./iterations/neb0_image07_iter61_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:19:22
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 0.471 0.219 0.483- 6 1.65 5 1.65
2 0.550 0.464 0.403- 8 1.63 6 1.63
3 0.332 0.355 0.674- 7 1.64 5 1.65
4 0.368 0.588 0.550- 7 1.64 8 1.65
5 0.332 0.225 0.573- 9 1.49 10 1.50 3 1.65 1 1.65
6 0.599 0.313 0.443- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.298 0.516 0.680- 14 1.48 13 1.49 4 1.64 3 1.64
8 0.501 0.610 0.456- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.327 0.104 0.660- 5 1.49
10 0.215 0.234 0.480- 5 1.50
11 0.663 0.253 0.323- 6 1.48
12 0.693 0.328 0.558- 6 1.49
13 0.151 0.538 0.674- 7 1.49
14 0.354 0.571 0.806- 7 1.48
15 0.348 0.813 0.419- 18 0.75
16 0.483 0.684 0.329- 8 1.48
17 0.602 0.680 0.540- 8 1.49
18 0.323 0.776 0.480- 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)
0.470655510 0.218537630 0.483457580
0.549783620 0.463827340 0.402854410
0.332176060 0.355374540 0.674223820
0.367563840 0.588423520 0.550306180
0.332313040 0.225086610 0.573217370
0.599110110 0.313245830 0.442942590
0.297948300 0.516132280 0.680285410
0.501000020 0.610272290 0.455936940
0.327463590 0.104087700 0.659563450
0.215458730 0.233816410 0.479654710
0.662765690 0.253499740 0.323301410
0.692769470 0.328038290 0.557946750
0.151093640 0.537509040 0.673776200
0.354103660 0.571228460 0.806109690
0.347520830 0.813390250 0.418802240
0.483257100 0.684277790 0.328527710
0.601670700 0.679529490 0.540471030
0.323432230 0.776240750 0.479680460
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)
0.47065551 0.21853763 0.48345758
0.54978362 0.46382734 0.40285441
0.33217606 0.35537454 0.67422382
0.36756384 0.58842352 0.55030618
0.33231304 0.22508661 0.57321737
0.59911011 0.31324583 0.44294259
0.29794830 0.51613228 0.68028541
0.50100002 0.61027229 0.45593694
0.32746359 0.10408770 0.65956345
0.21545873 0.23381641 0.47965471
0.66276569 0.25349974 0.32330141
0.69276947 0.32803829 0.55794675
0.15109364 0.53750904 0.67377620
0.35410366 0.57122846 0.80610969
0.34752083 0.81339025 0.41880224
0.48325710 0.68427779 0.32852771
0.60167070 0.67952949 0.54047103
0.32343223 0.77624075 0.47968046
position of ions in cartesian coordinates (Angst):
4.70655510 2.18537630 4.83457580
5.49783620 4.63827340 4.02854410
3.32176060 3.55374540 6.74223820
3.67563840 5.88423520 5.50306180
3.32313040 2.25086610 5.73217370
5.99110110 3.13245830 4.42942590
2.97948300 5.16132280 6.80285410
5.01000020 6.10272290 4.55936940
3.27463590 1.04087700 6.59563450
2.15458730 2.33816410 4.79654710
6.62765690 2.53499740 3.23301410
6.92769470 3.28038290 5.57946750
1.51093640 5.37509040 6.73776200
3.54103660 5.71228460 8.06109690
3.47520830 8.13390250 4.18802240
4.83257100 6.84277790 3.28527710
6.01670700 6.79529490 5.40471030
3.23432230 7.76240750 4.79680460
--------------------------------------------------------------------------------------------------------
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 1349
Maximum index for augmentation-charges 4068 (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) : 0.3750971E+03 (-0.1431559E+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 = 1128.52184412
-Hartree energ DENC = -2918.09532394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43970973
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00908541
eigenvalues EBANDS = -268.50305635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.09707696 eV
energy without entropy = 375.08799156 energy(sigma->0) = 375.09404849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3711370E+03 (-0.3581844E+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 = 1128.52184412
-Hartree energ DENC = -2918.09532394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43970973
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00498162
eigenvalues EBANDS = -639.63591936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.96011016 eV
energy without entropy = 3.95512855 energy(sigma->0) = 3.95844962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1003350E+03 (-0.1000039E+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 = 1128.52184412
-Hartree energ DENC = -2918.09532394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43970973
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01571133
eigenvalues EBANDS = -739.98162586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.37486663 eV
energy without entropy = -96.39057796 energy(sigma->0) = -96.38010374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4446182E+01 (-0.4436011E+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 = 1128.52184412
-Hartree energ DENC = -2918.09532394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43970973
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02184040
eigenvalues EBANDS = -744.43393666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.82104835 eV
energy without entropy = -100.84288875 energy(sigma->0) = -100.82832849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8765574E-01 (-0.8762103E-01)
number of electron 50.0000025 magnetization
augmentation part 2.6979047 magnetization
Broyden mixing:
rms(total) = 0.22725E+01 rms(broyden)= 0.22716E+01
rms(prec ) = 0.27736E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -2918.09532394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43970973
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02138574
eigenvalues EBANDS = -744.52113773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.90870409 eV
energy without entropy = -100.93008983 energy(sigma->0) = -100.91583267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8609361E+01 (-0.3064640E+01)
number of electron 50.0000020 magnetization
augmentation part 2.1317031 magnetization
Broyden mixing:
rms(total) = 0.11906E+01 rms(broyden)= 0.11902E+01
rms(prec ) = 0.13233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
1.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3020.03018774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.20202322
PAW double counting = 3161.69016943 -3100.07936003
entropy T*S EENTRO = 0.02020815
eigenvalues EBANDS = -639.25919128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.29934293 eV
energy without entropy = -92.31955108 energy(sigma->0) = -92.30607898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8734781E+00 (-0.1658897E+00)
number of electron 50.0000019 magnetization
augmentation part 2.0445657 magnetization
Broyden mixing:
rms(total) = 0.48185E+00 rms(broyden)= 0.48179E+00
rms(prec ) = 0.58679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.1100 1.4484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3046.98426206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.36918314
PAW double counting = 4889.41588534 -4827.93365833
entropy T*S EENTRO = 0.01718628
eigenvalues EBANDS = -613.46719452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42586482 eV
energy without entropy = -91.44305110 energy(sigma->0) = -91.43159358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3834542E+00 (-0.5593780E-01)
number of electron 50.0000019 magnetization
augmentation part 2.0636558 magnetization
Broyden mixing:
rms(total) = 0.16272E+00 rms(broyden)= 0.16271E+00
rms(prec ) = 0.22318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.1852 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3062.99228865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66551505
PAW double counting = 5664.54674916 -5603.07575513
entropy T*S EENTRO = 0.01503188
eigenvalues EBANDS = -598.35865820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04241058 eV
energy without entropy = -91.05744246 energy(sigma->0) = -91.04742121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8488866E-01 (-0.1328243E-01)
number of electron 50.0000019 magnetization
augmentation part 2.0661117 magnetization
Broyden mixing:
rms(total) = 0.42728E-01 rms(broyden)= 0.42706E-01
rms(prec ) = 0.87305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5886
2.4584 1.0981 1.0981 1.6997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3078.97662101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65690141
PAW double counting = 5963.02016662 -5901.60325574
entropy T*S EENTRO = 0.01477990
eigenvalues EBANDS = -583.22648841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95752192 eV
energy without entropy = -90.97230182 energy(sigma->0) = -90.96244855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9938404E-02 (-0.4892590E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0552111 magnetization
Broyden mixing:
rms(total) = 0.31446E-01 rms(broyden)= 0.31434E-01
rms(prec ) = 0.54425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6346
2.4680 2.4680 0.9383 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3089.45602977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06767550
PAW double counting = 5979.97124888 -5918.57038173
entropy T*S EENTRO = 0.01499564
eigenvalues EBANDS = -573.13208735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94758352 eV
energy without entropy = -90.96257915 energy(sigma->0) = -90.95258206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4324613E-02 (-0.1247823E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0620132 magnetization
Broyden mixing:
rms(total) = 0.13884E-01 rms(broyden)= 0.13877E-01
rms(prec ) = 0.30135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6394
2.7841 2.0935 1.6986 0.9431 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3090.50961456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96582112
PAW double counting = 5894.11886625 -5832.67113898
entropy T*S EENTRO = 0.01488174
eigenvalues EBANDS = -572.02771902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95190813 eV
energy without entropy = -90.96678987 energy(sigma->0) = -90.95686871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.3080734E-02 (-0.3657772E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0638981 magnetization
Broyden mixing:
rms(total) = 0.13819E-01 rms(broyden)= 0.13817E-01
rms(prec ) = 0.22196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7160
3.3010 2.6405 1.7834 1.0159 1.0159 1.1275 1.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3093.34866981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05280045
PAW double counting = 5908.95526514 -5847.50116647
entropy T*S EENTRO = 0.01484367
eigenvalues EBANDS = -569.28505716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95498886 eV
energy without entropy = -90.96983253 energy(sigma->0) = -90.95993675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.3654499E-02 (-0.1933405E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0606632 magnetization
Broyden mixing:
rms(total) = 0.54123E-02 rms(broyden)= 0.54081E-02
rms(prec ) = 0.10235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7736
4.0999 2.4939 2.2535 0.9506 1.0790 1.0790 1.1166 1.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3094.94332233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06968899
PAW double counting = 5909.29128816 -5847.83941211
entropy T*S EENTRO = 0.01491132
eigenvalues EBANDS = -567.70879272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95864336 eV
energy without entropy = -90.97355469 energy(sigma->0) = -90.96361380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2640155E-02 (-0.6512558E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0595534 magnetization
Broyden mixing:
rms(total) = 0.50048E-02 rms(broyden)= 0.50035E-02
rms(prec ) = 0.75799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9197
5.4537 2.6488 2.4090 1.5779 0.9167 1.0964 1.0964 1.0392 1.0392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3095.85298482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09594992
PAW double counting = 5921.55769452 -5860.10786512
entropy T*S EENTRO = 0.01492991
eigenvalues EBANDS = -566.82600324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96128352 eV
energy without entropy = -90.97621343 energy(sigma->0) = -90.96626016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2854146E-02 (-0.3163323E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0595583 magnetization
Broyden mixing:
rms(total) = 0.37141E-02 rms(broyden)= 0.37137E-02
rms(prec ) = 0.51295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9676
6.2870 2.7986 2.3877 1.9924 1.0909 1.0909 0.9389 0.9389 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3096.12548411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09447826
PAW double counting = 5919.65523542 -5858.20727941
entropy T*S EENTRO = 0.01495208
eigenvalues EBANDS = -566.55303523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96413767 eV
energy without entropy = -90.97908975 energy(sigma->0) = -90.96912169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1091045E-02 (-0.3478852E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0611610 magnetization
Broyden mixing:
rms(total) = 0.21688E-02 rms(broyden)= 0.21665E-02
rms(prec ) = 0.30299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0497
6.9129 3.3250 2.5986 1.9970 1.3866 1.0916 1.0916 1.1497 1.1497 0.9223
0.9223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3095.90757724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07663694
PAW double counting = 5912.44452505 -5850.99320145
entropy T*S EENTRO = 0.01494010
eigenvalues EBANDS = -566.75754743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96522871 eV
energy without entropy = -90.98016881 energy(sigma->0) = -90.97020874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6457737E-03 (-0.8725072E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0608977 magnetization
Broyden mixing:
rms(total) = 0.13161E-02 rms(broyden)= 0.13157E-02
rms(prec ) = 0.16504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0340
7.1284 3.6763 2.6341 2.1872 1.8182 1.0925 1.0925 1.1062 1.1062 0.9218
0.9218 0.7226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3095.93704570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07825145
PAW double counting = 5914.49957173 -5853.04901101
entropy T*S EENTRO = 0.01494773
eigenvalues EBANDS = -566.72958400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96587448 eV
energy without entropy = -90.98082222 energy(sigma->0) = -90.97085706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1762222E-03 (-0.3075119E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0606625 magnetization
Broyden mixing:
rms(total) = 0.85209E-03 rms(broyden)= 0.85183E-03
rms(prec ) = 0.10745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0484
7.3811 3.9938 2.5071 2.5071 1.8439 1.1023 1.1023 1.1581 1.1581 1.0406
1.0406 0.8971 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3095.91928901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07787537
PAW double counting = 5915.13507461 -5853.68461433
entropy T*S EENTRO = 0.01495101
eigenvalues EBANDS = -566.74704368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96605071 eV
energy without entropy = -90.98100172 energy(sigma->0) = -90.97103438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.7610334E-04 (-0.1508676E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0605512 magnetization
Broyden mixing:
rms(total) = 0.34142E-03 rms(broyden)= 0.34082E-03
rms(prec ) = 0.46799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9756
7.4532 4.1223 2.5827 2.5827 1.7795 1.1432 1.1432 1.1835 1.1835 1.1760
1.0139 0.9421 0.7119 0.6415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3095.90446404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07729464
PAW double counting = 5915.36996357 -5853.91963504
entropy T*S EENTRO = 0.01495198
eigenvalues EBANDS = -566.76123323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96612681 eV
energy without entropy = -90.98107879 energy(sigma->0) = -90.97111080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2178214E-04 (-0.8249036E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0606167 magnetization
Broyden mixing:
rms(total) = 0.51851E-03 rms(broyden)= 0.51837E-03
rms(prec ) = 0.65747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9725
7.7010 4.4193 2.5955 2.5955 1.6155 1.6155 0.9819 0.9819 1.1077 1.1077
1.1132 1.1132 0.9407 0.9407 0.7580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3095.89504793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07663696
PAW double counting = 5915.18801010 -5853.73751300
entropy T*S EENTRO = 0.01495092
eigenvalues EBANDS = -566.77018096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96614859 eV
energy without entropy = -90.98109951 energy(sigma->0) = -90.97113223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.1373588E-04 (-0.2350194E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0606209 magnetization
Broyden mixing:
rms(total) = 0.29421E-03 rms(broyden)= 0.29416E-03
rms(prec ) = 0.37665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9912
7.8793 4.7091 2.7458 2.6306 1.9101 1.9101 1.0600 1.0600 1.0671 1.0671
1.1177 1.1177 0.9361 0.9361 0.8558 0.8558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3095.90178526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07703347
PAW double counting = 5915.47488287 -5854.02445456
entropy T*S EENTRO = 0.01495190
eigenvalues EBANDS = -566.76378606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96616233 eV
energy without entropy = -90.98111423 energy(sigma->0) = -90.97114630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1207463E-04 (-0.3864534E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0605574 magnetization
Broyden mixing:
rms(total) = 0.18623E-03 rms(broyden)= 0.18598E-03
rms(prec ) = 0.22268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9776
7.9373 4.9368 2.9005 2.6235 2.1334 1.8806 1.0797 1.0797 1.1243 1.1243
1.1303 1.1303 0.9769 0.9769 0.8854 0.8854 0.8141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3095.91148212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07769913
PAW double counting = 5915.89587659 -5854.44557404
entropy T*S EENTRO = 0.01495181
eigenvalues EBANDS = -566.75464109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96617440 eV
energy without entropy = -90.98112621 energy(sigma->0) = -90.97115834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3037198E-05 (-0.6844189E-07)
number of electron 50.0000019 magnetization
augmentation part 2.0605574 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.52184412
-Hartree energ DENC = -3095.90855122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07754357
PAW double counting = 5915.72691683 -5854.27656926
entropy T*S EENTRO = 0.01495049
eigenvalues EBANDS = -566.75746316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96617744 eV
energy without entropy = -90.98112793 energy(sigma->0) = -90.97116094
--------------------------------------------------------------------------------------------------------
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 -79.6665 2 -79.6476 3 -79.7280 4 -79.7638 5 -93.1584
6 -93.0745 7 -93.2078 8 -93.1269 9 -39.6537 10 -39.6451
11 -39.6925 12 -39.6355 13 -39.7780 14 -39.7765 15 -40.3159
16 -39.6155 17 -39.6690 18 -40.4611
E-fermi : -5.7283 XC(G=0): -2.5725 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3587 2.00000
2 -23.8079 2.00000
3 -23.7969 2.00000
4 -23.2348 2.00000
5 -14.2918 2.00000
6 -13.0504 2.00000
7 -13.0292 2.00000
8 -11.0441 2.00000
9 -10.5151 2.00000
10 -9.9731 2.00000
11 -9.5933 2.00000
12 -9.2715 2.00000
13 -9.2009 2.00000
14 -8.9353 2.00000
15 -8.5421 2.00000
16 -8.4546 2.00000
17 -8.0101 2.00000
18 -7.6359 2.00000
19 -7.5670 2.00000
20 -7.1380 2.00000
21 -6.9313 2.00000
22 -6.6952 2.00000
23 -6.2318 2.00214
24 -6.1623 2.00887
25 -5.8925 1.99053
26 0.1698 0.00000
27 0.3603 0.00000
28 0.4356 0.00000
29 0.6306 0.00000
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31 1.3096 0.00000
32 1.4371 0.00000
33 1.5145 0.00000
34 1.5832 0.00000
35 1.7415 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3591 2.00000
2 -23.8083 2.00000
3 -23.7975 2.00000
4 -23.2354 2.00000
5 -14.2920 2.00000
6 -13.0508 2.00000
7 -13.0294 2.00000
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9 -10.5144 2.00000
10 -9.9732 2.00000
11 -9.5943 2.00000
12 -9.2720 2.00000
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19 -7.5679 2.00000
20 -7.1393 2.00000
21 -6.9324 2.00000
22 -6.6966 2.00000
23 -6.2282 2.00232
24 -6.1633 2.00872
25 -5.8981 2.00326
26 0.3100 0.00000
27 0.3757 0.00000
28 0.4878 0.00000
29 0.6575 0.00000
30 0.7646 0.00000
31 0.9649 0.00000
32 1.3774 0.00000
33 1.5132 0.00000
34 1.6572 0.00000
35 1.7347 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3591 2.00000
2 -23.8085 2.00000
3 -23.7974 2.00000
4 -23.2353 2.00000
5 -14.2911 2.00000
6 -13.0533 2.00000
7 -13.0296 2.00000
8 -11.0414 2.00000
9 -10.4980 2.00000
10 -9.9891 2.00000
11 -9.6059 2.00000
12 -9.2925 2.00000
13 -9.1996 2.00000
14 -8.9350 2.00000
15 -8.5126 2.00000
16 -8.4385 2.00000
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19 -7.5672 2.00000
20 -7.1426 2.00000
21 -6.9262 2.00000
22 -6.7122 2.00000
23 -6.2305 2.00220
24 -6.1770 2.00674
25 -5.8860 1.97413
26 0.2432 0.00000
27 0.4200 0.00000
28 0.5247 0.00000
29 0.6284 0.00000
30 0.9134 0.00000
31 1.1788 0.00000
32 1.2625 0.00000
33 1.5121 0.00000
34 1.5443 0.00000
35 1.6996 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3591 2.00000
2 -23.8084 2.00000
3 -23.7975 2.00000
4 -23.2352 2.00000
5 -14.2920 2.00000
6 -13.0506 2.00000
7 -13.0294 2.00000
8 -11.0447 2.00000
9 -10.5152 2.00000
10 -9.9736 2.00000
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13 -9.2017 2.00000
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20 -7.1392 2.00000
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23 -6.2332 2.00207
24 -6.1636 2.00867
25 -5.8944 1.99495
26 0.2797 0.00000
27 0.4087 0.00000
28 0.5334 0.00000
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31 0.9086 0.00000
32 1.3423 0.00000
33 1.6083 0.00000
34 1.6659 0.00000
35 1.7826 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3591 2.00000
2 -23.8083 2.00000
3 -23.7975 2.00000
4 -23.2352 2.00000
5 -14.2910 2.00000
6 -13.0536 2.00000
7 -13.0295 2.00000
8 -11.0413 2.00000
9 -10.4970 2.00000
10 -9.9888 2.00000
11 -9.6065 2.00000
12 -9.2924 2.00000
13 -9.2002 2.00000
14 -8.9347 2.00000
15 -8.5118 2.00000
16 -8.4394 2.00000
17 -8.0309 2.00000
18 -7.6211 2.00000
19 -7.5674 2.00000
20 -7.1429 2.00000
21 -6.9268 2.00000
22 -6.7123 2.00000
23 -6.2262 2.00242
24 -6.1773 2.00670
25 -5.8910 1.98695
26 0.3436 0.00000
27 0.5136 0.00000
28 0.5608 0.00000
29 0.7025 0.00000
30 0.8854 0.00000
31 0.9332 0.00000
32 1.2951 0.00000
33 1.4196 0.00000
34 1.4616 0.00000
35 1.5877 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3589 2.00000
2 -23.8085 2.00000
3 -23.7975 2.00000
4 -23.2352 2.00000
5 -14.2911 2.00000
6 -13.0534 2.00000
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14 -8.9352 2.00000
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17 -8.0317 2.00000
18 -7.6211 2.00000
19 -7.5672 2.00000
20 -7.1426 2.00000
21 -6.9246 2.00000
22 -6.7121 2.00000
23 -6.2311 2.00217
24 -6.1775 2.00667
25 -5.8871 1.97702
26 0.3476 0.00000
27 0.4109 0.00000
28 0.5560 0.00000
29 0.7000 0.00000
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31 0.9870 0.00000
32 1.2282 0.00000
33 1.3831 0.00000
34 1.5640 0.00000
35 1.6690 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3590 2.00000
2 -23.8084 2.00000
3 -23.7974 2.00000
4 -23.2353 2.00000
5 -14.2920 2.00000
6 -13.0507 2.00000
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8 -11.0447 2.00000
9 -10.5141 2.00000
10 -9.9732 2.00000
11 -9.5942 2.00000
12 -9.2720 2.00000
13 -9.2025 2.00000
14 -8.9354 2.00000
15 -8.5420 2.00000
16 -8.4547 2.00000
17 -8.0110 2.00000
18 -7.6367 2.00000
19 -7.5681 2.00000
20 -7.1395 2.00000
21 -6.9308 2.00000
22 -6.6966 2.00000
23 -6.2291 2.00227
24 -6.1633 2.00871
25 -5.8992 2.00548
26 0.2894 0.00000
27 0.4283 0.00000
28 0.5706 0.00000
29 0.6692 0.00000
30 0.8494 0.00000
31 1.0117 0.00000
32 1.2513 0.00000
33 1.3546 0.00000
34 1.5480 0.00000
35 1.6934 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3586 2.00000
2 -23.8081 2.00000
3 -23.7971 2.00000
4 -23.2349 2.00000
5 -14.2909 2.00000
6 -13.0533 2.00000
7 -13.0293 2.00000
8 -11.0409 2.00000
9 -10.4965 2.00000
10 -9.9885 2.00000
11 -9.6061 2.00000
12 -9.2920 2.00000
13 -9.2005 2.00000
14 -8.9345 2.00000
15 -8.5112 2.00000
16 -8.4383 2.00000
17 -8.0309 2.00000
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19 -7.5669 2.00000
20 -7.1424 2.00000
21 -6.9249 2.00000
22 -6.7117 2.00000
23 -6.2265 2.00241
24 -6.1770 2.00673
25 -5.8914 1.98786
26 0.3726 0.00000
27 0.4951 0.00000
28 0.5729 0.00000
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31 1.1567 0.00000
32 1.2082 0.00000
33 1.3156 0.00000
34 1.4699 0.00000
35 1.5712 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 -16.755 -0.047 -0.023 0.004 0.060 0.029 -0.005
-16.755 20.559 0.060 0.030 -0.005 -0.076 -0.038 0.006
-0.047 0.060 -10.250 0.010 -0.038 12.662 -0.013 0.050
-0.023 0.030 0.010 -10.248 0.059 -0.013 12.659 -0.079
0.004 -0.005 -0.038 0.059 -10.339 0.050 -0.079 12.781
0.060 -0.076 12.662 -0.013 0.050 -15.561 0.017 -0.068
0.029 -0.038 -0.013 12.659 -0.079 0.017 -15.557 0.107
-0.005 0.006 0.050 -0.079 12.781 -0.068 0.107 -15.720
total augmentation occupancy for first ion, spin component: 1
2.999 0.567 0.165 0.078 -0.014 0.067 0.032 -0.006
0.567 0.139 0.155 0.076 -0.013 0.031 0.015 -0.003
0.165 0.155 2.271 -0.026 0.075 0.284 -0.014 0.052
0.078 0.076 -0.026 2.283 -0.114 -0.014 0.285 -0.081
-0.014 -0.013 0.075 -0.114 2.442 0.052 -0.082 0.406
0.067 0.031 0.284 -0.014 0.052 0.040 -0.004 0.015
0.032 0.015 -0.014 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.052 -0.081 0.406 0.015 -0.023 0.075
------------------------ 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 45.02846 1272.78829 -189.29705 -67.90371 -40.10105 -727.65980
Hartree 767.86892 1715.85593 612.18043 -53.13167 -32.79573 -473.85573
E(xc) -204.82483 -204.13700 -204.97123 -0.11084 -0.11930 -0.62341
Local -1393.44468 -3548.07937 -1009.04882 120.77568 70.48639 1178.10464
n-local 14.52121 14.42194 15.90444 0.54044 0.95685 0.01492
augment 7.67099 6.97429 7.75043 -0.04713 -0.07703 0.78822
Kinetic 753.38532 734.76510 756.41260 -1.62974 1.15942 23.55262
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2615357 0.1222268 -3.5361390 -1.5069735 -0.4904489 0.3214658
in kB -3.6233812 0.1958290 -5.6655218 -2.4144388 -0.7857861 0.5150453
external PRESSURE = -3.0310247 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
-----------------------------------------------------------------------------------------------
-.362E+02 0.199E+03 0.706E+02 0.378E+02 -.219E+03 -.801E+02 -.167E+01 0.195E+02 0.971E+01 -.247E-04 -.141E-03 0.688E-04
-.112E+03 -.408E+02 0.172E+03 0.112E+03 0.417E+02 -.191E+03 0.405E+00 -.111E+01 0.193E+02 0.120E-03 -.802E-04 -.195E-03
0.638E+02 0.699E+02 -.193E+03 -.572E+02 -.762E+02 0.211E+03 -.672E+01 0.628E+01 -.183E+02 0.704E-04 -.222E-03 0.272E-03
0.941E+02 -.149E+03 -.449E+00 -.106E+03 0.158E+03 -.626E+01 0.116E+02 -.898E+01 0.666E+01 -.102E-03 0.268E-03 0.163E-03
0.120E+03 0.140E+03 -.104E+02 -.123E+03 -.142E+03 0.105E+02 0.259E+01 0.211E+01 -.112E+00 0.280E-04 0.301E-04 0.125E-03
-.174E+03 0.758E+02 0.385E+02 0.177E+03 -.757E+02 -.385E+02 -.314E+01 -.126E+00 0.848E-02 -.693E-04 0.787E-04 -.673E-04
0.111E+03 -.831E+02 -.143E+03 -.112E+03 0.842E+02 0.145E+03 0.174E+01 -.127E+01 -.240E+01 0.928E-04 -.545E-04 -.248E-04
-.795E+02 -.156E+03 0.553E+02 0.830E+02 0.158E+03 -.568E+02 -.333E+01 -.198E+01 0.139E+01 -.671E-04 -.903E-04 0.664E-05
0.116E+02 0.420E+02 -.284E+02 -.117E+02 -.446E+02 0.302E+02 0.951E-01 0.259E+01 -.187E+01 -.655E-05 -.251E-04 0.668E-05
0.462E+02 0.139E+02 0.272E+02 -.485E+02 -.137E+02 -.290E+02 0.241E+01 -.170E+00 0.195E+01 -.211E-05 -.118E-04 0.122E-04
-.325E+02 0.233E+02 0.394E+02 0.339E+02 -.247E+02 -.420E+02 -.138E+01 0.129E+01 0.263E+01 0.880E-05 -.241E-04 -.372E-04
-.462E+02 0.570E+01 -.296E+02 0.482E+02 -.552E+01 0.321E+02 -.198E+01 -.341E+00 -.241E+01 0.159E-04 0.357E-05 0.249E-04
0.516E+02 -.137E+02 -.118E+02 -.548E+02 0.142E+02 0.116E+02 0.316E+01 -.456E+00 0.126E+00 -.322E-04 -.287E-05 0.339E-04
-.575E+01 -.227E+02 -.493E+02 0.702E+01 0.239E+02 0.521E+02 -.121E+01 -.119E+01 -.273E+01 0.132E-04 0.195E-04 0.463E-04
0.576E+01 -.303E+02 0.289E+02 -.440E+01 0.332E+02 -.329E+02 -.156E+01 -.250E+01 0.411E+01 0.150E-04 0.208E-04 0.359E-04
-.299E+01 -.315E+02 0.446E+02 0.248E+01 0.331E+02 -.473E+02 0.309E+00 -.158E+01 0.280E+01 0.212E-04 0.405E-04 -.435E-04
-.402E+02 -.330E+02 -.196E+02 0.424E+02 0.344E+02 0.214E+02 -.213E+01 -.151E+01 -.180E+01 0.451E-06 0.297E-04 0.107E-04
0.242E+02 -.219E+02 -.639E+01 -.261E+02 0.198E+02 0.104E+02 0.172E+01 0.252E+01 -.410E+01 0.174E-04 0.181E-04 0.358E-04
-----------------------------------------------------------------------------------------------
-.892E+00 -.130E+02 -.150E+02 -.426E-13 0.249E-13 -.711E-14 0.895E+00 0.130E+02 0.149E+02 0.998E-04 -.144E-03 0.475E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70656 2.18538 4.83458 -0.057589 0.073808 0.135062
5.49784 4.63827 4.02854 0.191448 -0.176487 -0.082677
3.32176 3.55375 6.74224 -0.046341 -0.069347 0.069196
3.67564 5.88424 5.50306 -0.078200 -0.014983 -0.052259
3.32313 2.25087 5.73217 -0.023224 -0.105169 -0.024018
5.99110 3.13246 4.42943 0.037608 -0.088780 0.038317
2.97948 5.16132 6.80285 0.110044 -0.111282 -0.145954
5.01000 6.10272 4.55937 0.150085 -0.000770 -0.118598
3.27464 1.04088 6.59563 -0.015285 0.006486 -0.071770
2.15459 2.33816 4.79655 0.128210 -0.019726 0.101984
6.62766 2.53500 3.23301 0.042244 -0.079066 0.004424
6.92769 3.28038 5.57947 0.025701 -0.165366 0.038499
1.51094 5.37509 6.73776 -0.027214 0.020452 -0.064954
3.54104 5.71228 8.06110 0.058623 -0.014922 0.034509
3.47521 8.13390 4.18802 -0.200477 0.354040 0.050923
4.83257 6.84278 3.28528 -0.204242 -0.026374 0.118351
6.01671 6.79529 5.40471 0.130828 -0.045833 0.051302
3.23432 7.76241 4.79680 -0.222219 0.463320 -0.082338
-----------------------------------------------------------------------------------
total drift: 0.003101 0.015517 -0.019001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9661774396 eV
energy without entropy= -90.9811279260 energy(sigma->0) = -90.97116094
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.966 0.005 4.209
2 1.237 2.983 0.005 4.225
3 1.237 2.970 0.005 4.213
4 1.234 2.981 0.005 4.220
5 0.672 0.950 0.299 1.922
6 0.674 0.963 0.309 1.945
7 0.673 0.958 0.306 1.937
8 0.674 0.959 0.310 1.942
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.151
11 0.153 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 0.159 0.001 0.000 0.161
16 0.153 0.001 0.000 0.154
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): 161.392
User time (sec): 160.496
System time (sec): 0.896
Elapsed time (sec): 161.605
Maximum memory used (kb): 892436.
Average memory used (kb): N/A
Minor page faults: 174327
Major page faults: 0
Voluntary context switches: 3412