./iterations/neb0_image02_iter212_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:23:14
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.461 0.259 0.491- 6 1.63 5 1.64
2 0.529 0.489 0.368- 8 1.64 6 1.65
3 0.315 0.358 0.697- 7 1.64 5 1.65
4 0.264 0.610 0.603- 18 0.97 7 1.65
5 0.328 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.584 0.347 0.429- 11 1.48 12 1.49 1 1.63 2 1.65
7 0.247 0.505 0.729- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.557 0.651 0.359- 15 1.48 16 1.50 17 1.50 2 1.64
9 0.342 0.110 0.656- 5 1.49
10 0.208 0.241 0.496- 5 1.49
11 0.643 0.269 0.318- 6 1.48
12 0.683 0.377 0.536- 6 1.49
13 0.100 0.489 0.745- 7 1.49
14 0.314 0.554 0.853- 7 1.49
15 0.432 0.718 0.314- 8 1.48
16 0.668 0.681 0.262- 8 1.50
17 0.594 0.705 0.494- 8 1.50
18 0.340 0.669 0.597- 4 0.97
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)
0.460759260 0.259327460 0.491140920
0.529227420 0.489497190 0.367821350
0.314943820 0.358440600 0.697434500
0.264055350 0.610281030 0.603012660
0.327567080 0.239206670 0.584550270
0.583753210 0.346789120 0.429298460
0.247217680 0.504922760 0.729111690
0.557307790 0.651233830 0.358693740
0.341783900 0.109675230 0.656045420
0.208182050 0.240981900 0.495630260
0.643083160 0.268508120 0.318464070
0.683289750 0.376898020 0.535785700
0.100385600 0.489137340 0.744882060
0.313674750 0.554497880 0.852549410
0.432328380 0.717514180 0.313812870
0.667967140 0.680878880 0.262282290
0.594199430 0.705388920 0.494006630
0.340360430 0.669338890 0.596535730
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)
0.46075926 0.25932746 0.49114092
0.52922742 0.48949719 0.36782135
0.31494382 0.35844060 0.69743450
0.26405535 0.61028103 0.60301266
0.32756708 0.23920667 0.58455027
0.58375321 0.34678912 0.42929846
0.24721768 0.50492276 0.72911169
0.55730779 0.65123383 0.35869374
0.34178390 0.10967523 0.65604542
0.20818205 0.24098190 0.49563026
0.64308316 0.26850812 0.31846407
0.68328975 0.37689802 0.53578570
0.10038560 0.48913734 0.74488206
0.31367475 0.55449788 0.85254941
0.43232838 0.71751418 0.31381287
0.66796714 0.68087888 0.26228229
0.59419943 0.70538892 0.49400663
0.34036043 0.66933889 0.59653573
position of ions in cartesian coordinates (Angst):
4.60759260 2.59327460 4.91140920
5.29227420 4.89497190 3.67821350
3.14943820 3.58440600 6.97434500
2.64055350 6.10281030 6.03012660
3.27567080 2.39206670 5.84550270
5.83753210 3.46789120 4.29298460
2.47217680 5.04922760 7.29111690
5.57307790 6.51233830 3.58693740
3.41783900 1.09675230 6.56045420
2.08182050 2.40981900 4.95630260
6.43083160 2.68508120 3.18464070
6.83289750 3.76898020 5.35785700
1.00385600 4.89137340 7.44882060
3.13674750 5.54497880 8.52549410
4.32328380 7.17514180 3.13812870
6.67967140 6.80878880 2.62282290
5.94199430 7.05388920 4.94006630
3.40360430 6.69338890 5.96535730
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1351
Maximum index for augmentation-charges 4067 (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) : 0.3667617E+03 (-0.1429824E+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 = 850.46288295
-Hartree energ DENC = -2644.64088852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83784111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00311171
eigenvalues EBANDS = -271.62603359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.76173165 eV
energy without entropy = 366.75861994 energy(sigma->0) = 366.76069441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3653967E+03 (-0.3544536E+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 = 850.46288295
-Hartree energ DENC = -2644.64088852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83784111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00313864
eigenvalues EBANDS = -637.02275359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.36503857 eV
energy without entropy = 1.36189993 energy(sigma->0) = 1.36399236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9710461E+02 (-0.9677256E+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 = 850.46288295
-Hartree energ DENC = -2644.64088852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83784111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02243402
eigenvalues EBANDS = -734.14666333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.73957578 eV
energy without entropy = -95.76200980 energy(sigma->0) = -95.74705379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4509640E+01 (-0.4498991E+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 = 850.46288295
-Hartree energ DENC = -2644.64088852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83784111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02906898
eigenvalues EBANDS = -738.66293827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24921576 eV
energy without entropy = -100.27828474 energy(sigma->0) = -100.25890542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8843765E-01 (-0.8839884E-01)
number of electron 50.0000139 magnetization
augmentation part 2.6730548 magnetization
Broyden mixing:
rms(total) = 0.22245E+01 rms(broyden)= 0.22235E+01
rms(prec ) = 0.27360E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2644.64088852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83784111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02874074
eigenvalues EBANDS = -738.75104767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33765340 eV
energy without entropy = -100.36639414 energy(sigma->0) = -100.34723365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8662630E+01 (-0.3095301E+01)
number of electron 50.0000118 magnetization
augmentation part 2.1105868 magnetization
Broyden mixing:
rms(total) = 0.11721E+01 rms(broyden)= 0.11717E+01
rms(prec ) = 0.13053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2747.86028151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61868876
PAW double counting = 3107.76573033 -3046.18421778
entropy T*S EENTRO = 0.02463495
eigenvalues EBANDS = -632.13761205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67502315 eV
energy without entropy = -91.69965811 energy(sigma->0) = -91.68323480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8215873E+00 (-0.1832090E+00)
number of electron 50.0000115 magnetization
augmentation part 2.0223876 magnetization
Broyden mixing:
rms(total) = 0.48440E+00 rms(broyden)= 0.48433E+00
rms(prec ) = 0.59064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
1.1442 1.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2774.21443566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72178375
PAW double counting = 4742.15641256 -4680.68782351
entropy T*S EENTRO = 0.02342464
eigenvalues EBANDS = -606.95083174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85343581 eV
energy without entropy = -90.87686044 energy(sigma->0) = -90.86124402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3810271E+00 (-0.5540375E-01)
number of electron 50.0000117 magnetization
augmentation part 2.0458588 magnetization
Broyden mixing:
rms(total) = 0.16933E+00 rms(broyden)= 0.16931E+00
rms(prec ) = 0.22995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.2001 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2789.00344031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95138634
PAW double counting = 5451.27530671 -5389.80743404
entropy T*S EENTRO = 0.02298305
eigenvalues EBANDS = -593.00924462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47240870 eV
energy without entropy = -90.49539176 energy(sigma->0) = -90.48006972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8548427E-01 (-0.1356711E-01)
number of electron 50.0000118 magnetization
augmentation part 2.0494670 magnetization
Broyden mixing:
rms(total) = 0.42799E-01 rms(broyden)= 0.42776E-01
rms(prec ) = 0.84840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5294
2.3928 1.1084 1.1084 1.5080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2804.96136430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98659283
PAW double counting = 5763.18650371 -5701.77441228
entropy T*S EENTRO = 0.02286519
eigenvalues EBANDS = -577.94514373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38692443 eV
energy without entropy = -90.40978962 energy(sigma->0) = -90.39454616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4997806E-02 (-0.4783578E-02)
number of electron 50.0000117 magnetization
augmentation part 2.0386986 magnetization
Broyden mixing:
rms(total) = 0.32870E-01 rms(broyden)= 0.32855E-01
rms(prec ) = 0.55093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
2.2421 2.2421 0.9277 1.1305 1.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2813.60882175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35751075
PAW double counting = 5802.65394265 -5741.25736300
entropy T*S EENTRO = 0.02269833
eigenvalues EBANDS = -569.64792776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38192662 eV
energy without entropy = -90.40462496 energy(sigma->0) = -90.38949274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3956763E-02 (-0.8419365E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0426390 magnetization
Broyden mixing:
rms(total) = 0.11237E-01 rms(broyden)= 0.11232E-01
rms(prec ) = 0.30881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
2.6557 2.1417 1.0537 1.0537 1.1652 1.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2814.20680940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28119494
PAW double counting = 5743.86534449 -5682.43208600
entropy T*S EENTRO = 0.02267508
eigenvalues EBANDS = -569.01423665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38588339 eV
energy without entropy = -90.40855846 energy(sigma->0) = -90.39344175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2481486E-02 (-0.4926961E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0448194 magnetization
Broyden mixing:
rms(total) = 0.12087E-01 rms(broyden)= 0.12083E-01
rms(prec ) = 0.22967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
2.6753 2.6753 1.1678 1.1678 0.9845 1.0414 1.0414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2816.77331657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36564469
PAW double counting = 5748.37549903 -5686.93442880
entropy T*S EENTRO = 0.02251367
eigenvalues EBANDS = -566.54231104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38836487 eV
energy without entropy = -90.41087854 energy(sigma->0) = -90.39586943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3214644E-02 (-0.1668130E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0433309 magnetization
Broyden mixing:
rms(total) = 0.82418E-02 rms(broyden)= 0.82397E-02
rms(prec ) = 0.14714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6605
3.4325 2.3388 2.3388 0.9426 1.0868 1.0868 1.0288 1.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2817.95851536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36516547
PAW double counting = 5732.01079621 -5670.56492328
entropy T*S EENTRO = 0.02249139
eigenvalues EBANDS = -565.36462811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39157952 eV
energy without entropy = -90.41407091 energy(sigma->0) = -90.39907665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2998593E-02 (-0.1038108E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0421787 magnetization
Broyden mixing:
rms(total) = 0.58661E-02 rms(broyden)= 0.58646E-02
rms(prec ) = 0.90048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7481
4.4563 2.4846 2.4846 1.1780 1.1780 1.0957 0.9089 0.9734 0.9734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2819.41730382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40994697
PAW double counting = 5745.95812678 -5684.51250901
entropy T*S EENTRO = 0.02245033
eigenvalues EBANDS = -563.95332351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39457811 eV
energy without entropy = -90.41702844 energy(sigma->0) = -90.40206155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2034351E-02 (-0.3651992E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0417162 magnetization
Broyden mixing:
rms(total) = 0.36129E-02 rms(broyden)= 0.36118E-02
rms(prec ) = 0.55809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8594
5.6188 2.7079 2.2692 1.7906 1.0283 1.0283 1.1251 1.1251 0.9505 0.9505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2819.85508589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41466221
PAW double counting = 5742.76189895 -5681.31770164
entropy T*S EENTRO = 0.02240637
eigenvalues EBANDS = -563.52082662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39661246 eV
energy without entropy = -90.41901883 energy(sigma->0) = -90.40408125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1359379E-02 (-0.5492674E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0434582 magnetization
Broyden mixing:
rms(total) = 0.32286E-02 rms(broyden)= 0.32258E-02
rms(prec ) = 0.44369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8705
5.9700 2.8586 2.6031 1.7810 1.0265 1.0265 1.1494 1.1494 1.1557 0.9380
0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2819.65672013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39442064
PAW double counting = 5737.25224183 -5675.80419421
entropy T*S EENTRO = 0.02240555
eigenvalues EBANDS = -563.70415968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39797184 eV
energy without entropy = -90.42037739 energy(sigma->0) = -90.40544036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.6022296E-03 (-0.1393042E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0430149 magnetization
Broyden mixing:
rms(total) = 0.16161E-02 rms(broyden)= 0.16156E-02
rms(prec ) = 0.20611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8135
6.1252 2.8909 2.4512 1.9928 1.0466 1.0466 1.2770 1.1375 1.1375 0.9456
0.9456 0.7649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2819.78449206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39953517
PAW double counting = 5740.97046632 -5679.52419421
entropy T*S EENTRO = 0.02243816
eigenvalues EBANDS = -563.58036159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39857407 eV
energy without entropy = -90.42101223 energy(sigma->0) = -90.40605346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1540140E-03 (-0.4173411E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0428192 magnetization
Broyden mixing:
rms(total) = 0.82831E-03 rms(broyden)= 0.82764E-03
rms(prec ) = 0.12240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8872
6.9123 3.4391 2.5474 2.1381 1.0274 1.0274 1.2943 0.9498 0.9498 1.0825
1.0825 1.0413 1.0413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2819.75891197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39793547
PAW double counting = 5741.35043688 -5679.90428019
entropy T*S EENTRO = 0.02242701
eigenvalues EBANDS = -563.60436942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39872808 eV
energy without entropy = -90.42115509 energy(sigma->0) = -90.40620375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.1417576E-03 (-0.1436174E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0427174 magnetization
Broyden mixing:
rms(total) = 0.52593E-03 rms(broyden)= 0.52566E-03
rms(prec ) = 0.74139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9116
7.1361 3.9142 2.5746 2.2876 1.5966 1.0716 1.0716 1.0733 1.0733 1.1216
1.1216 0.9587 0.8811 0.8811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2819.76255359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39791735
PAW double counting = 5741.83039729 -5680.38443341
entropy T*S EENTRO = 0.02240331
eigenvalues EBANDS = -563.60063493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39886984 eV
energy without entropy = -90.42127315 energy(sigma->0) = -90.40633761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.7669180E-04 (-0.1302628E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0427777 magnetization
Broyden mixing:
rms(total) = 0.29887E-03 rms(broyden)= 0.29859E-03
rms(prec ) = 0.42567E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9242
7.4129 4.1763 2.5598 2.5598 1.6698 1.1070 1.1070 1.0634 1.0634 1.1441
1.1441 1.1483 0.9328 0.9328 0.8411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2819.73730725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39662288
PAW double counting = 5741.57048950 -5680.12420830
entropy T*S EENTRO = 0.02239671
eigenvalues EBANDS = -563.62497421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39894653 eV
energy without entropy = -90.42134324 energy(sigma->0) = -90.40641210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.3648718E-04 (-0.3885432E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0427633 magnetization
Broyden mixing:
rms(total) = 0.20633E-03 rms(broyden)= 0.20629E-03
rms(prec ) = 0.26357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9458
7.6954 4.5488 2.6400 2.6400 1.8625 1.2213 1.2213 1.0772 1.0772 1.2867
1.1321 1.1321 0.9398 0.9398 0.8588 0.8588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2819.72905245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39652967
PAW double counting = 5741.74996088 -5680.30379935
entropy T*S EENTRO = 0.02240875
eigenvalues EBANDS = -563.63306466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39898302 eV
energy without entropy = -90.42139177 energy(sigma->0) = -90.40645260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1292363E-04 (-0.3730043E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0427514 magnetization
Broyden mixing:
rms(total) = 0.34576E-03 rms(broyden)= 0.34566E-03
rms(prec ) = 0.41551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8878
7.6986 4.6126 2.6986 2.4952 1.9852 1.0932 1.0932 1.0485 1.0485 1.3375
1.0336 1.0336 1.0609 1.0609 0.9488 0.9488 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2819.73191066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39679989
PAW double counting = 5741.75105137 -5680.30493481
entropy T*S EENTRO = 0.02241738
eigenvalues EBANDS = -563.63045327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39899594 eV
energy without entropy = -90.42141332 energy(sigma->0) = -90.40646840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1773581E-05 (-0.6819923E-07)
number of electron 50.0000117 magnetization
augmentation part 2.0427514 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.46288295
-Hartree energ DENC = -2819.73212104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39676781
PAW double counting = 5741.49304039 -5680.04685433
entropy T*S EENTRO = 0.02240901
eigenvalues EBANDS = -563.63027370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39899772 eV
energy without entropy = -90.42140672 energy(sigma->0) = -90.40646739
--------------------------------------------------------------------------------------------------------
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 -79.7612 2 -79.6786 3 -79.6162 4 -79.6366 5 -93.1396
6 -93.1199 7 -92.9353 8 -92.8236 9 -39.7160 10 -39.6678
11 -39.6549 12 -39.6696 13 -39.5209 14 -39.6060 15 -39.7879
16 -39.7622 17 -39.7978 18 -44.0176
E-fermi : -5.8237 XC(G=0): -2.6695 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2183 2.00000
2 -24.0266 2.00000
3 -23.6644 2.00000
4 -23.3661 2.00000
5 -14.1218 2.00000
6 -13.3559 2.00000
7 -12.6702 2.00000
8 -11.6329 2.00000
9 -10.5620 2.00000
10 -9.7434 2.00000
11 -9.4795 2.00000
12 -9.2774 2.00000
13 -9.0153 2.00000
14 -8.6160 2.00000
15 -8.4603 2.00000
16 -8.1879 2.00000
17 -7.9546 2.00000
18 -7.6671 2.00000
19 -7.1447 2.00000
20 -6.8237 2.00000
21 -6.7067 2.00000
22 -6.5259 2.00001
23 -6.4626 2.00006
24 -6.1449 2.04555
25 -5.9727 1.94945
26 -0.0770 0.00000
27 0.0925 0.00000
28 0.5240 0.00000
29 0.6003 0.00000
30 0.7127 0.00000
31 1.1123 0.00000
32 1.4065 0.00000
33 1.4997 0.00000
34 1.5395 0.00000
35 1.7170 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2189 2.00000
2 -24.0271 2.00000
3 -23.6649 2.00000
4 -23.3665 2.00000
5 -14.1220 2.00000
6 -13.3563 2.00000
7 -12.6707 2.00000
8 -11.6333 2.00000
9 -10.5615 2.00000
10 -9.7433 2.00000
11 -9.4820 2.00000
12 -9.2777 2.00000
13 -9.0149 2.00000
14 -8.6166 2.00000
15 -8.4604 2.00000
16 -8.1874 2.00000
17 -7.9555 2.00000
18 -7.6679 2.00000
19 -7.1473 2.00000
20 -6.8251 2.00000
21 -6.7074 2.00000
22 -6.5261 2.00001
23 -6.4654 2.00006
24 -6.1383 2.04861
25 -5.9796 1.96930
26 -0.0264 0.00000
27 0.1495 0.00000
28 0.5444 0.00000
29 0.6377 0.00000
30 0.7580 0.00000
31 0.8813 0.00000
32 1.2547 0.00000
33 1.4333 0.00000
34 1.6314 0.00000
35 1.7358 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2188 2.00000
2 -24.0271 2.00000
3 -23.6649 2.00000
4 -23.3665 2.00000
5 -14.1216 2.00000
6 -13.3561 2.00000
7 -12.6718 2.00000
8 -11.6335 2.00000
9 -10.5594 2.00000
10 -9.7445 2.00000
11 -9.4803 2.00000
12 -9.2794 2.00000
13 -9.0152 2.00000
14 -8.6156 2.00000
15 -8.4617 2.00000
16 -8.1897 2.00000
17 -7.9576 2.00000
18 -7.6660 2.00000
19 -7.1448 2.00000
20 -6.8245 2.00000
21 -6.7094 2.00000
22 -6.5295 2.00001
23 -6.4602 2.00006
24 -6.1459 2.04511
25 -5.9690 1.93758
26 -0.0579 0.00000
27 0.1512 0.00000
28 0.5078 0.00000
29 0.6186 0.00000
30 0.8689 0.00000
31 1.0067 0.00000
32 1.0597 0.00000
33 1.4351 0.00000
34 1.5771 0.00000
35 1.6826 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2188 2.00000
2 -24.0271 2.00000
3 -23.6649 2.00000
4 -23.3665 2.00000
5 -14.1221 2.00000
6 -13.3560 2.00000
7 -12.6708 2.00000
8 -11.6336 2.00000
9 -10.5618 2.00000
10 -9.7440 2.00000
11 -9.4803 2.00000
12 -9.2787 2.00000
13 -9.0147 2.00000
14 -8.6158 2.00000
15 -8.4607 2.00000
16 -8.1891 2.00000
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18 -7.6675 2.00000
19 -7.1466 2.00000
20 -6.8224 2.00000
21 -6.7072 2.00000
22 -6.5260 2.00001
23 -6.4648 2.00006
24 -6.1460 2.04504
25 -5.9734 1.95143
26 -0.0271 0.00000
27 0.1503 0.00000
28 0.5065 0.00000
29 0.5973 0.00000
30 0.7552 0.00000
31 1.0009 0.00000
32 1.1829 0.00000
33 1.4558 0.00000
34 1.5640 0.00000
35 1.6722 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2188 2.00000
2 -24.0271 2.00000
3 -23.6648 2.00000
4 -23.3665 2.00000
5 -14.1216 2.00000
6 -13.3561 2.00000
7 -12.6718 2.00000
8 -11.6333 2.00000
9 -10.5587 2.00000
10 -9.7439 2.00000
11 -9.4824 2.00000
12 -9.2791 2.00000
13 -9.0143 2.00000
14 -8.6156 2.00000
15 -8.4614 2.00000
16 -8.1890 2.00000
17 -7.9579 2.00000
18 -7.6660 2.00000
19 -7.1469 2.00000
20 -6.8248 2.00000
21 -6.7092 2.00000
22 -6.5287 2.00001
23 -6.4620 2.00006
24 -6.1385 2.04850
25 -5.9750 1.95610
26 -0.0145 0.00000
27 0.1837 0.00000
28 0.5527 0.00000
29 0.6903 0.00000
30 0.8182 0.00000
31 0.9642 0.00000
32 1.1675 0.00000
33 1.3001 0.00000
34 1.4888 0.00000
35 1.5966 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2189 2.00000
2 -24.0270 2.00000
3 -23.6649 2.00000
4 -23.3665 2.00000
5 -14.1217 2.00000
6 -13.3559 2.00000
7 -12.6719 2.00000
8 -11.6337 2.00000
9 -10.5589 2.00000
10 -9.7446 2.00000
11 -9.4806 2.00000
12 -9.2802 2.00000
13 -9.0139 2.00000
14 -8.6147 2.00000
15 -8.4618 2.00000
16 -8.1905 2.00000
17 -7.9581 2.00000
18 -7.6658 2.00000
19 -7.1460 2.00000
20 -6.8222 2.00000
21 -6.7091 2.00000
22 -6.5288 2.00001
23 -6.4618 2.00006
24 -6.1464 2.04485
25 -5.9688 1.93700
26 -0.0305 0.00000
27 0.1903 0.00000
28 0.5482 0.00000
29 0.6423 0.00000
30 0.8240 0.00000
31 1.0142 0.00000
32 1.1281 0.00000
33 1.2595 0.00000
34 1.5195 0.00000
35 1.6519 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2188 2.00000
2 -24.0270 2.00000
3 -23.6648 2.00000
4 -23.3666 2.00000
5 -14.1221 2.00000
6 -13.3560 2.00000
7 -12.6708 2.00000
8 -11.6334 2.00000
9 -10.5612 2.00000
10 -9.7435 2.00000
11 -9.4822 2.00000
12 -9.2785 2.00000
13 -9.0138 2.00000
14 -8.6156 2.00000
15 -8.4604 2.00000
16 -8.1882 2.00000
17 -7.9558 2.00000
18 -7.6676 2.00000
19 -7.1486 2.00000
20 -6.8230 2.00000
21 -6.7072 2.00000
22 -6.5256 2.00001
23 -6.4668 2.00005
24 -6.1384 2.04857
25 -5.9795 1.96897
26 -0.0009 0.00000
27 0.2009 0.00000
28 0.5751 0.00000
29 0.6391 0.00000
30 0.7864 0.00000
31 0.9908 0.00000
32 1.2234 0.00000
33 1.3053 0.00000
34 1.4366 0.00000
35 1.6326 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2183 2.00000
2 -24.0267 2.00000
3 -23.6645 2.00000
4 -23.3661 2.00000
5 -14.1216 2.00000
6 -13.3557 2.00000
7 -12.6717 2.00000
8 -11.6332 2.00000
9 -10.5581 2.00000
10 -9.7438 2.00000
11 -9.4823 2.00000
12 -9.2796 2.00000
13 -9.0129 2.00000
14 -8.6142 2.00000
15 -8.4610 2.00000
16 -8.1892 2.00000
17 -7.9579 2.00000
18 -7.6652 2.00000
19 -7.1475 2.00000
20 -6.8222 2.00000
21 -6.7084 2.00000
22 -6.5278 2.00001
23 -6.4633 2.00006
24 -6.1380 2.04875
25 -5.9745 1.95464
26 0.0164 0.00000
27 0.2209 0.00000
28 0.5264 0.00000
29 0.6814 0.00000
30 0.9123 0.00000
31 1.0911 0.00000
32 1.1309 0.00000
33 1.2993 0.00000
34 1.3809 0.00000
35 1.5494 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
13.693 -16.779 -0.034 -0.015 0.004 0.042 0.019 -0.005
-16.779 20.589 0.043 0.019 -0.005 -0.054 -0.024 0.006
-0.034 0.043 -10.263 0.026 -0.047 12.679 -0.034 0.062
-0.015 0.019 0.026 -10.275 0.069 -0.034 12.696 -0.092
0.004 -0.005 -0.047 0.069 -10.347 0.062 -0.092 12.791
0.042 -0.054 12.679 -0.034 0.062 -15.584 0.046 -0.084
0.019 -0.024 -0.034 12.696 -0.092 0.046 -15.606 0.124
-0.005 0.006 0.062 -0.092 12.791 -0.084 0.124 -15.735
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.117 0.050 -0.012 0.047 0.021 -0.005
0.583 0.141 0.108 0.048 -0.012 0.021 0.009 -0.002
0.117 0.108 2.281 -0.050 0.095 0.284 -0.034 0.064
0.050 0.048 -0.050 2.315 -0.141 -0.034 0.303 -0.095
-0.012 -0.012 0.095 -0.141 2.451 0.064 -0.095 0.398
0.047 0.021 0.284 -0.034 0.064 0.040 -0.010 0.018
0.021 0.009 -0.034 0.303 -0.095 -0.010 0.046 -0.027
-0.005 -0.002 0.064 -0.095 0.398 0.018 -0.027 0.073
------------------------ 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 -21.67101 881.99871 -9.86689 5.49427 -162.82291 -602.92142
Hartree 728.23990 1321.31282 770.17858 -32.53299 -94.63272 -429.97873
E(xc) -204.23737 -203.55004 -204.38952 0.19289 -0.17155 -0.31727
Local -1285.60384 -2757.42483 -1352.98445 40.25057 249.52392 1019.08764
n-local 16.81860 16.71381 16.11673 0.28929 -0.37639 -0.33011
augment 7.19791 6.47387 8.07964 -0.80111 0.39576 0.51549
Kinetic 749.00398 724.20124 762.17950 -12.94204 8.11261 13.89606
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7187808 -2.7413520 -3.1533553 -0.0491194 0.0287205 -0.0483445
in kB -4.3559689 -4.3921321 -5.0522344 -0.0786979 0.0460154 -0.0774564
external PRESSURE = -4.6001118 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
-----------------------------------------------------------------------------------------------
-.400E+02 0.161E+03 0.511E+02 0.414E+02 -.175E+03 -.572E+02 -.154E+01 0.137E+02 0.615E+01 0.306E-03 -.392E-03 0.109E-03
-.125E+02 -.404E+02 0.126E+03 -.377E+01 0.357E+02 -.136E+03 0.163E+02 0.449E+01 0.104E+02 0.582E-04 -.183E-03 0.730E-04
0.165E+02 0.700E+02 -.162E+03 -.579E+01 -.751E+02 0.178E+03 -.106E+02 0.494E+01 -.161E+02 0.144E-03 -.287E-03 0.499E-03
0.105E+03 -.144E+03 0.527E+02 -.135E+03 0.140E+03 -.748E+02 0.297E+02 0.383E+01 0.220E+02 0.208E-03 0.463E-03 0.416E-03
0.954E+02 0.144E+03 -.259E+01 -.982E+02 -.147E+03 0.223E+01 0.276E+01 0.254E+01 0.440E+00 -.342E-03 -.260E-04 0.688E-03
-.156E+03 0.611E+02 0.317E+02 0.160E+03 -.618E+02 -.318E+02 -.397E+01 0.976E+00 -.440E-02 0.269E-03 0.414E-03 -.169E-03
0.871E+02 -.496E+02 -.140E+03 -.888E+02 0.512E+02 0.143E+03 0.158E+01 -.155E+01 -.241E+01 0.164E-03 -.347E-03 0.111E-03
-.490E+02 -.142E+03 0.464E+02 0.491E+02 0.145E+03 -.466E+02 -.737E-01 -.300E+01 0.220E+00 -.459E-04 -.225E-03 0.145E-03
0.379E+01 0.452E+02 -.225E+02 -.348E+01 -.480E+02 0.241E+02 -.304E+00 0.278E+01 -.154E+01 -.402E-04 -.100E-03 0.590E-04
0.441E+02 0.167E+02 0.265E+02 -.466E+02 -.167E+02 -.284E+02 0.253E+01 -.419E-01 0.190E+01 -.570E-04 -.580E-04 0.626E-04
-.298E+02 0.282E+02 0.355E+02 0.311E+02 -.300E+02 -.380E+02 -.129E+01 0.170E+01 0.242E+01 0.297E-04 -.739E-04 -.209E-04
-.442E+02 -.308E+00 -.270E+02 0.464E+02 0.911E+00 0.293E+02 -.211E+01 -.632E+00 -.225E+01 0.495E-04 -.185E-04 0.524E-04
0.488E+02 -.584E+00 -.181E+02 -.520E+02 0.232E+00 0.184E+02 0.317E+01 0.318E+00 -.334E+00 -.647E-04 -.276E-04 0.283E-04
-.931E+01 -.193E+02 -.451E+02 0.107E+02 0.203E+02 0.477E+02 -.141E+01 -.103E+01 -.264E+01 0.240E-04 0.320E-04 0.284E-04
0.236E+02 -.294E+02 0.220E+02 -.264E+02 0.308E+02 -.230E+02 0.267E+01 -.140E+01 0.965E+00 0.526E-05 0.883E-04 0.217E-04
-.307E+02 -.189E+02 0.277E+02 0.329E+02 0.195E+02 -.296E+02 -.227E+01 -.618E+00 0.199E+01 0.161E-04 0.704E-04 -.210E-04
-.206E+02 -.284E+02 -.249E+02 0.214E+02 0.295E+02 0.275E+02 -.777E+00 -.110E+01 -.269E+01 -.304E-04 0.594E-04 0.472E-04
-.600E+02 -.743E+02 0.347E+01 0.667E+02 0.796E+02 -.418E+01 -.651E+01 -.525E+01 0.770E+00 0.101E-03 0.127E-03 0.484E-04
-----------------------------------------------------------------------------------------------
-.278E+02 -.207E+02 -.194E+02 0.426E-13 0.284E-13 -.160E-13 0.278E+02 0.207E+02 0.194E+02 0.793E-03 -.485E-03 0.218E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60759 2.59327 4.91141 -0.072699 -0.062486 0.041325
5.29227 4.89497 3.67821 0.036483 -0.178294 0.036184
3.14944 3.58441 6.97434 0.082117 -0.219944 -0.140198
2.64055 6.10281 6.03013 -0.124338 0.025167 -0.025039
3.27567 2.39207 5.84550 -0.012759 0.147224 0.082323
5.83753 3.46789 4.29298 0.068715 0.199341 -0.122935
2.47218 5.04923 7.29112 -0.107336 0.079959 0.025245
5.57308 6.51234 3.58694 0.092410 0.106455 0.021964
3.41784 1.09675 6.56045 0.003687 0.009580 0.006682
2.08182 2.40982 4.95630 -0.025311 -0.021409 -0.004166
6.43083 2.68508 3.18464 0.027538 -0.072667 -0.038654
6.83290 3.76898 5.35786 0.026047 -0.027757 0.073147
1.00386 4.89137 7.44882 0.003705 -0.033156 0.013169
3.13675 5.54498 8.52549 0.015248 0.057577 0.010261
4.32328 7.17514 3.13813 -0.080639 0.044730 -0.048257
6.67967 6.80879 2.62282 -0.056953 -0.023440 0.074244
5.94199 7.05389 4.94007 -0.011996 -0.042623 -0.063841
3.40360 6.69339 5.96536 0.136081 0.011745 0.058546
-----------------------------------------------------------------------------------
total drift: -0.003663 -0.009508 0.000390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3989977183 eV
energy without entropy= -90.4214067239 energy(sigma->0) = -90.40646739
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.984 0.004 4.222
2 1.235 2.972 0.005 4.212
3 1.237 2.970 0.005 4.213
4 1.243 2.951 0.010 4.204
5 0.671 0.956 0.306 1.932
6 0.670 0.961 0.311 1.943
7 0.675 0.963 0.301 1.940
8 0.687 0.980 0.205 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.643
User time (sec): 160.347
System time (sec): 1.296
Elapsed time (sec): 162.019
Maximum memory used (kb): 887196.
Average memory used (kb): N/A
Minor page faults: 161777
Major page faults: 0
Voluntary context switches: 5959