./iterations/neb0_image05_iter180_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 04:53:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.474 0.238 0.487- 6 1.64 5 1.65
2 0.546 0.496 0.490- 6 1.64 8 1.65
3 0.291 0.362 0.645- 5 1.63 7 1.64
4 0.209 0.590 0.520- 18 0.97 7 1.66
5 0.329 0.226 0.565- 10 1.49 9 1.50 3 1.63 1 1.65
6 0.598 0.343 0.465- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.252 0.521 0.664- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.557 0.652 0.438- 17 1.49 16 1.49 15 1.49 2 1.65
9 0.339 0.115 0.664- 5 1.50
10 0.225 0.201 0.460- 5 1.49
11 0.646 0.331 0.324- 6 1.49
12 0.705 0.313 0.564- 6 1.49
13 0.134 0.524 0.754- 7 1.49
14 0.369 0.594 0.721- 7 1.49
15 0.461 0.725 0.526- 8 1.49
16 0.517 0.667 0.295- 8 1.49
17 0.695 0.705 0.454- 8 1.49
18 0.263 0.667 0.495- 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)
0.473864660 0.238278700 0.487030430
0.545539500 0.496358690 0.490301750
0.290764710 0.362361730 0.644898820
0.209460890 0.590290040 0.519717620
0.328747980 0.225815480 0.564523820
0.597825910 0.342779610 0.464525700
0.252283840 0.521102500 0.663899150
0.557253910 0.652225110 0.438193140
0.339082820 0.114569620 0.663974460
0.224992660 0.200821580 0.460113530
0.645583230 0.331396400 0.323879530
0.704989610 0.313496100 0.563825550
0.134408970 0.524465700 0.754234250
0.368662250 0.594392800 0.721436690
0.460828010 0.724712670 0.526284710
0.517265700 0.667225900 0.295325370
0.695453250 0.705004330 0.454152260
0.263078110 0.667220960 0.494741350
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)
0.47386466 0.23827870 0.48703043
0.54553950 0.49635869 0.49030175
0.29076471 0.36236173 0.64489882
0.20946089 0.59029004 0.51971762
0.32874798 0.22581548 0.56452382
0.59782591 0.34277961 0.46452570
0.25228384 0.52110250 0.66389915
0.55725391 0.65222511 0.43819314
0.33908282 0.11456962 0.66397446
0.22499266 0.20082158 0.46011353
0.64558323 0.33139640 0.32387953
0.70498961 0.31349610 0.56382555
0.13440897 0.52446570 0.75423425
0.36866225 0.59439280 0.72143669
0.46082801 0.72471267 0.52628471
0.51726570 0.66722590 0.29532537
0.69545325 0.70500433 0.45415226
0.26307811 0.66722096 0.49474135
position of ions in cartesian coordinates (Angst):
4.73864660 2.38278700 4.87030430
5.45539500 4.96358690 4.90301750
2.90764710 3.62361730 6.44898820
2.09460890 5.90290040 5.19717620
3.28747980 2.25815480 5.64523820
5.97825910 3.42779610 4.64525700
2.52283840 5.21102500 6.63899150
5.57253910 6.52225110 4.38193140
3.39082820 1.14569620 6.63974460
2.24992660 2.00821580 4.60113530
6.45583230 3.31396400 3.23879530
7.04989610 3.13496100 5.63825550
1.34408970 5.24465700 7.54234250
3.68662250 5.94392800 7.21436690
4.60828010 7.24712670 5.26284710
5.17265700 6.67225900 2.95325370
6.95453250 7.05004330 4.54152260
2.63078110 6.67220960 4.94741350
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4062 (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) : 0.3697639E+03 (-0.1430122E+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 = 987.09788201
-Hartree energ DENC = -2780.81130890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06492597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01913631
eigenvalues EBANDS = -269.29326627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.76391450 eV
energy without entropy = 369.78305081 energy(sigma->0) = 369.77029327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3664070E+03 (-0.3537682E+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 = 987.09788201
-Hartree energ DENC = -2780.81130890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06492597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00853417
eigenvalues EBANDS = -635.72791676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.35693449 eV
energy without entropy = 3.34840032 energy(sigma->0) = 3.35408976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9872277E+02 (-0.9839602E+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 = 987.09788201
-Hartree energ DENC = -2780.81130890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06492597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01653098
eigenvalues EBANDS = -734.45868196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.36583391 eV
energy without entropy = -95.38236488 energy(sigma->0) = -95.37134423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4642989E+01 (-0.4632019E+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 = 987.09788201
-Hartree energ DENC = -2780.81130890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06492597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02143648
eigenvalues EBANDS = -739.10657625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00882269 eV
energy without entropy = -100.03025917 energy(sigma->0) = -100.01596819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9429826E-01 (-0.9424772E-01)
number of electron 50.0000013 magnetization
augmentation part 2.6668423 magnetization
Broyden mixing:
rms(total) = 0.22195E+01 rms(broyden)= 0.22184E+01
rms(prec ) = 0.27265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2780.81130890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06492597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02114644
eigenvalues EBANDS = -739.20058447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10312095 eV
energy without entropy = -100.12426739 energy(sigma->0) = -100.11016977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8534602E+01 (-0.3066157E+01)
number of electron 50.0000005 magnetization
augmentation part 2.1096678 magnetization
Broyden mixing:
rms(total) = 0.11682E+01 rms(broyden)= 0.11678E+01
rms(prec ) = 0.13004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
1.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2883.14134266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.76506541
PAW double counting = 3104.80898325 -3043.21059184
entropy T*S EENTRO = 0.02384347
eigenvalues EBANDS = -633.54750971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56851887 eV
energy without entropy = -91.59236234 energy(sigma->0) = -91.57646669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7917379E+00 (-0.1874372E+00)
number of electron 50.0000004 magnetization
augmentation part 2.0194468 magnetization
Broyden mixing:
rms(total) = 0.48277E+00 rms(broyden)= 0.48270E+00
rms(prec ) = 0.58888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
1.1469 1.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2909.72462744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.85022402
PAW double counting = 4739.72720240 -4678.24416028
entropy T*S EENTRO = 0.02332035
eigenvalues EBANDS = -608.14177320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77678094 eV
energy without entropy = -90.80010128 energy(sigma->0) = -90.78455439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3746359E+00 (-0.5305328E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0436777 magnetization
Broyden mixing:
rms(total) = 0.17018E+00 rms(broyden)= 0.17017E+00
rms(prec ) = 0.23255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2075 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2924.47546474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04081075
PAW double counting = 5439.84354944 -5378.36052190
entropy T*S EENTRO = 0.02241217
eigenvalues EBANDS = -594.20596399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40214506 eV
energy without entropy = -90.42455723 energy(sigma->0) = -90.40961579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9034784E-01 (-0.1377160E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0465835 magnetization
Broyden mixing:
rms(total) = 0.42865E-01 rms(broyden)= 0.42842E-01
rms(prec ) = 0.87281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5294
2.3887 1.1072 1.1072 1.5144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2940.86377287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07516159
PAW double counting = 5757.29229830 -5695.86877913
entropy T*S EENTRO = 0.02307795
eigenvalues EBANDS = -578.70281628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31179722 eV
energy without entropy = -90.33487517 energy(sigma->0) = -90.31948987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7833561E-02 (-0.4809508E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0356614 magnetization
Broyden mixing:
rms(total) = 0.32300E-01 rms(broyden)= 0.32287E-01
rms(prec ) = 0.55237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5640
2.3052 2.3052 0.9384 1.1356 1.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2950.09454439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44981947
PAW double counting = 5793.00137567 -5731.59166559
entropy T*S EENTRO = 0.02368655
eigenvalues EBANDS = -569.82566858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30396366 eV
energy without entropy = -90.32765022 energy(sigma->0) = -90.31185918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3632693E-02 (-0.7456815E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0387205 magnetization
Broyden mixing:
rms(total) = 0.12913E-01 rms(broyden)= 0.12910E-01
rms(prec ) = 0.32271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
2.6714 2.0114 1.0239 1.1776 1.2251 1.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2951.05942223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38461561
PAW double counting = 5732.92746488 -5671.48080073
entropy T*S EENTRO = 0.02374097
eigenvalues EBANDS = -568.83622805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30759636 eV
energy without entropy = -90.33133732 energy(sigma->0) = -90.31551001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2668076E-02 (-0.6317153E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0426094 magnetization
Broyden mixing:
rms(total) = 0.12808E-01 rms(broyden)= 0.12798E-01
rms(prec ) = 0.23629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
2.7416 2.6028 0.9765 1.1455 1.1455 1.0980 1.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2953.65961296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46147933
PAW double counting = 5734.43960153 -5672.98158914
entropy T*S EENTRO = 0.02364970
eigenvalues EBANDS = -566.32682609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31026443 eV
energy without entropy = -90.33391413 energy(sigma->0) = -90.31814767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2515434E-02 (-0.1604246E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0407687 magnetization
Broyden mixing:
rms(total) = 0.75151E-02 rms(broyden)= 0.75134E-02
rms(prec ) = 0.14846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7022
3.6501 2.4747 2.2078 0.9396 1.0870 1.0870 1.0856 1.0856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2954.82037585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46011109
PAW double counting = 5718.60157749 -5657.14231752
entropy T*S EENTRO = 0.02368262
eigenvalues EBANDS = -565.16849090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31277987 eV
energy without entropy = -90.33646248 energy(sigma->0) = -90.32067407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3433294E-02 (-0.1311220E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0394623 magnetization
Broyden mixing:
rms(total) = 0.52936E-02 rms(broyden)= 0.52911E-02
rms(prec ) = 0.86321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7595
4.6098 2.5536 2.3573 1.1366 1.1366 1.1643 0.9119 0.9825 0.9825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2956.38550957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49755359
PAW double counting = 5730.54561797 -5669.08685779
entropy T*S EENTRO = 0.02366807
eigenvalues EBANDS = -563.64371865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31621316 eV
energy without entropy = -90.33988123 energy(sigma->0) = -90.32410252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2613786E-02 (-0.3816950E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0387068 magnetization
Broyden mixing:
rms(total) = 0.42954E-02 rms(broyden)= 0.42944E-02
rms(prec ) = 0.63212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8552
5.6539 2.7391 2.3274 1.6919 1.0700 1.0700 1.0905 1.0905 0.9091 0.9091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2956.80959672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50326498
PAW double counting = 5731.90949527 -5670.45322551
entropy T*S EENTRO = 0.02362233
eigenvalues EBANDS = -563.22542050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31882695 eV
energy without entropy = -90.34244927 energy(sigma->0) = -90.32670105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1578346E-02 (-0.5728682E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0404022 magnetization
Broyden mixing:
rms(total) = 0.27554E-02 rms(broyden)= 0.27518E-02
rms(prec ) = 0.39275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8966
6.3440 3.0468 2.4991 1.9075 1.0126 1.0126 1.1154 1.1154 0.9755 0.9755
0.8577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2956.69637018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48645170
PAW double counting = 5726.35386872 -5664.89323374
entropy T*S EENTRO = 0.02357270
eigenvalues EBANDS = -563.32772771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32040529 eV
energy without entropy = -90.34397800 energy(sigma->0) = -90.32826286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.6980876E-03 (-0.9101138E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0406531 magnetization
Broyden mixing:
rms(total) = 0.27055E-02 rms(broyden)= 0.27052E-02
rms(prec ) = 0.34015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9120
6.7295 3.2890 2.5046 2.1640 1.0450 1.0450 1.2713 1.1222 1.1222 0.9001
0.8756 0.8756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2956.72670884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48515737
PAW double counting = 5727.44953862 -5665.98861424
entropy T*S EENTRO = 0.02359309
eigenvalues EBANDS = -563.29710258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32110338 eV
energy without entropy = -90.34469647 energy(sigma->0) = -90.32896774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2990701E-03 (-0.9919103E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0403001 magnetization
Broyden mixing:
rms(total) = 0.11789E-02 rms(broyden)= 0.11773E-02
rms(prec ) = 0.15306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9173
6.9715 3.6509 2.5974 2.0936 1.5703 1.0141 1.0141 1.0914 1.0914 0.9334
0.9334 0.9817 0.9817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2956.71822631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48469612
PAW double counting = 5729.11483854 -5667.65407706
entropy T*S EENTRO = 0.02360717
eigenvalues EBANDS = -563.30527412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32140245 eV
energy without entropy = -90.34500962 energy(sigma->0) = -90.32927151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1148060E-03 (-0.2292903E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0400095 magnetization
Broyden mixing:
rms(total) = 0.48058E-03 rms(broyden)= 0.47984E-03
rms(prec ) = 0.67775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9375
7.3256 3.9536 2.6698 2.4445 1.7352 1.0096 1.0096 1.0305 1.0305 0.9256
0.9344 0.9344 1.0604 1.0604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2956.75461220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48714872
PAW double counting = 5730.34577238 -5668.88576846
entropy T*S EENTRO = 0.02359416
eigenvalues EBANDS = -563.27068506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32151725 eV
energy without entropy = -90.34511141 energy(sigma->0) = -90.32938197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.8015140E-04 (-0.1098160E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0399338 magnetization
Broyden mixing:
rms(total) = 0.42392E-03 rms(broyden)= 0.42382E-03
rms(prec ) = 0.53926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9649
7.6528 4.3684 2.6605 2.5029 1.8720 0.9998 0.9998 1.0519 1.0519 1.2878
1.1081 1.1081 0.9310 0.9397 0.9397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2956.73415218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48622816
PAW double counting = 5730.11536533 -5668.65523163
entropy T*S EENTRO = 0.02359363
eigenvalues EBANDS = -563.29043393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32159741 eV
energy without entropy = -90.34519104 energy(sigma->0) = -90.32946195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2723901E-04 (-0.4139985E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0399338 magnetization
Broyden mixing:
rms(total) = 0.22685E-03 rms(broyden)= 0.22676E-03
rms(prec ) = 0.28487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0065
7.8990 4.6285 2.7714 2.7714 2.2165 1.7809 1.0168 1.0168 1.0615 1.0615
1.0710 1.0710 0.9101 0.9101 0.9588 0.9588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2956.72386572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48589086
PAW double counting = 5729.80713855 -5668.34705430
entropy T*S EENTRO = 0.02359046
eigenvalues EBANDS = -563.30035770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32162465 eV
energy without entropy = -90.34521510 energy(sigma->0) = -90.32948813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1162631E-04 (-0.2798111E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0399826 magnetization
Broyden mixing:
rms(total) = 0.13125E-03 rms(broyden)= 0.13114E-03
rms(prec ) = 0.17000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9700
7.8835 4.8633 2.8963 2.7250 2.2012 1.7885 1.0167 1.0167 1.0662 1.0662
1.1285 1.1285 0.9941 0.9941 0.9482 0.9482 0.8253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2956.71892577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48560972
PAW double counting = 5729.30025854 -5667.84017088
entropy T*S EENTRO = 0.02358958
eigenvalues EBANDS = -563.30503066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32163627 eV
energy without entropy = -90.34522585 energy(sigma->0) = -90.32949946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1076373E-05 (-0.6357186E-07)
number of electron 50.0000006 magnetization
augmentation part 2.0399826 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.09788201
-Hartree energ DENC = -2956.72193100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48575443
PAW double counting = 5729.29310169 -5667.83300760
entropy T*S EENTRO = 0.02359136
eigenvalues EBANDS = -563.30217943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32163735 eV
energy without entropy = -90.34522871 energy(sigma->0) = -90.32950114
--------------------------------------------------------------------------------------------------------
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 -79.6882 2 -79.7679 3 -79.5983 4 -79.5192 5 -93.1160
6 -93.1365 7 -92.8766 8 -92.9415 9 -39.6705 10 -39.6252
11 -39.6895 12 -39.6464 13 -39.3738 14 -39.5093 15 -40.0159
16 -39.8925 17 -39.9270 18 -43.8531
E-fermi : -5.7297 XC(G=0): -2.6270 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2190 2.00000
2 -23.9982 2.00000
3 -23.6764 2.00000
4 -23.3400 2.00000
5 -14.0443 2.00000
6 -13.4482 2.00000
7 -12.5059 2.00000
8 -11.4794 2.00000
9 -10.6026 2.00000
10 -9.8010 2.00000
11 -9.6917 2.00000
12 -9.2698 2.00000
13 -8.8473 2.00000
14 -8.8003 2.00000
15 -8.4831 2.00000
16 -7.9596 2.00000
17 -7.9399 2.00000
18 -7.7483 2.00000
19 -7.1915 2.00000
20 -6.9666 2.00000
21 -6.7122 2.00000
22 -6.6355 2.00000
23 -6.3659 2.00007
24 -6.0328 2.05389
25 -5.8772 1.94480
26 -0.1070 0.00000
27 0.0660 0.00000
28 0.4140 0.00000
29 0.6460 0.00000
30 0.8269 0.00000
31 1.3275 0.00000
32 1.3856 0.00000
33 1.4963 0.00000
34 1.5577 0.00000
35 1.7740 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2195 2.00000
2 -23.9986 2.00000
3 -23.6770 2.00000
4 -23.3404 2.00000
5 -14.0445 2.00000
6 -13.4486 2.00000
7 -12.5065 2.00000
8 -11.4794 2.00000
9 -10.6030 2.00000
10 -9.8010 2.00000
11 -9.6910 2.00000
12 -9.2712 2.00000
13 -8.8475 2.00000
14 -8.8028 2.00000
15 -8.4831 2.00000
16 -7.9589 2.00000
17 -7.9411 2.00000
18 -7.7473 2.00000
19 -7.1930 2.00000
20 -6.9681 2.00000
21 -6.7115 2.00000
22 -6.6399 2.00000
23 -6.3667 2.00006
24 -6.0318 2.05434
25 -5.8812 1.95671
26 -0.0445 0.00000
27 0.2904 0.00000
28 0.4030 0.00000
29 0.6034 0.00000
30 0.8815 0.00000
31 0.9515 0.00000
32 1.2675 0.00000
33 1.4508 0.00000
34 1.5201 0.00000
35 1.6648 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2195 2.00000
2 -23.9987 2.00000
3 -23.6769 2.00000
4 -23.3405 2.00000
5 -14.0438 2.00000
6 -13.4487 2.00000
7 -12.5080 2.00000
8 -11.4802 2.00000
9 -10.5984 2.00000
10 -9.7989 2.00000
11 -9.6999 2.00000
12 -9.2696 2.00000
13 -8.8463 2.00000
14 -8.7986 2.00000
15 -8.4860 2.00000
16 -7.9630 2.00000
17 -7.9403 2.00000
18 -7.7499 2.00000
19 -7.1916 2.00000
20 -6.9640 2.00000
21 -6.7158 2.00000
22 -6.6314 2.00000
23 -6.3698 2.00006
24 -6.0329 2.05384
25 -5.8744 1.93573
26 -0.0562 0.00000
27 0.1199 0.00000
28 0.5616 0.00000
29 0.5906 0.00000
30 0.7042 0.00000
31 1.0404 0.00000
32 1.3530 0.00000
33 1.4014 0.00000
34 1.5520 0.00000
35 1.7551 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2194 2.00000
2 -23.9987 2.00000
3 -23.6770 2.00000
4 -23.3404 2.00000
5 -14.0445 2.00000
6 -13.4485 2.00000
7 -12.5063 2.00000
8 -11.4800 2.00000
9 -10.6028 2.00000
10 -9.8016 2.00000
11 -9.6921 2.00000
12 -9.2702 2.00000
13 -8.8477 2.00000
14 -8.8007 2.00000
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18 -7.7489 2.00000
19 -7.1915 2.00000
20 -6.9677 2.00000
21 -6.7129 2.00000
22 -6.6360 2.00000
23 -6.3672 2.00006
24 -6.0332 2.05371
25 -5.8781 1.94741
26 -0.1036 0.00000
27 0.1194 0.00000
28 0.5686 0.00000
29 0.6394 0.00000
30 0.7433 0.00000
31 1.0967 0.00000
32 1.2906 0.00000
33 1.4914 0.00000
34 1.6570 0.00000
35 1.6744 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2194 2.00000
2 -23.9987 2.00000
3 -23.6771 2.00000
4 -23.3403 2.00000
5 -14.0437 2.00000
6 -13.4487 2.00000
7 -12.5082 2.00000
8 -11.4796 2.00000
9 -10.5984 2.00000
10 -9.7984 2.00000
11 -9.6988 2.00000
12 -9.2707 2.00000
13 -8.8460 2.00000
14 -8.8007 2.00000
15 -8.4856 2.00000
16 -7.9627 2.00000
17 -7.9397 2.00000
18 -7.7482 2.00000
19 -7.1925 2.00000
20 -6.9648 2.00000
21 -6.7144 2.00000
22 -6.6348 2.00000
23 -6.3701 2.00006
24 -6.0312 2.05463
25 -5.8771 1.94443
26 0.0212 0.00000
27 0.3170 0.00000
28 0.4529 0.00000
29 0.6784 0.00000
30 0.7471 0.00000
31 0.9481 0.00000
32 1.2609 0.00000
33 1.2902 0.00000
34 1.4430 0.00000
35 1.5328 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2194 2.00000
2 -23.9987 2.00000
3 -23.6769 2.00000
4 -23.3403 2.00000
5 -14.0438 2.00000
6 -13.4487 2.00000
7 -12.5080 2.00000
8 -11.4800 2.00000
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12 -9.2696 2.00000
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14 -8.7986 2.00000
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16 -7.9628 2.00000
17 -7.9401 2.00000
18 -7.7497 2.00000
19 -7.1908 2.00000
20 -6.9643 2.00000
21 -6.7159 2.00000
22 -6.6313 2.00000
23 -6.3702 2.00006
24 -6.0326 2.05399
25 -5.8743 1.93531
26 -0.0488 0.00000
27 0.1343 0.00000
28 0.5705 0.00000
29 0.7061 0.00000
30 0.8383 0.00000
31 1.0366 0.00000
32 1.1745 0.00000
33 1.3002 0.00000
34 1.4586 0.00000
35 1.5622 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2194 2.00000
2 -23.9986 2.00000
3 -23.6770 2.00000
4 -23.3404 2.00000
5 -14.0445 2.00000
6 -13.4485 2.00000
7 -12.5066 2.00000
8 -11.4794 2.00000
9 -10.6028 2.00000
10 -9.8011 2.00000
11 -9.6911 2.00000
12 -9.2714 2.00000
13 -8.8475 2.00000
14 -8.8028 2.00000
15 -8.4834 2.00000
16 -7.9587 2.00000
17 -7.9410 2.00000
18 -7.7471 2.00000
19 -7.1921 2.00000
20 -6.9685 2.00000
21 -6.7114 2.00000
22 -6.6397 2.00000
23 -6.3672 2.00006
24 -6.0311 2.05467
25 -5.8812 1.95693
26 -0.0418 0.00000
27 0.3036 0.00000
28 0.5001 0.00000
29 0.6983 0.00000
30 0.8655 0.00000
31 0.9788 0.00000
32 1.1240 0.00000
33 1.3347 0.00000
34 1.5147 0.00000
35 1.5959 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2190 2.00000
2 -23.9983 2.00000
3 -23.6766 2.00000
4 -23.3400 2.00000
5 -14.0436 2.00000
6 -13.4486 2.00000
7 -12.5080 2.00000
8 -11.4792 2.00000
9 -10.5980 2.00000
10 -9.7984 2.00000
11 -9.6984 2.00000
12 -9.2704 2.00000
13 -8.8456 2.00000
14 -8.8005 2.00000
15 -8.4853 2.00000
16 -7.9623 2.00000
17 -7.9391 2.00000
18 -7.7476 2.00000
19 -7.1911 2.00000
20 -6.9644 2.00000
21 -6.7138 2.00000
22 -6.6342 2.00000
23 -6.3701 2.00006
24 -6.0299 2.05520
25 -5.8770 1.94392
26 0.0327 0.00000
27 0.2972 0.00000
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31 1.0196 0.00000
32 1.1388 0.00000
33 1.2118 0.00000
34 1.3362 0.00000
35 1.6007 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
13.678 -16.760 -0.044 -0.025 0.007 0.055 0.032 -0.009
-16.760 20.565 0.056 0.032 -0.009 -0.070 -0.040 0.012
-0.044 0.056 -10.262 0.010 -0.051 12.678 -0.014 0.067
-0.025 0.032 0.010 -10.240 0.048 -0.014 12.649 -0.064
0.007 -0.009 -0.051 0.048 -10.345 0.067 -0.064 12.789
0.055 -0.070 12.678 -0.014 0.067 -15.582 0.018 -0.091
0.032 -0.040 -0.014 12.649 -0.064 0.018 -15.543 0.087
-0.009 0.012 0.067 -0.064 12.789 -0.091 0.087 -15.731
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.156 0.087 -0.026 0.063 0.035 -0.011
0.572 0.140 0.143 0.082 -0.024 0.029 0.016 -0.005
0.156 0.143 2.292 -0.024 0.103 0.297 -0.014 0.070
0.087 0.082 -0.024 2.267 -0.092 -0.014 0.271 -0.066
-0.026 -0.024 0.103 -0.092 2.459 0.070 -0.066 0.411
0.063 0.029 0.297 -0.014 0.070 0.043 -0.005 0.020
0.035 0.016 -0.014 0.271 -0.066 -0.005 0.038 -0.018
-0.011 -0.005 0.070 -0.066 0.411 0.020 -0.018 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 479.90925 1119.50989 -612.32332 -33.90423 -108.71101 -453.49080
Hartree 1188.75734 1505.37349 262.59758 -44.32362 -65.00667 -319.26773
E(xc) -204.27673 -203.40324 -204.59062 0.11817 -0.10582 -0.30546
Local -2255.02702 -3168.19198 -246.59893 86.28157 167.09043 761.41462
n-local 16.72333 16.04608 17.16816 0.68348 -1.38722 -0.10547
augment 7.63102 5.99071 8.02028 -0.63028 0.53677 0.45204
Kinetic 756.12049 714.83483 765.15283 -8.09976 7.77356 11.00588
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6292616 -2.3071718 -3.0409742 0.1253173 0.1900315 -0.2969219
in kB -4.2125433 -3.6964984 -4.8721798 0.2007806 0.3044642 -0.4757216
external PRESSURE = -4.2604072 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
-----------------------------------------------------------------------------------------------
-.559E+02 0.189E+03 0.821E+02 0.588E+02 -.207E+03 -.924E+02 -.304E+01 0.179E+02 0.104E+02 0.386E-05 -.391E-03 0.289E-04
-.818E+02 -.707E+02 -.645E+01 0.693E+02 0.701E+02 0.221E+02 0.126E+02 0.724E+00 -.158E+02 0.460E-03 0.178E-03 -.379E-03
0.844E+02 0.674E+02 -.150E+03 -.850E+02 -.707E+02 0.163E+03 0.551E+00 0.339E+01 -.126E+02 -.142E-03 -.217E-03 0.345E-03
0.165E+03 -.943E+02 0.104E+03 -.196E+03 0.768E+02 -.122E+03 0.303E+02 0.176E+02 0.173E+02 -.431E-04 -.477E-04 0.346E-03
0.906E+02 0.159E+03 -.787E+01 -.929E+02 -.161E+03 0.771E+01 0.227E+01 0.203E+01 0.615E-01 -.266E-03 -.861E-04 0.305E-03
-.166E+03 0.603E+02 0.554E+02 0.170E+03 -.607E+02 -.563E+02 -.307E+01 0.420E+00 0.834E+00 0.363E-03 -.220E-03 -.592E-04
0.528E+02 -.777E+02 -.148E+03 -.532E+02 0.809E+02 0.151E+03 0.384E+00 -.338E+01 -.249E+01 -.224E-04 -.106E-03 0.233E-03
-.544E+02 -.146E+03 0.623E+02 0.545E+02 0.149E+03 -.632E+02 -.250E+00 -.270E+01 0.102E+01 0.217E-04 0.420E-03 -.126E-03
0.480E+01 0.412E+02 -.316E+02 -.460E+01 -.434E+02 0.336E+02 -.223E+00 0.232E+01 -.210E+01 -.166E-04 -.332E-04 0.374E-04
0.382E+02 0.235E+02 0.313E+02 -.404E+02 -.241E+02 -.334E+02 0.218E+01 0.491E+00 0.221E+01 0.174E-04 -.167E-04 0.343E-04
-.272E+02 0.110E+02 0.469E+02 0.282E+02 -.114E+02 -.498E+02 -.101E+01 0.243E+00 0.299E+01 0.268E-04 -.149E-04 -.320E-04
-.437E+02 0.153E+02 -.247E+02 0.460E+02 -.159E+02 0.268E+02 -.227E+01 0.613E+00 -.212E+01 0.300E-04 0.346E-05 0.119E-04
0.377E+02 -.834E+01 -.388E+02 -.402E+02 0.840E+01 0.407E+02 0.253E+01 -.763E-01 -.194E+01 0.106E-04 -.262E-05 0.349E-04
-.211E+02 -.295E+02 -.401E+02 0.235E+02 0.310E+02 0.414E+02 -.245E+01 -.153E+01 -.122E+01 -.255E-04 0.293E-04 0.576E-04
0.501E+01 -.388E+02 -.141E+02 -.683E+01 0.405E+02 0.158E+02 0.189E+01 -.146E+01 -.188E+01 -.339E-05 0.774E-04 0.908E-05
0.176E+01 -.179E+02 0.445E+02 -.262E+01 0.181E+02 -.475E+02 0.825E+00 -.325E+00 0.299E+01 -.226E-05 0.449E-04 -.277E-04
-.371E+02 -.251E+02 0.189E+01 0.400E+02 0.262E+02 -.149E+01 -.293E+01 -.112E+01 -.326E+00 -.365E-04 0.625E-05 -.114E-04
-.269E+02 -.865E+02 0.337E+02 0.314E+02 0.931E+02 -.361E+02 -.443E+01 -.661E+01 0.232E+01 0.398E-04 0.548E-04 0.223E-04
-----------------------------------------------------------------------------------------------
-.338E+02 -.285E+02 0.347E+00 0.284E-13 -.426E-13 -.142E-13 0.338E+02 0.285E+02 -.347E+00 0.415E-03 -.321E-03 0.830E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73865 2.38279 4.87030 -0.115064 -0.029446 0.068619
5.45539 4.96359 4.90302 0.123328 0.057980 -0.119052
2.90765 3.62362 6.44899 -0.053266 0.104988 0.100548
2.09461 5.90290 5.19718 -0.051921 -0.010730 0.027852
3.28748 2.25815 5.64524 0.010548 -0.028504 -0.101309
5.97826 3.42780 4.64526 0.147059 -0.014816 -0.025196
2.52284 5.21102 6.63899 -0.072028 -0.135977 0.156408
5.57254 6.52225 4.38193 -0.121871 -0.047026 0.106154
3.39083 1.14570 6.63974 -0.030801 0.084586 -0.111043
2.24993 2.00822 4.60114 0.038725 -0.081695 0.070222
6.45583 3.31396 3.23880 0.015097 -0.081365 0.016623
7.04990 3.13496 5.63826 0.003230 -0.033119 -0.053855
1.34409 5.24466 7.54234 -0.003369 -0.011271 0.001441
3.68662 5.94393 7.21437 -0.017337 -0.047699 0.032278
4.60828 7.24713 5.26285 0.079835 0.250095 -0.106633
5.17266 6.67226 2.95325 -0.036750 -0.050384 -0.026215
6.95453 7.05004 4.54152 0.033173 0.038501 0.074818
2.63078 6.67221 4.94741 0.051413 0.035882 -0.111658
-----------------------------------------------------------------------------------
total drift: 0.001066 -0.004215 0.000946
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3216373479 eV
energy without entropy= -90.3452287102 energy(sigma->0) = -90.32950114
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.214
2 1.236 2.973 0.005 4.214
3 1.232 2.985 0.004 4.222
4 1.246 2.944 0.011 4.201
5 0.671 0.953 0.309 1.933
6 0.673 0.961 0.309 1.943
7 0.673 0.960 0.299 1.933
8 0.688 0.981 0.204 1.873
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 161.803
User time (sec): 160.951
System time (sec): 0.852
Elapsed time (sec): 162.173
Maximum memory used (kb): 891956.
Average memory used (kb): N/A
Minor page faults: 168242
Major page faults: 0
Voluntary context switches: 4430