iterations/neb0_image07_iter255_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 08:24:28
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 0.477 0.216 0.502- 5 1.64 6 1.65
2 0.585 0.453 0.429- 6 1.64 8 1.64
3 0.314 0.353 0.667- 7 1.64 5 1.65
4 0.351 0.563 0.501- 8 1.65 7 1.65
5 0.336 0.212 0.585- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.295 0.455- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.291 0.514 0.647- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.496 0.591 0.431- 17 1.49 16 1.49 2 1.64 4 1.65
9 0.342 0.104 0.686- 5 1.48
10 0.227 0.191 0.486- 5 1.49
11 0.661 0.235 0.327- 6 1.49
12 0.717 0.283 0.562- 6 1.49
13 0.146 0.544 0.646- 7 1.49
14 0.364 0.582 0.758- 7 1.49
15 0.338 0.929 0.501- 18 0.75
16 0.472 0.635 0.291- 8 1.49
17 0.570 0.695 0.508- 8 1.49
18 0.310 0.880 0.550- 15 0.75
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)
0.477109410 0.215599620 0.501545480
0.584894700 0.453336690 0.429233300
0.313524270 0.352502260 0.666979050
0.350574760 0.562642990 0.501435180
0.336259530 0.211656660 0.584891280
0.614068640 0.294510550 0.454943510
0.291208380 0.513715550 0.646965050
0.496382010 0.591412550 0.430850620
0.342316860 0.103501030 0.685650880
0.226896670 0.191277150 0.485804970
0.661319500 0.234667450 0.327260940
0.716846950 0.282831200 0.562205360
0.145648240 0.543738850 0.646064320
0.363808010 0.581580410 0.757939270
0.337887610 0.929493480 0.500982880
0.471649270 0.635136590 0.290599610
0.570129520 0.694917960 0.508185820
0.309561490 0.879996820 0.549520190
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)
0.47710941 0.21559962 0.50154548
0.58489470 0.45333669 0.42923330
0.31352427 0.35250226 0.66697905
0.35057476 0.56264299 0.50143518
0.33625953 0.21165666 0.58489128
0.61406864 0.29451055 0.45494351
0.29120838 0.51371555 0.64696505
0.49638201 0.59141255 0.43085062
0.34231686 0.10350103 0.68565088
0.22689667 0.19127715 0.48580497
0.66131950 0.23466745 0.32726094
0.71684695 0.28283120 0.56220536
0.14564824 0.54373885 0.64606432
0.36380801 0.58158041 0.75793927
0.33788761 0.92949348 0.50098288
0.47164927 0.63513659 0.29059961
0.57012952 0.69491796 0.50818582
0.30956149 0.87999682 0.54952019
position of ions in cartesian coordinates (Angst):
4.77109410 2.15599620 5.01545480
5.84894700 4.53336690 4.29233300
3.13524270 3.52502260 6.66979050
3.50574760 5.62642990 5.01435180
3.36259530 2.11656660 5.84891280
6.14068640 2.94510550 4.54943510
2.91208380 5.13715550 6.46965050
4.96382010 5.91412550 4.30850620
3.42316860 1.03501030 6.85650880
2.26896670 1.91277150 4.85804970
6.61319500 2.34667450 3.27260940
7.16846950 2.82831200 5.62205360
1.45648240 5.43738850 6.46064320
3.63808010 5.81580410 7.57939270
3.37887610 9.29493480 5.00982880
4.71649270 6.35136590 2.90599610
5.70129520 6.94917960 5.08185820
3.09561490 8.79996820 5.49520190
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1344
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 : 632
total energy-change (2. order) : 0.3720210E+03 (-0.1432594E+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 = 1096.65157648
-Hartree energ DENC = -2887.17124461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16573786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00670935
eigenvalues EBANDS = -270.35662319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.02097387 eV
energy without entropy = 372.01426452 energy(sigma->0) = 372.01873742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3682595E+03 (-0.3565967E+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 = 1096.65157648
-Hartree energ DENC = -2887.17124461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16573786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00935409
eigenvalues EBANDS = -638.61877114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.76147066 eV
energy without entropy = 3.75211657 energy(sigma->0) = 3.75835263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1004666E+03 (-0.1001429E+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 = 1096.65157648
-Hartree energ DENC = -2887.17124461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16573786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01444562
eigenvalues EBANDS = -739.09047683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70514350 eV
energy without entropy = -96.71958912 energy(sigma->0) = -96.70995871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4500646E+01 (-0.4489454E+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 = 1096.65157648
-Hartree energ DENC = -2887.17124461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16573786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01678861
eigenvalues EBANDS = -743.59346575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20578942 eV
energy without entropy = -101.22257804 energy(sigma->0) = -101.21138563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8823592E-01 (-0.8818708E-01)
number of electron 49.9999972 magnetization
augmentation part 2.7031359 magnetization
Broyden mixing:
rms(total) = 0.22760E+01 rms(broyden)= 0.22751E+01
rms(prec ) = 0.27783E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -2887.17124461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16573786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01652741
eigenvalues EBANDS = -743.68144046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29402534 eV
energy without entropy = -101.31055275 energy(sigma->0) = -101.29953448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8675315E+01 (-0.3094550E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1347780 magnetization
Broyden mixing:
rms(total) = 0.11893E+01 rms(broyden)= 0.11890E+01
rms(prec ) = 0.13213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
1.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -2989.27036508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99591953
PAW double counting = 3164.55062302 -3102.94840605
entropy T*S EENTRO = 0.01816388
eigenvalues EBANDS = -638.25137321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61871023 eV
energy without entropy = -92.63687411 energy(sigma->0) = -92.62476486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8577568E+00 (-0.1729956E+00)
number of electron 49.9999977 magnetization
augmentation part 2.0481660 magnetization
Broyden mixing:
rms(total) = 0.48072E+00 rms(broyden)= 0.48066E+00
rms(prec ) = 0.58428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
1.1147 1.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -3015.98544357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17881844
PAW double counting = 4889.81210439 -4828.34074123
entropy T*S EENTRO = 0.01636311
eigenvalues EBANDS = -612.72878225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76095343 eV
energy without entropy = -91.77731654 energy(sigma->0) = -91.76640780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3761331E+00 (-0.5367451E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0673548 magnetization
Broyden mixing:
rms(total) = 0.16249E+00 rms(broyden)= 0.16248E+00
rms(prec ) = 0.22166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.1950 1.1125 1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -3031.61129714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47489923
PAW double counting = 5667.30377697 -5605.84499264
entropy T*S EENTRO = 0.01452666
eigenvalues EBANDS = -598.00846111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38482036 eV
energy without entropy = -91.39934702 energy(sigma->0) = -91.38966258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8261146E-01 (-0.1301465E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0693512 magnetization
Broyden mixing:
rms(total) = 0.42085E-01 rms(broyden)= 0.42065E-01
rms(prec ) = 0.85329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5821
2.4467 1.0971 1.0971 1.6874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -3047.37275177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47442116
PAW double counting = 5970.74888276 -5909.34430392
entropy T*S EENTRO = 0.01419542
eigenvalues EBANDS = -583.10938022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30220890 eV
energy without entropy = -91.31640432 energy(sigma->0) = -91.30694071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9079212E-02 (-0.4332749E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0590170 magnetization
Broyden mixing:
rms(total) = 0.29755E-01 rms(broyden)= 0.29744E-01
rms(prec ) = 0.52924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
2.5056 2.5056 0.9593 1.1686 1.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -3057.31039401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86216810
PAW double counting = 5984.36757346 -5922.97711652
entropy T*S EENTRO = 0.01461066
eigenvalues EBANDS = -573.53669905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29312969 eV
energy without entropy = -91.30774035 energy(sigma->0) = -91.29799991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4667316E-02 (-0.1358493E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0665924 magnetization
Broyden mixing:
rms(total) = 0.15495E-01 rms(broyden)= 0.15486E-01
rms(prec ) = 0.30413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
2.7845 1.9180 1.9180 0.9560 1.1609 1.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -3058.67803744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76780688
PAW double counting = 5899.33654915 -5837.89751776
entropy T*S EENTRO = 0.01472833
eigenvalues EBANDS = -572.12805384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29779701 eV
energy without entropy = -91.31252534 energy(sigma->0) = -91.30270645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2862388E-02 (-0.2751604E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0657858 magnetization
Broyden mixing:
rms(total) = 0.95113E-02 rms(broyden)= 0.95106E-02
rms(prec ) = 0.18478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8100
3.7395 2.5311 2.1099 1.1562 1.1562 0.9518 1.0253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -3061.65743985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87663526
PAW double counting = 5925.02111533 -5863.58350977
entropy T*S EENTRO = 0.01461221
eigenvalues EBANDS = -569.25880024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30065940 eV
energy without entropy = -91.31527160 energy(sigma->0) = -91.30553013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3779702E-02 (-0.1723883E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0638634 magnetization
Broyden mixing:
rms(total) = 0.50290E-02 rms(broyden)= 0.50260E-02
rms(prec ) = 0.93201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7570
3.7970 2.3152 2.3152 0.9440 1.1680 1.1680 1.1741 1.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -3063.42416256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89207637
PAW double counting = 5921.97424001 -5860.53464566
entropy T*S EENTRO = 0.01463268
eigenvalues EBANDS = -567.51330761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30443910 eV
energy without entropy = -91.31907178 energy(sigma->0) = -91.30931666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.3326529E-02 (-0.9644045E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0654685 magnetization
Broyden mixing:
rms(total) = 0.46820E-02 rms(broyden)= 0.46796E-02
rms(prec ) = 0.71719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8971
5.3527 2.5460 2.4134 1.4984 0.9220 1.0689 1.0689 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -3063.68314317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88299305
PAW double counting = 5922.69270755 -5861.25250424
entropy T*S EENTRO = 0.01485372
eigenvalues EBANDS = -567.24940020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30776563 eV
energy without entropy = -91.32261934 energy(sigma->0) = -91.31271687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1470562E-02 (-0.4035212E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0640531 magnetization
Broyden mixing:
rms(total) = 0.32832E-02 rms(broyden)= 0.32816E-02
rms(prec ) = 0.48084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8694
5.8529 2.7355 2.1400 2.0120 1.1347 1.1347 0.9403 0.9403 0.9016 0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -3064.08546784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89428914
PAW double counting = 5928.64110819 -5867.20523216
entropy T*S EENTRO = 0.01482640
eigenvalues EBANDS = -566.85548757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30923619 eV
energy without entropy = -91.32406258 energy(sigma->0) = -91.31417832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8151984E-03 (-0.1596124E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0641274 magnetization
Broyden mixing:
rms(total) = 0.11148E-02 rms(broyden)= 0.11128E-02
rms(prec ) = 0.22502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9998
6.8269 3.1799 2.5523 1.9206 1.1720 1.1720 1.2615 0.9459 0.9820 0.9924
0.9924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -3064.01688164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88581160
PAW double counting = 5925.42489944 -5863.98733534
entropy T*S EENTRO = 0.01475688
eigenvalues EBANDS = -566.91803000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31005139 eV
energy without entropy = -91.32480827 energy(sigma->0) = -91.31497035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) :-0.8874729E-03 (-0.1264147E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0641872 magnetization
Broyden mixing:
rms(total) = 0.15784E-02 rms(broyden)= 0.15779E-02
rms(prec ) = 0.20628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9751
7.0184 3.3801 2.5521 2.1137 1.5903 0.9844 0.9844 1.1473 1.1473 0.9369
0.9369 0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -3064.00854940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88509940
PAW double counting = 5925.72789243 -5864.28967008
entropy T*S EENTRO = 0.01471640
eigenvalues EBANDS = -566.92715528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31093886 eV
energy without entropy = -91.32565526 energy(sigma->0) = -91.31584433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1992379E-03 (-0.1550569E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0642445 magnetization
Broyden mixing:
rms(total) = 0.92973E-03 rms(broyden)= 0.92966E-03
rms(prec ) = 0.12028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0160
7.2407 3.7646 2.4963 2.4963 1.6764 1.0910 1.0910 1.1481 1.1481 1.1145
1.1145 0.9136 0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -3063.96873785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88244239
PAW double counting = 5923.91766198 -5862.47899565
entropy T*S EENTRO = 0.01474843
eigenvalues EBANDS = -566.96498508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31113810 eV
energy without entropy = -91.32588652 energy(sigma->0) = -91.31605424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1430513E-03 (-0.4700771E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0641998 magnetization
Broyden mixing:
rms(total) = 0.72463E-03 rms(broyden)= 0.72361E-03
rms(prec ) = 0.93370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0035
7.4382 4.2463 2.5161 2.5161 1.9149 1.1208 1.1208 1.1442 1.1442 1.1068
0.9781 0.9781 0.9120 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -3063.95225335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88179228
PAW double counting = 5923.79305252 -5862.35442870
entropy T*S EENTRO = 0.01477710
eigenvalues EBANDS = -566.98094866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31128115 eV
energy without entropy = -91.32605825 energy(sigma->0) = -91.31620685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2508225E-04 (-0.4834542E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0641589 magnetization
Broyden mixing:
rms(total) = 0.30132E-03 rms(broyden)= 0.30122E-03
rms(prec ) = 0.40020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0091
7.7768 4.5525 2.7774 2.4896 1.9058 1.0980 1.0980 1.1733 1.1733 1.0219
1.0219 1.1464 1.0503 0.9472 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -3063.96010539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88258106
PAW double counting = 5924.12730650 -5862.68878322
entropy T*S EENTRO = 0.01475580
eigenvalues EBANDS = -566.97378865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31130623 eV
energy without entropy = -91.32606203 energy(sigma->0) = -91.31622483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.1852601E-04 (-0.2873416E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0641236 magnetization
Broyden mixing:
rms(total) = 0.19450E-03 rms(broyden)= 0.19441E-03
rms(prec ) = 0.26037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0257
7.8974 4.7649 2.7831 2.5712 1.9885 1.9885 1.1449 1.1449 1.1238 1.1238
1.0848 1.0848 0.9354 0.9354 0.9199 0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -3063.96453499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88293793
PAW double counting = 5924.15036737 -5862.71199679
entropy T*S EENTRO = 0.01475872
eigenvalues EBANDS = -566.96958468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31132476 eV
energy without entropy = -91.32608348 energy(sigma->0) = -91.31624433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1384511E-04 (-0.2326361E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0641234 magnetization
Broyden mixing:
rms(total) = 0.86905E-04 rms(broyden)= 0.86736E-04
rms(prec ) = 0.11552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9898
7.9771 4.8802 2.9302 2.5171 2.4263 1.9297 1.1056 1.1056 1.1404 1.1404
0.9851 0.9851 1.0435 1.0435 0.9269 0.9269 0.7623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -3063.96595325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88306307
PAW double counting = 5924.25465720 -5862.81639561
entropy T*S EENTRO = 0.01474994
eigenvalues EBANDS = -566.96818762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31133860 eV
energy without entropy = -91.32608854 energy(sigma->0) = -91.31625525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1119703E-05 (-0.1168588E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0641234 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.65157648
-Hartree energ DENC = -3063.96603860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88307930
PAW double counting = 5924.27571190 -5862.83743714
entropy T*S EENTRO = 0.01474697
eigenvalues EBANDS = -566.96812982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31133972 eV
energy without entropy = -91.32608669 energy(sigma->0) = -91.31625538
--------------------------------------------------------------------------------------------------------
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 -79.6900 2 -79.7313 3 -79.6857 4 -79.7393 5 -93.0959
6 -93.1587 7 -93.1337 8 -93.1650 9 -39.6561 10 -39.6411
11 -39.6543 12 -39.6335 13 -39.6923 14 -39.7153 15 -40.5734
16 -39.6871 17 -39.6979 18 -40.5620
E-fermi : -5.7004 XC(G=0): -2.5826 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3404 2.00000
2 -23.8018 2.00000
3 -23.7924 2.00000
4 -23.2401 2.00000
5 -14.2992 2.00000
6 -13.1131 2.00000
7 -13.0173 2.00000
8 -11.0754 2.00000
9 -10.3321 2.00000
10 -9.6216 2.00000
11 -9.3664 2.00000
12 -9.2830 2.00000
13 -9.1933 2.00000
14 -9.0238 2.00000
15 -8.7175 2.00000
16 -8.6462 2.00000
17 -8.1515 2.00000
18 -7.5766 2.00000
19 -7.5275 2.00000
20 -7.2377 2.00000
21 -7.0497 2.00000
22 -6.8391 2.00000
23 -6.2230 2.00138
24 -6.1406 2.00792
25 -5.8611 1.98192
26 0.1694 0.00000
27 0.3670 0.00000
28 0.5353 0.00000
29 0.6098 0.00000
30 0.7830 0.00000
31 1.2127 0.00000
32 1.3674 0.00000
33 1.5061 0.00000
34 1.5714 0.00000
35 1.8184 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3409 2.00000
2 -23.8023 2.00000
3 -23.7928 2.00000
4 -23.2406 2.00000
5 -14.2994 2.00000
6 -13.1134 2.00000
7 -13.0178 2.00000
8 -11.0759 2.00000
9 -10.3307 2.00000
10 -9.6230 2.00000
11 -9.3667 2.00000
12 -9.2835 2.00000
13 -9.1956 2.00000
14 -9.0240 2.00000
15 -8.7166 2.00000
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17 -8.1517 2.00000
18 -7.5779 2.00000
19 -7.5288 2.00000
20 -7.2381 2.00000
21 -7.0506 2.00000
22 -6.8400 2.00000
23 -6.2231 2.00137
24 -6.1389 2.00818
25 -5.8669 1.99592
26 0.3106 0.00000
27 0.3358 0.00000
28 0.5153 0.00000
29 0.7477 0.00000
30 0.7941 0.00000
31 0.9296 0.00000
32 1.3429 0.00000
33 1.4583 0.00000
34 1.5430 0.00000
35 1.7794 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3409 2.00000
2 -23.8024 2.00000
3 -23.7927 2.00000
4 -23.2405 2.00000
5 -14.2988 2.00000
6 -13.1145 2.00000
7 -13.0189 2.00000
8 -11.0746 2.00000
9 -10.2634 2.00000
10 -9.7201 2.00000
11 -9.4892 2.00000
12 -9.2701 2.00000
13 -9.1807 2.00000
14 -8.8725 2.00000
15 -8.7150 2.00000
16 -8.6530 2.00000
17 -8.1616 2.00000
18 -7.5776 2.00000
19 -7.5281 2.00000
20 -7.2338 2.00000
21 -7.0544 2.00000
22 -6.8575 2.00000
23 -6.2223 2.00140
24 -6.1405 2.00793
25 -5.8616 1.98319
26 0.2530 0.00000
27 0.3325 0.00000
28 0.5063 0.00000
29 0.6266 0.00000
30 0.9633 0.00000
31 0.9924 0.00000
32 1.3804 0.00000
33 1.5914 0.00000
34 1.6671 0.00000
35 1.8134 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3408 2.00000
2 -23.8023 2.00000
3 -23.7929 2.00000
4 -23.2405 2.00000
5 -14.2994 2.00000
6 -13.1133 2.00000
7 -13.0176 2.00000
8 -11.0759 2.00000
9 -10.3321 2.00000
10 -9.6222 2.00000
11 -9.3670 2.00000
12 -9.2836 2.00000
13 -9.1936 2.00000
14 -9.0248 2.00000
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18 -7.5770 2.00000
19 -7.5283 2.00000
20 -7.2379 2.00000
21 -7.0493 2.00000
22 -6.8400 2.00000
23 -6.2255 2.00130
24 -6.1404 2.00795
25 -5.8629 1.98649
26 0.2441 0.00000
27 0.4998 0.00000
28 0.5145 0.00000
29 0.7047 0.00000
30 0.7289 0.00000
31 0.8002 0.00000
32 1.3522 0.00000
33 1.4845 0.00000
34 1.6871 0.00000
35 1.8057 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3407 2.00000
2 -23.8023 2.00000
3 -23.7928 2.00000
4 -23.2406 2.00000
5 -14.2988 2.00000
6 -13.1144 2.00000
7 -13.0190 2.00000
8 -11.0747 2.00000
9 -10.2615 2.00000
10 -9.7202 2.00000
11 -9.4897 2.00000
12 -9.2711 2.00000
13 -9.1821 2.00000
14 -8.8715 2.00000
15 -8.7137 2.00000
16 -8.6537 2.00000
17 -8.1611 2.00000
18 -7.5778 2.00000
19 -7.5283 2.00000
20 -7.2336 2.00000
21 -7.0549 2.00000
22 -6.8577 2.00000
23 -6.2218 2.00142
24 -6.1382 2.00828
25 -5.8665 1.99499
26 0.3515 0.00000
27 0.3877 0.00000
28 0.5215 0.00000
29 0.6074 0.00000
30 0.9450 0.00000
31 1.0349 0.00000
32 1.3736 0.00000
33 1.4181 0.00000
34 1.5501 0.00000
35 1.6826 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3408 2.00000
2 -23.8023 2.00000
3 -23.7928 2.00000
4 -23.2405 2.00000
5 -14.2988 2.00000
6 -13.1145 2.00000
7 -13.0189 2.00000
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9 -10.2631 2.00000
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13 -9.1809 2.00000
14 -8.8724 2.00000
15 -8.7152 2.00000
16 -8.6524 2.00000
17 -8.1619 2.00000
18 -7.5774 2.00000
19 -7.5279 2.00000
20 -7.2333 2.00000
21 -7.0535 2.00000
22 -6.8577 2.00000
23 -6.2240 2.00134
24 -6.1396 2.00808
25 -5.8627 1.98586
26 0.2632 0.00000
27 0.3591 0.00000
28 0.5755 0.00000
29 0.6961 0.00000
30 0.9411 0.00000
31 1.0637 0.00000
32 1.2853 0.00000
33 1.4867 0.00000
34 1.4931 0.00000
35 1.7482 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3409 2.00000
2 -23.8024 2.00000
3 -23.7928 2.00000
4 -23.2404 2.00000
5 -14.2995 2.00000
6 -13.1133 2.00000
7 -13.0178 2.00000
8 -11.0759 2.00000
9 -10.3303 2.00000
10 -9.6230 2.00000
11 -9.3668 2.00000
12 -9.2835 2.00000
13 -9.1954 2.00000
14 -9.0245 2.00000
15 -8.7166 2.00000
16 -8.6469 2.00000
17 -8.1522 2.00000
18 -7.5778 2.00000
19 -7.5285 2.00000
20 -7.2377 2.00000
21 -7.0497 2.00000
22 -6.8399 2.00000
23 -6.2251 2.00131
24 -6.1379 2.00833
25 -5.8682 1.99871
26 0.2906 0.00000
27 0.4138 0.00000
28 0.5361 0.00000
29 0.7787 0.00000
30 0.8963 0.00000
31 0.9556 0.00000
32 1.1338 0.00000
33 1.4575 0.00000
34 1.6312 0.00000
35 1.6942 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3404 2.00000
2 -23.8020 2.00000
3 -23.7923 2.00000
4 -23.2402 2.00000
5 -14.2987 2.00000
6 -13.1142 2.00000
7 -13.0188 2.00000
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9 -10.2611 2.00000
10 -9.7198 2.00000
11 -9.4895 2.00000
12 -9.2707 2.00000
13 -9.1820 2.00000
14 -8.8712 2.00000
15 -8.7134 2.00000
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17 -8.1613 2.00000
18 -7.5775 2.00000
19 -7.5275 2.00000
20 -7.2322 2.00000
21 -7.0536 2.00000
22 -6.8568 2.00000
23 -6.2230 2.00138
24 -6.1367 2.00852
25 -5.8673 1.99684
26 0.3151 0.00000
27 0.4126 0.00000
28 0.5434 0.00000
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30 1.0740 0.00000
31 1.2044 0.00000
32 1.3404 0.00000
33 1.4567 0.00000
34 1.5315 0.00000
35 1.6868 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
13.682 -16.764 -0.035 -0.019 0.003 0.044 0.023 -0.004
-16.764 20.571 0.044 0.024 -0.004 -0.056 -0.030 0.005
-0.035 0.044 -10.244 0.013 -0.038 12.654 -0.017 0.051
-0.019 0.024 0.013 -10.248 0.063 -0.017 12.659 -0.084
0.003 -0.004 -0.038 0.063 -10.351 0.051 -0.084 12.796
0.044 -0.056 12.654 -0.017 0.051 -15.549 0.023 -0.068
0.023 -0.030 -0.017 12.659 -0.084 0.023 -15.556 0.112
-0.004 0.005 0.051 -0.084 12.796 -0.068 0.112 -15.740
total augmentation occupancy for first ion, spin component: 1
3.018 0.578 0.123 0.064 -0.015 0.050 0.026 -0.006
0.578 0.140 0.114 0.059 -0.009 0.023 0.012 -0.002
0.123 0.114 2.257 -0.028 0.073 0.274 -0.018 0.052
0.064 0.059 -0.028 2.291 -0.121 -0.018 0.284 -0.085
-0.015 -0.009 0.073 -0.121 2.480 0.052 -0.085 0.422
0.050 0.023 0.274 -0.018 0.052 0.037 -0.005 0.015
0.026 0.012 -0.018 0.284 -0.085 -0.005 0.041 -0.024
-0.006 -0.002 0.052 -0.085 0.422 0.015 -0.024 0.080
------------------------ 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 287.91308 1229.48669 -420.75026 -101.05816 -152.82243 -677.80443
Hartree 952.55129 1681.16974 430.24184 -70.86685 -95.60726 -440.98605
E(xc) -204.57411 -204.05814 -204.93667 -0.02373 -0.18211 -0.59458
Local -1816.70077 -3469.32353 -600.41518 170.98787 240.49841 1095.73047
n-local 14.68610 14.24727 15.41396 -0.07070 0.29929 0.85171
augment 7.54883 6.99924 8.00710 0.05025 0.20282 0.69885
Kinetic 748.26608 731.84070 761.91769 0.72086 7.77008 21.68246
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7764418 -2.1049746 -2.9884721 -0.2604594 0.1587969 -0.4215560
in kB -4.4483522 -3.3725425 -4.7880622 -0.4173021 0.2544207 -0.6754074
external PRESSURE = -4.2029856 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
-----------------------------------------------------------------------------------------------
-.442E+02 0.181E+03 0.526E+02 0.455E+02 -.195E+03 -.602E+02 -.970E+00 0.143E+02 0.745E+01 0.178E-03 -.188E-03 -.242E-03
-.172E+03 -.580E+02 0.977E+02 0.184E+03 0.623E+02 -.103E+03 -.115E+02 -.416E+01 0.548E+01 0.189E-03 0.551E-04 -.183E-03
0.947E+02 0.468E+02 -.194E+03 -.945E+02 -.514E+02 0.214E+03 -.278E+00 0.447E+01 -.199E+02 -.409E-03 0.165E-03 0.145E-04
0.128E+03 -.135E+03 0.783E+02 -.145E+03 0.139E+03 -.928E+02 0.169E+02 -.370E+01 0.145E+02 0.216E-03 0.248E-03 0.135E-04
0.107E+03 0.144E+03 -.265E+02 -.109E+03 -.146E+03 0.267E+02 0.207E+01 0.264E+01 -.127E+00 0.298E-03 -.739E-03 -.553E-03
-.166E+03 0.851E+02 0.407E+02 0.169E+03 -.864E+02 -.411E+02 -.344E+01 0.115E+01 0.429E+00 -.395E-03 0.598E-03 -.849E-04
0.103E+03 -.104E+03 -.126E+03 -.105E+03 0.106E+03 0.128E+03 0.111E+01 -.174E+01 -.188E+01 -.166E-03 0.835E-03 0.106E-03
-.606E+02 -.156E+03 0.853E+02 0.613E+02 0.159E+03 -.861E+02 -.663E+00 -.308E+01 0.658E+00 0.470E-03 -.554E-03 -.672E-04
0.696E+01 0.384E+02 -.357E+02 -.682E+01 -.408E+02 0.380E+02 -.137E+00 0.238E+01 -.221E+01 -.527E-05 -.583E-04 -.227E-04
0.433E+02 0.199E+02 0.276E+02 -.456E+02 -.204E+02 -.297E+02 0.231E+01 0.435E+00 0.211E+01 0.282E-04 -.259E-04 0.562E-05
-.277E+02 0.242E+02 0.419E+02 0.286E+02 -.255E+02 -.446E+02 -.102E+01 0.127E+01 0.275E+01 -.364E-04 0.429E-04 0.195E-04
-.444E+02 0.117E+02 -.276E+02 0.466E+02 -.119E+02 0.299E+02 -.218E+01 0.243E+00 -.227E+01 -.437E-04 0.411E-04 -.328E-04
0.502E+02 -.173E+02 -.114E+02 -.533E+02 0.179E+02 0.114E+02 0.313E+01 -.638E+00 0.327E-01 0.307E-04 0.172E-04 0.311E-04
-.100E+02 -.282E+02 -.467E+02 0.115E+02 0.297E+02 0.490E+02 -.154E+01 -.142E+01 -.237E+01 -.238E-04 0.471E-04 0.115E-04
0.415E-01 -.613E+01 0.174E+02 0.191E+01 0.943E+01 -.208E+02 -.192E+01 -.333E+01 0.330E+01 -.374E-05 -.321E-04 0.460E-04
0.177E+01 -.248E+02 0.490E+02 -.231E+01 0.257E+02 -.519E+02 0.527E+00 -.934E+00 0.300E+01 0.316E-04 -.223E-04 0.259E-04
-.302E+02 -.402E+02 -.142E+02 0.318E+02 0.424E+02 0.159E+02 -.157E+01 -.222E+01 -.164E+01 -.378E-04 -.464E-04 -.332E-04
0.167E+02 0.104E+02 -.143E+02 -.187E+02 -.138E+02 0.176E+02 0.193E+01 0.336E+01 -.329E+01 0.418E-04 0.437E-04 -.228E-04
-----------------------------------------------------------------------------------------------
-.275E+01 -.907E+01 -.605E+01 -.355E-13 -.551E-13 -.711E-14 0.273E+01 0.905E+01 0.604E+01 0.363E-03 0.426E-03 -.968E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.77109 2.15600 5.01545 0.326968 0.037943 -0.150169
5.84895 4.53337 4.29233 0.042017 0.167006 -0.031913
3.13524 3.52502 6.66979 -0.023717 -0.100880 -0.001062
3.50575 5.62643 5.01435 -0.014078 0.107195 0.011158
3.36260 2.11657 5.84891 -0.051633 0.095536 0.067255
6.14069 2.94511 4.54944 -0.104174 -0.143506 0.041312
2.91208 5.13716 6.46965 -0.135608 0.035410 0.034709
4.96382 5.91413 4.30851 0.047796 -0.062036 -0.151395
3.42317 1.03501 6.85651 -0.003680 -0.007874 0.065845
2.26897 1.91277 4.85805 -0.026558 -0.012413 0.041910
6.61319 2.34667 3.27261 -0.035555 -0.029130 0.029625
7.16847 2.82831 5.62205 -0.028947 -0.012407 -0.004390
1.45648 5.43739 6.46064 0.010245 0.025395 0.038843
3.63808 5.81580 7.57939 -0.027773 0.039696 -0.015854
3.37888 9.29493 5.00983 0.025682 -0.033066 -0.088737
4.71649 6.35137 2.90600 -0.009820 -0.031076 0.078315
5.70130 6.94918 5.08186 0.034072 -0.012888 0.025368
3.09561 8.79997 5.49520 -0.025239 -0.062906 0.009181
-----------------------------------------------------------------------------------
total drift: -0.018626 -0.026150 -0.015577
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3113397222 eV
energy without entropy= -91.3260866883 energy(sigma->0) = -91.31625538
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.217
2 1.232 2.985 0.004 4.222
3 1.237 2.973 0.005 4.216
4 1.239 2.967 0.006 4.212
5 0.674 0.958 0.309 1.941
6 0.670 0.952 0.308 1.931
7 0.674 0.961 0.306 1.942
8 0.672 0.956 0.306 1.935
9 0.153 0.001 0.000 0.154
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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.003
User time (sec): 158.259
System time (sec): 0.744
Elapsed time (sec): 159.188
Maximum memory used (kb): 887864.
Average memory used (kb): N/A
Minor page faults: 165182
Major page faults: 0
Voluntary context switches: 2864