -8.9355 2.00000
14 -8.5640 2.00000
15 -8.5084 2.00000
16 -8.1832 2.00000
17 -7.8400 2.00000
18 -7.5642 2.00000
19 -7.1291 2.00000
20 -6.8878 2.00000
21 -6.8537 2.00000
22 -6.4381 2.00001
23 -6.2646 2.00126
24 -6.1147 2.02295
25 -5.8912 1.96089
26 -0.0652 0.00000
27 0.1239 0.00000
28 0.5056 0.00000
29 0.6621 0.00000
30 0.9891 0.00000
31 1.0157 0.00000
32 1.1214 0.00000
33 1.5307 0.00000
34 1.6108 0.00000
35 1.6691 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2489 2.00000
2 -24.0148 2.00000
3 -23.6411 2.00000
4 -23.3120 2.00000
5 -14.0466 2.00000
6 -13.4439 2.00000
7 -12.6188 2.00000
8 -11.5542 2.00000
9 -10.4928 2.00000
10 -9.8603 2.00000
11 -9.4416 2.00000
12 -9.3350 2.00000
13 -8.9363 2.00000
14 -8.5638 2.00000
15 -8.5045 2.00000
16 -8.1822 2.00000
17 -7.8386 2.00000
18 -7.5657 2.00000
19 -7.1307 2.00000
20 -6.8887 2.00000
21 -6.8567 2.00000
22 -6.4338 2.00001
23 -6.2673 2.00118
24 -6.1150 2.02288
25 -5.8979 1.97905
26 0.0158 0.00000
27 0.1686 0.00000
28 0.4991 0.00000
29 0.7144 0.00000
30 0.7156 0.00000
31 1.0500 0.00000
32 1.2752 0.00000
33 1.4676 0.00000
34 1.6449 0.00000
35 1.6971 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2488 2.00000
2 -24.0148 2.00000
3 -23.6412 2.00000
4 -23.3120 2.00000
5 -14.0458 2.00000
6 -13.4438 2.00000
7 -12.6210 2.00000
8 -11.5540 2.00000
9 -10.4886 2.00000
10 -9.8591 2.00000
11 -9.4411 2.00000
12 -9.3409 2.00000
13 -8.9350 2.00000
14 -8.5639 2.00000
15 -8.5075 2.00000
16 -8.1828 2.00000
17 -7.8405 2.00000
18 -7.5639 2.00000
19 -7.1301 2.00000
20 -6.8887 2.00000
21 -6.8543 2.00000
22 -6.4388 2.00001
23 -6.2656 2.00123
24 -6.1085 2.02508
25 -5.8955 1.97267
26 -0.0352 0.00000
27 0.2006 0.00000
28 0.5946 0.00000
29 0.6622 0.00000
30 0.8452 0.00000
31 1.0911 0.00000
32 1.1966 0.00000
33 1.3293 0.00000
34 1.5564 0.00000
35 1.6305 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2487 2.00000
2 -24.0148 2.00000
3 -23.6411 2.00000
4 -23.3122 2.00000
5 -14.0458 2.00000
6 -13.4437 2.00000
7 -12.6210 2.00000
8 -11.5543 2.00000
9 -10.4890 2.00000
10 -9.8597 2.00000
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12 -9.3397 2.00000
13 -8.9351 2.00000
14 -8.5632 2.00000
15 -8.5084 2.00000
16 -8.1830 2.00000
17 -7.8405 2.00000
18 -7.5644 2.00000
19 -7.1305 2.00000
20 -6.8851 2.00000
21 -6.8540 2.00000
22 -6.4387 2.00001
23 -6.2653 2.00124
24 -6.1146 2.02300
25 -5.8913 1.96112
26 -0.0034 0.00000
27 0.1774 0.00000
28 0.4765 0.00000
29 0.7134 0.00000
30 0.8435 0.00000
31 1.0477 0.00000
32 1.1777 0.00000
33 1.4541 0.00000
34 1.5175 0.00000
35 1.7040 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2489 2.00000
2 -24.0148 2.00000
3 -23.6410 2.00000
4 -23.3121 2.00000
5 -14.0466 2.00000
6 -13.4440 2.00000
7 -12.6189 2.00000
8 -11.5542 2.00000
9 -10.4918 2.00000
10 -9.8602 2.00000
11 -9.4426 2.00000
12 -9.3356 2.00000
13 -8.9358 2.00000
14 -8.5637 2.00000
15 -8.5034 2.00000
16 -8.1820 2.00000
17 -7.8392 2.00000
18 -7.5655 2.00000
19 -7.1322 2.00000
20 -6.8893 2.00000
21 -6.8571 2.00000
22 -6.4346 2.00001
23 -6.2682 2.00116
24 -6.1089 2.02497
25 -5.9018 1.98879
26 0.0318 0.00000
27 0.2558 0.00000
28 0.6063 0.00000
29 0.6494 0.00000
30 0.8443 0.00000
31 0.9754 0.00000
32 1.2274 0.00000
33 1.3402 0.00000
34 1.4971 0.00000
35 1.6523 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2485 2.00000
2 -24.0143 2.00000
3 -23.6406 2.00000
4 -23.3117 2.00000
5 -14.0456 2.00000
6 -13.4435 2.00000
7 -12.6208 2.00000
8 -11.5538 2.00000
9 -10.4879 2.00000
10 -9.8592 2.00000
11 -9.4417 2.00000
12 -9.3400 2.00000
13 -8.9343 2.00000
14 -8.5627 2.00000
15 -8.5069 2.00000
16 -8.1823 2.00000
17 -7.8407 2.00000
18 -7.5635 2.00000
19 -7.1315 2.00000
20 -6.8856 2.00000
21 -6.8534 2.00000
22 -6.4391 2.00001
23 -6.2656 2.00123
24 -6.1081 2.02524
25 -5.8951 1.97165
26 0.0139 0.00000
27 0.2442 0.00000
28 0.5792 0.00000
29 0.6212 0.00000
30 0.9471 0.00000
31 1.1311 0.00000
32 1.1920 0.00000
33 1.3433 0.00000
34 1.5229 0.00000
35 1.6143 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
13.668 -16.747 -0.048 -0.022 0.006 0.060 0.027 -0.008
-16.747 20.548 0.061 0.028 -0.008 -0.077 -0.035 0.010
-0.048 0.061 -10.240 0.011 -0.037 12.647 -0.015 0.050
-0.022 0.028 0.011 -10.239 0.060 -0.015 12.646 -0.080
0.006 -0.008 -0.037 0.060 -10.331 0.050 -0.080 12.769
0.060 -0.077 12.647 -0.015 0.050 -15.540 0.021 -0.067
0.027 -0.035 -0.015 12.646 -0.080 0.021 -15.538 0.108
-0.008 0.010 0.050 -0.080 12.769 -0.067 0.108 -15.703
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.168 0.076 -0.022 0.068 0.031 -0.009
0.573 0.141 0.156 0.070 -0.019 0.031 0.014 -0.004
0.168 0.156 2.277 -0.021 0.071 0.286 -0.015 0.051
0.076 0.070 -0.021 2.290 -0.122 -0.015 0.287 -0.083
-0.022 -0.019 0.071 -0.122 2.457 0.051 -0.083 0.409
0.068 0.031 0.286 -0.015 0.051 0.040 -0.005 0.014
0.031 0.014 -0.015 0.287 -0.083 -0.005 0.042 -0.023
-0.009 -0.004 0.051 -0.083 0.409 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 -31.97119 1075.84826 -126.10074 -55.21246 -40.09574 -591.23257
Hartree 732.75843 1465.01442 690.51736 -60.53732 -25.62168 -435.59621
E(xc) -204.37202 -203.41835 -204.51099 0.10013 0.02981 -0.26292
Local -1287.51420 -3084.52221 -1160.18307 124.51114 66.36095 1018.22491
n-local 17.05417 16.73241 16.21007 0.36006 -0.80610 -0.25490
augment 7.61733 5.95844 8.23329 -0.65629 0.01252 0.24520
Kinetic 755.84464 713.86744 766.24425 -8.45415 -0.47368 8.15016
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0497802 -2.9865346 -2.0567748 0.1111194 -0.5939232 -0.7263230
in kB -4.8862886 -4.7849581 -3.2953179 0.1780330 -0.9515702 -1.1636983
external PRESSURE = -4.3221882 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
-----------------------------------------------------------------------------------------------
-.363E+02 0.191E+03 0.640E+02 0.388E+02 -.211E+03 -.730E+02 -.238E+01 0.196E+02 0.884E+01 -.458E-05 -.435E-03 0.489E-04
-.546E+02 -.435E+02 0.136E+03 0.469E+02 0.396E+02 -.149E+03 0.772E+01 0.398E+01 0.130E+02 0.120E-03 0.173E-04 -.782E-03
0.166E+02 0.514E+02 -.139E+03 -.263E+01 -.524E+02 0.148E+03 -.142E+02 0.107E+01 -.867E+01 -.128E-03 -.342E-03 0.131E-03
0.101E+03 -.145E+03 0.392E+02 -.121E+03 0.138E+03 -.676E+02 0.213E+02 0.843E+01 0.281E+02 -.439E-03 0.538E-03 -.233E-03
0.120E+03 0.135E+03 -.623E+01 -.122E+03 -.137E+03 0.586E+01 0.236E+01 0.209E+01 0.403E+00 -.446E-03 -.495E-03 0.436E-04
-.165E+03 0.624E+02 0.235E+02 0.169E+03 -.634E+02 -.231E+02 -.362E+01 0.895E+00 -.302E+00 0.416E-03 0.744E-04 -.135E-03
0.838E+02 -.333E+02 -.152E+03 -.856E+02 0.351E+02 0.155E+03 0.173E+01 -.232E+01 -.245E+01 -.217E-03 0.891E-03 -.287E-03
-.306E+02 -.145E+03 0.474E+02 0.298E+02 0.148E+03 -.475E+02 0.452E+00 -.364E+01 -.159E-01 -.641E-05 0.168E-03 -.275E-04
0.115E+02 0.426E+02 -.265E+02 -.117E+02 -.453E+02 0.284E+02 0.132E+00 0.262E+01 -.182E+01 -.465E-04 -.728E-04 0.756E-05
0.449E+02 0.136E+02 0.279E+02 -.474E+02 -.135E+02 -.299E+02 0.246E+01 -.160E+00 0.201E+01 -.374E-04 -.518E-04 0.300E-04
-.338E+02 0.260E+02 0.342E+02 0.353E+02 -.276E+02 -.366E+02 -.156E+01 0.157E+01 0.233E+01 0.474E-04 -.504E-04 -.438E-04
-.432E+02 0.204E+01 -.306E+02 0.450E+02 -.157E+01 0.331E+02 -.186E+01 -.439E+00 -.247E+01 0.829E-04 -.102E-04 0.429E-04
0.486E+02 0.715E+00 -.206E+02 -.517E+02 -.118E+01 0.211E+02 0.312E+01 0.345E+00 -.466E+00 -.530E-04 0.198E-04 0.863E-05
-.116E+02 -.139E+02 -.472E+02 0.131E+02 0.147E+02 0.498E+02 -.153E+01 -.674E+00 -.266E+01 0.728E-05 0.547E-04 0.579E-04
0.284E+02 -.252E+02 0.240E+02 -.312E+02 0.259E+02 -.245E+02 0.298E+01 -.743E+00 0.406E+00 -.134E-04 0.484E-04 0.187E-04
-.237E+02 -.258E+02 0.309E+02 0.255E+02 0.271E+02 -.332E+02 -.172E+01 -.129E+01 0.227E+01 0.977E-05 0.412E-04 -.269E-04
-.243E+02 -.289E+02 -.246E+02 0.253E+02 0.300E+02 0.274E+02 -.882E+00 -.102E+01 -.273E+01 -.318E-05 0.678E-04 0.301E-04
-.410E+02 -.884E+02 -.155E+02 0.451E+02 0.942E+02 0.162E+02 -.447E+01 -.647E+01 -.814E+00 -.354E-03 -.389E-03 -.710E-04
-----------------------------------------------------------------------------------------------
-.101E+02 -.239E+02 -.350E+02 -.355E-13 -.568E-13 0.142E-13 0.101E+02 0.238E+02 0.350E+02 -.107E-02 0.742E-04 -.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67502 2.36796 4.75335 0.141738 -0.000985 -0.089040
5.43797 4.74816 3.74298 0.045947 0.077132 -0.048696
3.34512 3.76994 6.59843 -0.141328 0.103238 0.110569
2.80955 6.34502 6.02152 0.418456 1.075085 -0.218828
3.29281 2.45073 5.62770 -0.005179 0.039546 0.034608
5.95340 3.30826 4.32244 0.099095 -0.061463 0.013555
2.68122 5.17315 7.15095 -0.062106 -0.434611 0.382051
5.30038 6.38898 3.79925 -0.389122 -0.024095 -0.084776
3.22710 1.23263 6.46996 -0.026187 -0.080019 0.068278
2.13882 2.52797 4.69496 -0.075996 0.020218 -0.022790
6.67330 2.58341 3.24604 -0.008217 0.003167 -0.041312
6.84030 3.52508 5.50469 -0.059269 0.031690 -0.010229
1.22216 4.99023 7.37265 0.010973 -0.122227 0.030536
3.40876 5.51136 8.40806 -0.014961 0.064631 -0.040669
3.86443 6.76785 3.58458 0.237035 -0.034214 -0.058074
6.12967 6.99981 2.72353 0.104333 -0.008760 0.023758
5.72359 6.89590 5.14021 0.090816 0.040953 0.001485
3.37727 7.13874 6.14928 -0.366029 -0.689285 -0.050425
-----------------------------------------------------------------------------------
total drift: -0.004066 -0.023482 0.010289
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3366818758 eV
energy without entropy= -90.3552084721 energy(sigma->0) = -90.34285741
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.216
2 1.232 2.980 0.005 4.216
3 1.235 2.977 0.005 4.217
4 1.243 2.952 0.010 4.205
5 0.673 0.964 0.311 1.948
6 0.670 0.959 0.309 1.939
7 0.673 0.968 0.308 1.949
8 0.686 0.975 0.204 1.865
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.149 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.149 0.005 0.000 0.154
--------------------------------------------------
tot 9.16 15.76 1.16 26.08
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): 162.421
User time (sec): 161.517
System time (sec): 0.904
Elapsed time (sec): 162.896
Maximum memory used (kb): 893956.
Average memory used (kb): N/A
Minor page faults: 166961
Major page faults: 0
Voluntary context switches: 4045