./iterations/neb0_image01_iter126_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 02:21:29
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 0.467 0.245 0.474- 5 1.64 6 1.64
2 0.554 0.476 0.363- 6 1.64 8 1.65
3 0.330 0.379 0.662- 5 1.64 7 1.64
4 0.268 0.644 0.624- 18 0.97 7 1.65
5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.429- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.514 0.726- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.532 0.639 0.370- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.321 0.126 0.643- 5 1.49
10 0.213 0.260 0.467- 5 1.49
11 0.670 0.254 0.326- 6 1.48
12 0.683 0.359 0.549- 6 1.49
13 0.117 0.492 0.748- 7 1.48
14 0.336 0.543 0.852- 7 1.49
15 0.391 0.673 0.337- 8 1.49
16 0.624 0.705 0.274- 8 1.49
17 0.563 0.689 0.509- 8 1.50
18 0.351 0.693 0.614- 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)
0.467103750 0.245197260 0.474264740
0.553878400 0.475762570 0.363173510
0.330001470 0.379296730 0.662036550
0.267749900 0.643791480 0.623570350
0.328101420 0.249938580 0.561270360
0.598702130 0.332791790 0.429486270
0.261782330 0.514430230 0.726284940
0.532426470 0.638776270 0.370426630
0.321057010 0.125958670 0.642970960
0.212859260 0.259694500 0.467462670
0.670102430 0.253845920 0.326100950
0.683408650 0.358894530 0.549356450
0.116884950 0.491571620 0.748295160
0.336025750 0.542536120 0.852171660
0.391375350 0.673122120 0.337421630
0.624301310 0.704926100 0.273769970
0.563287780 0.688751510 0.508521310
0.351037740 0.693231950 0.614473880
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)
0.46710375 0.24519726 0.47426474
0.55387840 0.47576257 0.36317351
0.33000147 0.37929673 0.66203655
0.26774990 0.64379148 0.62357035
0.32810142 0.24993858 0.56127036
0.59870213 0.33279179 0.42948627
0.26178233 0.51443023 0.72628494
0.53242647 0.63877627 0.37042663
0.32105701 0.12595867 0.64297096
0.21285926 0.25969450 0.46746267
0.67010243 0.25384592 0.32610095
0.68340865 0.35889453 0.54935645
0.11688495 0.49157162 0.74829516
0.33602575 0.54253612 0.85217166
0.39137535 0.67312212 0.33742163
0.62430131 0.70492610 0.27376997
0.56328778 0.68875151 0.50852131
0.35103774 0.69323195 0.61447388
position of ions in cartesian coordinates (Angst):
4.67103750 2.45197260 4.74264740
5.53878400 4.75762570 3.63173510
3.30001470 3.79296730 6.62036550
2.67749900 6.43791480 6.23570350
3.28101420 2.49938580 5.61270360
5.98702130 3.32791790 4.29486270
2.61782330 5.14430230 7.26284940
5.32426470 6.38776270 3.70426630
3.21057010 1.25958670 6.42970960
2.12859260 2.59694500 4.67462670
6.70102430 2.53845920 3.26100950
6.83408650 3.58894530 5.49356450
1.16884950 4.91571620 7.48295160
3.36025750 5.42536120 8.52171660
3.91375350 6.73122120 3.37421630
6.24301310 7.04926100 2.73769970
5.63287780 6.88751510 5.08521310
3.51037740 6.93231950 6.14473880
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4055 (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) : 0.3663338E+03 (-0.1429878E+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 = 863.05420882
-Hartree energ DENC = -2657.42584984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87282815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00438942
eigenvalues EBANDS = -271.88784174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.33377396 eV
energy without entropy = 366.33816338 energy(sigma->0) = 366.33523710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3629849E+03 (-0.3497775E+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 = 863.05420882
-Hartree energ DENC = -2657.42584984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87282815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00297316
eigenvalues EBANDS = -634.88014928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.34882900 eV
energy without entropy = 3.34585584 energy(sigma->0) = 3.34783795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9905558E+02 (-0.9871166E+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 = 863.05420882
-Hartree energ DENC = -2657.42584984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87282815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02065545
eigenvalues EBANDS = -733.95341000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70674943 eV
energy without entropy = -95.72740488 energy(sigma->0) = -95.71363458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4509628E+01 (-0.4499815E+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 = 863.05420882
-Hartree energ DENC = -2657.42584984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87282815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02711617
eigenvalues EBANDS = -738.46949867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21637738 eV
energy without entropy = -100.24349355 energy(sigma->0) = -100.22541610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9009283E-01 (-0.9004404E-01)
number of electron 49.9999945 magnetization
augmentation part 2.6723557 magnetization
Broyden mixing:
rms(total) = 0.22236E+01 rms(broyden)= 0.22226E+01
rms(prec ) = 0.27334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2657.42584984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87282815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02666807
eigenvalues EBANDS = -738.55914340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30647021 eV
energy without entropy = -100.33313828 energy(sigma->0) = -100.31535957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8621345E+01 (-0.3109957E+01)
number of electron 49.9999953 magnetization
augmentation part 2.1087284 magnetization
Broyden mixing:
rms(total) = 0.11676E+01 rms(broyden)= 0.11672E+01
rms(prec ) = 0.13003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2760.36622594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63813404
PAW double counting = 3107.68028842 -3046.09550726
entropy T*S EENTRO = 0.01890354
eigenvalues EBANDS = -632.25007802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68512521 eV
energy without entropy = -91.70402875 energy(sigma->0) = -91.69142639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8099568E+00 (-0.1823854E+00)
number of electron 49.9999954 magnetization
augmentation part 2.0226828 magnetization
Broyden mixing:
rms(total) = 0.48407E+00 rms(broyden)= 0.48400E+00
rms(prec ) = 0.58975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
1.1380 1.3918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2786.43157170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72268229
PAW double counting = 4732.38227491 -4670.90786927
entropy T*S EENTRO = 0.01726763
eigenvalues EBANDS = -607.34731224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87516837 eV
energy without entropy = -90.89243600 energy(sigma->0) = -90.88092425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3793018E+00 (-0.5585134E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0457234 magnetization
Broyden mixing:
rms(total) = 0.16699E+00 rms(broyden)= 0.16698E+00
rms(prec ) = 0.22680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2068 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2801.43362487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96749210
PAW double counting = 5453.67403906 -5392.20271929
entropy T*S EENTRO = 0.01661912
eigenvalues EBANDS = -593.20703267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49586654 eV
energy without entropy = -90.51248566 energy(sigma->0) = -90.50140625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8338552E-01 (-0.1356114E-01)
number of electron 49.9999953 magnetization
augmentation part 2.0489051 magnetization
Broyden mixing:
rms(total) = 0.42611E-01 rms(broyden)= 0.42588E-01
rms(prec ) = 0.84245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
2.3712 1.1083 1.1083 1.4925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2817.36462838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99540693
PAW double counting = 5762.68222034 -5701.26711118
entropy T*S EENTRO = 0.01628567
eigenvalues EBANDS = -578.16401442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41248102 eV
energy without entropy = -90.42876669 energy(sigma->0) = -90.41790958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5082729E-02 (-0.4502324E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0380200 magnetization
Broyden mixing:
rms(total) = 0.31409E-01 rms(broyden)= 0.31396E-01
rms(prec ) = 0.53368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5458
2.2888 2.2888 0.9129 1.1192 1.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2826.00563993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35926934
PAW double counting = 5798.34053236 -5736.93948863
entropy T*S EENTRO = 0.01603209
eigenvalues EBANDS = -569.86746354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40739829 eV
energy without entropy = -90.42343038 energy(sigma->0) = -90.41274232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3913253E-02 (-0.6502209E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0402356 magnetization
Broyden mixing:
rms(total) = 0.13772E-01 rms(broyden)= 0.13771E-01
rms(prec ) = 0.31945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
2.6786 1.9517 1.0311 1.1733 1.2355 1.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2827.03550843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31254500
PAW double counting = 5746.56902015 -5685.13542614
entropy T*S EENTRO = 0.01587086
eigenvalues EBANDS = -568.82717300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41131155 eV
energy without entropy = -90.42718240 energy(sigma->0) = -90.41660183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3588120E-02 (-0.6880175E-03)
number of electron 49.9999953 magnetization
augmentation part 2.0447197 magnetization
Broyden mixing:
rms(total) = 0.12795E-01 rms(broyden)= 0.12784E-01
rms(prec ) = 0.22758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
2.6656 2.5583 0.9508 1.1250 1.1250 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2829.40800922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38137113
PAW double counting = 5744.03946000 -5682.59268439
entropy T*S EENTRO = 0.01568102
eigenvalues EBANDS = -566.54007822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41489967 eV
energy without entropy = -90.43058069 energy(sigma->0) = -90.42012668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2633718E-02 (-0.1475256E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0434134 magnetization
Broyden mixing:
rms(total) = 0.73752E-02 rms(broyden)= 0.73740E-02
rms(prec ) = 0.14380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
3.3564 2.5188 2.0686 0.9317 1.0916 1.0916 1.0923 1.0923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2830.29245021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37040038
PAW double counting = 5726.11847598 -5664.66987357
entropy T*S EENTRO = 0.01569427
eigenvalues EBANDS = -565.64914025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41753339 eV
energy without entropy = -90.43322766 energy(sigma->0) = -90.42276481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2961796E-02 (-0.1335329E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0420671 magnetization
Broyden mixing:
rms(total) = 0.57420E-02 rms(broyden)= 0.57387E-02
rms(prec ) = 0.91013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7195
4.4041 2.4902 2.3533 1.1423 1.1423 1.0644 0.8999 0.9894 0.9894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2831.70706748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40444968
PAW double counting = 5735.70128157 -5674.25339065
entropy T*S EENTRO = 0.01563182
eigenvalues EBANDS = -564.27076013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42049518 eV
energy without entropy = -90.43612700 energy(sigma->0) = -90.42570579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2003479E-02 (-0.3663258E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0410065 magnetization
Broyden mixing:
rms(total) = 0.45144E-02 rms(broyden)= 0.45132E-02
rms(prec ) = 0.66354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7777
5.1588 2.6579 2.3655 1.4446 1.0774 1.0774 1.0732 1.0732 0.9244 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2832.21968397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41791714
PAW double counting = 5740.22702592 -5678.78206794
entropy T*S EENTRO = 0.01557413
eigenvalues EBANDS = -563.77062395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42249866 eV
energy without entropy = -90.43807279 energy(sigma->0) = -90.42769004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1385527E-02 (-0.7669808E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0429116 magnetization
Broyden mixing:
rms(total) = 0.35088E-02 rms(broyden)= 0.35045E-02
rms(prec ) = 0.48697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8851
5.9821 3.0561 2.6068 1.8181 1.0255 1.0255 1.1462 1.1462 1.1127 0.9501
0.8665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2832.16079094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40402179
PAW double counting = 5734.90326524 -5673.45383449
entropy T*S EENTRO = 0.01554832
eigenvalues EBANDS = -563.82145411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42388419 eV
energy without entropy = -90.43943251 energy(sigma->0) = -90.42906696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.7611827E-03 (-0.1535829E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0429218 magnetization
Broyden mixing:
rms(total) = 0.22233E-02 rms(broyden)= 0.22229E-02
rms(prec ) = 0.28232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8699
6.5064 3.0942 2.4768 2.1439 1.0248 1.0248 1.1382 1.1382 0.9931 0.9931
1.0294 0.8753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2832.21682042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40315907
PAW double counting = 5736.78517428 -5675.33591581
entropy T*S EENTRO = 0.01556813
eigenvalues EBANDS = -563.76517063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42464537 eV
energy without entropy = -90.44021350 energy(sigma->0) = -90.42983475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1977939E-03 (-0.6172675E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0427773 magnetization
Broyden mixing:
rms(total) = 0.11563E-02 rms(broyden)= 0.11556E-02
rms(prec ) = 0.15343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9383
6.8124 3.3850 2.5193 2.5193 1.6878 1.0406 1.0406 1.1635 1.1635 1.0480
1.0480 0.8852 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2832.17207961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40033171
PAW double counting = 5736.52924445 -5675.07967934
entropy T*S EENTRO = 0.01556369
eigenvalues EBANDS = -563.80758409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42484316 eV
energy without entropy = -90.44040685 energy(sigma->0) = -90.43003106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2005385E-03 (-0.5141337E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0422682 magnetization
Broyden mixing:
rms(total) = 0.63890E-03 rms(broyden)= 0.63794E-03
rms(prec ) = 0.83445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9337
7.2606 4.0664 2.6509 2.2902 1.7012 1.0202 1.0202 1.1109 1.1109 1.0847
1.0847 0.9704 0.8501 0.8501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2832.19985554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40243432
PAW double counting = 5738.69568517 -5677.24681645
entropy T*S EENTRO = 0.01555572
eigenvalues EBANDS = -563.78140693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42504370 eV
energy without entropy = -90.44059942 energy(sigma->0) = -90.43022894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1850504E-04 (-0.3778160E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0422634 magnetization
Broyden mixing:
rms(total) = 0.62287E-03 rms(broyden)= 0.62278E-03
rms(prec ) = 0.77383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9251
7.4398 4.0758 2.5992 2.0894 2.0894 1.0692 1.0692 1.1842 1.1842 1.1860
1.1860 1.0008 0.9215 0.9215 0.8595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2832.19776442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40232655
PAW double counting = 5738.62080610 -5677.17196375
entropy T*S EENTRO = 0.01555971
eigenvalues EBANDS = -563.78338642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42506221 eV
energy without entropy = -90.44062192 energy(sigma->0) = -90.43024878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.3701752E-04 (-0.6759600E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0423276 magnetization
Broyden mixing:
rms(total) = 0.46050E-03 rms(broyden)= 0.46036E-03
rms(prec ) = 0.58664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9713
7.6818 4.6249 2.7387 2.7387 2.1579 1.4929 1.0298 1.0298 1.1143 1.1143
1.1140 1.1140 0.9254 0.9254 0.8894 0.8486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2832.19255278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40233676
PAW double counting = 5737.74549173 -5676.29672786
entropy T*S EENTRO = 0.01556355
eigenvalues EBANDS = -563.78857063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42509923 eV
energy without entropy = -90.44066277 energy(sigma->0) = -90.43028707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1492224E-04 (-0.3630120E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0423741 magnetization
Broyden mixing:
rms(total) = 0.23899E-03 rms(broyden)= 0.23889E-03
rms(prec ) = 0.30017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9258
7.7468 4.6784 2.7441 2.7441 2.1106 1.7228 1.0541 1.0541 1.0707 1.0707
1.1127 1.1127 0.9795 0.9795 0.8922 0.8922 0.7739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2832.18218419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40180199
PAW double counting = 5737.27947998 -5675.83062070
entropy T*S EENTRO = 0.01555939
eigenvalues EBANDS = -563.79851063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42511415 eV
energy without entropy = -90.44067354 energy(sigma->0) = -90.43030061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1921817E-05 (-0.2967440E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0423741 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.05420882
-Hartree energ DENC = -2832.17808420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40150583
PAW double counting = 5737.29607948 -5675.84712548
entropy T*S EENTRO = 0.01555627
eigenvalues EBANDS = -563.80240799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42511607 eV
energy without entropy = -90.44067234 energy(sigma->0) = -90.43030149
--------------------------------------------------------------------------------------------------------
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 -79.6644 2 -79.7342 3 -79.6760 4 -79.6221 5 -93.1046
6 -93.1111 7 -92.9740 8 -92.8673 9 -39.6477 10 -39.6344
11 -39.6587 12 -39.6323 13 -39.6174 14 -39.6128 15 -39.7752
16 -39.7902 17 -39.9022 18 -43.8988
E-fermi : -5.7899 XC(G=0): -2.6532 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2089 2.00000
2 -24.0107 2.00000
3 -23.6826 2.00000
4 -23.3450 2.00000
5 -14.0966 2.00000
6 -13.4501 2.00000
7 -12.6213 2.00000
8 -11.5953 2.00000
9 -10.5840 2.00000
10 -9.7650 2.00000
11 -9.4540 2.00000
12 -9.3033 2.00000
13 -9.0143 2.00000
14 -8.6150 2.00000
15 -8.4602 2.00000
16 -8.2161 2.00000
17 -7.9119 2.00000
18 -7.7243 2.00000
19 -7.1182 2.00000
20 -6.9353 2.00000
21 -6.7082 2.00000
22 -6.5640 2.00000
23 -6.3447 2.00062
24 -6.2079 2.01183
25 -5.9535 1.98912
26 -0.0019 0.00000
27 0.0229 0.00000
28 0.5506 0.00000
29 0.6383 0.00000
30 0.7269 0.00000
31 1.1289 0.00000
32 1.3750 0.00000
33 1.5055 0.00000
34 1.6335 0.00000
35 1.6789 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2094 2.00000
2 -24.0113 2.00000
3 -23.6830 2.00000
4 -23.3455 2.00000
5 -14.0969 2.00000
6 -13.4503 2.00000
7 -12.6218 2.00000
8 -11.5957 2.00000
9 -10.5836 2.00000
10 -9.7648 2.00000
11 -9.4564 2.00000
12 -9.3039 2.00000
13 -9.0142 2.00000
14 -8.6154 2.00000
15 -8.4601 2.00000
16 -8.2160 2.00000
17 -7.9131 2.00000
18 -7.7249 2.00000
19 -7.1207 2.00000
20 -6.9369 2.00000
21 -6.7089 2.00000
22 -6.5649 2.00000
23 -6.3471 2.00059
24 -6.2032 2.01282
25 -5.9578 1.99907
26 0.0157 0.00000
27 0.1410 0.00000
28 0.5706 0.00000
29 0.6681 0.00000
30 0.7720 0.00000
31 0.9365 0.00000
32 1.2751 0.00000
33 1.4359 0.00000
34 1.6432 0.00000
35 1.6955 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2094 2.00000
2 -24.0112 2.00000
3 -23.6830 2.00000
4 -23.3455 2.00000
5 -14.0965 2.00000
6 -13.4501 2.00000
7 -12.6231 2.00000
8 -11.5960 2.00000
9 -10.5816 2.00000
10 -9.7654 2.00000
11 -9.4544 2.00000
12 -9.3053 2.00000
13 -9.0140 2.00000
14 -8.6141 2.00000
15 -8.4642 2.00000
16 -8.2181 2.00000
17 -7.9155 2.00000
18 -7.7242 2.00000
19 -7.1172 2.00000
20 -6.9369 2.00000
21 -6.7098 2.00000
22 -6.5655 2.00000
23 -6.3416 2.00067
24 -6.2086 2.01167
25 -5.9481 1.97544
26 0.0172 0.00000
27 0.0336 0.00000
28 0.5062 0.00000
29 0.6653 0.00000
30 0.9433 0.00000
31 0.9807 0.00000
32 1.1157 0.00000
33 1.4628 0.00000
34 1.5617 0.00000
35 1.7185 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2095 2.00000
2 -24.0112 2.00000
3 -23.6830 2.00000
4 -23.3454 2.00000
5 -14.0970 2.00000
6 -13.4501 2.00000
7 -12.6218 2.00000
8 -11.5961 2.00000
9 -10.5838 2.00000
10 -9.7657 2.00000
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12 -9.3042 2.00000
13 -9.0134 2.00000
14 -8.6143 2.00000
15 -8.4607 2.00000
16 -8.2174 2.00000
17 -7.9130 2.00000
18 -7.7250 2.00000
19 -7.1198 2.00000
20 -6.9340 2.00000
21 -6.7088 2.00000
22 -6.5644 2.00000
23 -6.3469 2.00059
24 -6.2091 2.01158
25 -5.9546 1.99161
26 0.0147 0.00000
27 0.1534 0.00000
28 0.4756 0.00000
29 0.6917 0.00000
30 0.7714 0.00000
31 1.0097 0.00000
32 1.2189 0.00000
33 1.4182 0.00000
34 1.5823 0.00000
35 1.7021 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2095 2.00000
2 -24.0112 2.00000
3 -23.6830 2.00000
4 -23.3454 2.00000
5 -14.0965 2.00000
6 -13.4501 2.00000
7 -12.6232 2.00000
8 -11.5957 2.00000
9 -10.5810 2.00000
10 -9.7648 2.00000
11 -9.4563 2.00000
12 -9.3054 2.00000
13 -9.0134 2.00000
14 -8.6140 2.00000
15 -8.4638 2.00000
16 -8.2173 2.00000
17 -7.9159 2.00000
18 -7.7241 2.00000
19 -7.1192 2.00000
20 -6.9376 2.00000
21 -6.7095 2.00000
22 -6.5658 2.00000
23 -6.3433 2.00065
24 -6.2030 2.01285
25 -5.9517 1.98472
26 0.0273 0.00000
27 0.1193 0.00000
28 0.5899 0.00000
29 0.7182 0.00000
30 0.8445 0.00000
31 1.0217 0.00000
32 1.2007 0.00000
33 1.2904 0.00000
34 1.5223 0.00000
35 1.5562 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2094 2.00000
2 -24.0111 2.00000
3 -23.6830 2.00000
4 -23.3456 2.00000
5 -14.0966 2.00000
6 -13.4498 2.00000
7 -12.6233 2.00000
8 -11.5961 2.00000
9 -10.5812 2.00000
10 -9.7657 2.00000
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12 -9.3057 2.00000
13 -9.0127 2.00000
14 -8.6129 2.00000
15 -8.4644 2.00000
16 -8.2188 2.00000
17 -7.9159 2.00000
18 -7.7244 2.00000
19 -7.1180 2.00000
20 -6.9348 2.00000
21 -6.7096 2.00000
22 -6.5652 2.00000
23 -6.3431 2.00065
24 -6.2090 2.01160
25 -5.9479 1.97492
26 0.0637 0.00000
27 0.1017 0.00000
28 0.5088 0.00000
29 0.7015 0.00000
30 0.8230 0.00000
31 1.0272 0.00000
32 1.1390 0.00000
33 1.3252 0.00000
34 1.4834 0.00000
35 1.7430 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2093 2.00000
2 -24.0112 2.00000
3 -23.6829 2.00000
4 -23.3456 2.00000
5 -14.0969 2.00000
6 -13.4501 2.00000
7 -12.6220 2.00000
8 -11.5958 2.00000
9 -10.5831 2.00000
10 -9.7650 2.00000
11 -9.4572 2.00000
12 -9.3044 2.00000
13 -9.0129 2.00000
14 -8.6141 2.00000
15 -8.4602 2.00000
16 -8.2166 2.00000
17 -7.9136 2.00000
18 -7.7250 2.00000
19 -7.1217 2.00000
20 -6.9348 2.00000
21 -6.7084 2.00000
22 -6.5648 2.00000
23 -6.3486 2.00056
24 -6.2035 2.01275
25 -5.9578 1.99914
26 0.0264 0.00000
27 0.2400 0.00000
28 0.6115 0.00000
29 0.6774 0.00000
30 0.8244 0.00000
31 0.9774 0.00000
32 1.1987 0.00000
33 1.2812 0.00000
34 1.4285 0.00000
35 1.5670 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2090 2.00000
2 -24.0108 2.00000
3 -23.6826 2.00000
4 -23.3451 2.00000
5 -14.0964 2.00000
6 -13.4496 2.00000
7 -12.6231 2.00000
8 -11.5955 2.00000
9 -10.5803 2.00000
10 -9.7648 2.00000
11 -9.4568 2.00000
12 -9.3056 2.00000
13 -9.0117 2.00000
14 -8.6122 2.00000
15 -8.4635 2.00000
16 -8.2176 2.00000
17 -7.9160 2.00000
18 -7.7238 2.00000
19 -7.1194 2.00000
20 -6.9349 2.00000
21 -6.7087 2.00000
22 -6.5653 2.00000
23 -6.3442 2.00063
24 -6.2029 2.01289
25 -5.9510 1.98304
26 0.0695 0.00000
27 0.1782 0.00000
28 0.5856 0.00000
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30 0.9440 0.00000
31 1.1001 0.00000
32 1.1585 0.00000
33 1.3008 0.00000
34 1.4792 0.00000
35 1.5526 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
13.675 -16.756 -0.044 -0.021 0.004 0.055 0.026 -0.005
-16.756 20.560 0.056 0.026 -0.005 -0.070 -0.033 0.007
-0.044 0.056 -10.243 0.012 -0.037 12.653 -0.016 0.049
-0.021 0.026 0.012 -10.246 0.061 -0.016 12.657 -0.082
0.004 -0.005 -0.037 0.061 -10.341 0.049 -0.082 12.783
0.055 -0.070 12.653 -0.016 0.049 -15.547 0.022 -0.066
0.026 -0.033 -0.016 12.657 -0.082 0.022 -15.553 0.110
-0.005 0.007 0.049 -0.082 12.783 -0.066 0.110 -15.723
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.153 0.071 -0.014 0.062 0.029 -0.006
0.574 0.140 0.142 0.066 -0.013 0.028 0.013 -0.002
0.153 0.142 2.269 -0.023 0.073 0.280 -0.016 0.050
0.071 0.066 -0.023 2.290 -0.123 -0.016 0.287 -0.085
-0.014 -0.013 0.073 -0.123 2.464 0.050 -0.085 0.414
0.062 0.028 0.280 -0.016 0.050 0.039 -0.005 0.014
0.029 0.013 -0.016 0.287 -0.085 -0.005 0.042 -0.024
-0.006 -0.002 0.050 -0.085 0.414 0.014 -0.024 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 5.95351 956.38773 -99.28907 -59.92663 -39.63578 -589.03377
Hartree 735.42262 1384.74622 712.02768 -58.93925 -19.16227 -424.98462
E(xc) -204.15717 -203.52232 -204.46877 0.06581 -0.03167 -0.32182
Local -1316.78702 -2895.25327 -1209.09950 126.34433 55.96456 1000.91998
n-local 17.16878 16.44078 16.03271 0.38434 -0.62331 -0.22814
augment 6.94194 6.54692 8.27225 -0.57828 0.23841 0.50975
Kinetic 745.03353 724.10625 766.11813 -7.29479 3.23054 12.91802
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8907490 -3.0146310 -2.8735143 0.0555221 -0.0195089 -0.2206089
in kB -4.6314925 -4.8299734 -4.6038794 0.0889563 -0.0312567 -0.3534546
external PRESSURE = -4.6884484 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
-----------------------------------------------------------------------------------------------
-.312E+02 0.181E+03 0.601E+02 0.329E+02 -.198E+03 -.685E+02 -.165E+01 0.179E+02 0.839E+01 -.192E-03 -.151E-03 0.372E-03
-.583E+02 -.417E+02 0.136E+03 0.538E+02 0.374E+02 -.151E+03 0.445E+01 0.444E+01 0.149E+02 0.346E-03 0.243E-03 0.340E-05
0.134E+02 0.486E+02 -.125E+03 0.145E+00 -.494E+02 0.133E+03 -.135E+02 0.831E+00 -.775E+01 -.469E-03 -.328E-03 0.474E-04
0.109E+03 -.158E+03 0.222E+02 -.143E+03 0.164E+03 -.385E+02 0.338E+02 -.518E+01 0.163E+02 -.690E-03 0.587E-03 0.260E-03
0.115E+03 0.133E+03 -.813E+00 -.118E+03 -.135E+03 0.553E+00 0.272E+01 0.216E+01 0.277E+00 -.535E-03 -.430E-03 0.255E-03
-.161E+03 0.644E+02 0.177E+02 0.164E+03 -.654E+02 -.170E+02 -.357E+01 0.980E+00 -.638E+00 0.725E-03 -.782E-03 0.406E-03
0.791E+02 -.259E+02 -.146E+03 -.807E+02 0.272E+02 0.149E+03 0.162E+01 -.129E+01 -.287E+01 -.316E-03 0.720E-03 -.143E-04
-.195E+02 -.144E+03 0.428E+02 0.190E+02 0.147E+03 -.429E+02 0.575E+00 -.344E+01 0.129E+00 -.166E-03 0.129E-02 0.366E-04
0.112E+02 0.430E+02 -.249E+02 -.114E+02 -.457E+02 0.266E+02 0.152E+00 0.265E+01 -.176E+01 -.628E-04 -.575E-04 0.253E-04
0.442E+02 0.127E+02 0.283E+02 -.466E+02 -.125E+02 -.303E+02 0.244E+01 -.202E+00 0.200E+01 -.242E-04 -.470E-04 0.878E-04
-.332E+02 0.280E+02 0.324E+02 0.348E+02 -.297E+02 -.346E+02 -.154E+01 0.171E+01 0.225E+01 0.587E-04 -.815E-04 -.183E-04
-.418E+02 0.919E+00 -.315E+02 0.436E+02 -.371E+00 0.341E+02 -.179E+01 -.539E+00 -.253E+01 0.685E-04 -.269E-04 0.601E-04
0.480E+02 0.296E+01 -.203E+02 -.512E+02 -.345E+01 0.208E+02 0.314E+01 0.471E+00 -.475E+00 -.270E-06 0.359E-04 0.177E-04
-.122E+02 -.117E+02 -.465E+02 0.138E+02 0.123E+02 0.492E+02 -.157E+01 -.586E+00 -.268E+01 -.325E-04 0.553E-04 0.292E-04
0.298E+02 -.234E+02 0.229E+02 -.328E+02 0.241E+02 -.236E+02 0.300E+01 -.722E+00 0.694E+00 0.313E-04 0.854E-04 0.969E-05
-.251E+02 -.268E+02 0.279E+02 0.271E+02 0.282E+02 -.300E+02 -.193E+01 -.140E+01 0.204E+01 -.324E-04 0.765E-04 -.768E-05
-.205E+02 -.288E+02 -.246E+02 0.212E+02 0.298E+02 0.273E+02 -.691E+00 -.101E+01 -.273E+01 -.342E-04 0.814E-04 0.700E-05
-.661E+02 -.659E+02 0.294E+01 0.730E+02 0.702E+02 -.386E+01 -.692E+01 -.435E+01 0.930E+00 -.391E-03 -.121E-03 0.767E-04
-----------------------------------------------------------------------------------------------
-.187E+02 -.124E+02 -.265E+02 0.142E-13 -.426E-13 -.133E-13 0.187E+02 0.124E+02 0.265E+02 -.172E-02 0.115E-02 0.165E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67104 2.45197 4.74265 0.040731 0.009192 -0.032180
5.53878 4.75763 3.63174 -0.021981 0.068233 -0.045761
3.30001 3.79297 6.62037 0.013493 0.014600 0.025269
2.67750 6.43791 6.23570 0.075375 0.045452 0.011542
3.28101 2.49939 5.61270 -0.041995 -0.008457 0.017571
5.98702 3.32792 4.29486 -0.024086 -0.028771 0.026148
2.61782 5.14430 7.26285 -0.027008 0.035734 -0.005660
5.32426 6.38776 3.70427 0.044932 -0.029695 -0.008118
3.21057 1.25959 6.42971 0.009925 -0.017923 0.000959
2.12859 2.59695 4.67463 -0.009166 0.006880 -0.007925
6.70102 2.53846 3.26101 0.007970 0.001811 -0.003025
6.83409 3.58895 5.49356 0.008901 0.008237 -0.005390
1.16885 4.91572 7.48295 -0.035718 -0.022736 0.015322
3.36026 5.42536 8.52172 0.010555 0.005830 0.011762
3.91375 6.73122 3.37422 -0.008212 -0.028283 -0.016707
6.24301 7.04926 2.73770 0.030648 0.011409 -0.006263
5.63288 6.88752 5.08521 -0.021628 0.000376 0.004725
3.51038 6.93232 6.14474 -0.052737 -0.071890 0.017732
-----------------------------------------------------------------------------------
total drift: 0.011717 0.015343 0.004536
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4251160691 eV
energy without entropy= -90.4406723404 energy(sigma->0) = -90.43030149
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.216
2 1.232 2.979 0.005 4.216
3 1.235 2.979 0.004 4.218
4 1.245 2.944 0.010 4.200
5 0.671 0.959 0.309 1.939
6 0.671 0.957 0.309 1.937
7 0.674 0.962 0.301 1.938
8 0.686 0.978 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
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 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 160.038
User time (sec): 159.206
System time (sec): 0.832
Elapsed time (sec): 160.207
Maximum memory used (kb): 893184.
Average memory used (kb): N/A
Minor page faults: 160817
Major page faults: 0
Voluntary context switches: 2625