iterations/neb0_image04_iter22_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 21:29:23
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 0.470 0.227 0.482- 5 1.66 6 1.66
2 0.543 0.476 0.389- 6 1.70 8 1.72
3 0.331 0.376 0.662- 7 1.62 5 1.65
4 0.326 0.633 0.580- 18 0.95 7 1.69
5 0.332 0.238 0.573- 10 1.51 9 1.51 3 1.65 1 1.66
6 0.598 0.323 0.437- 12 1.52 11 1.52 1 1.66 2 1.70
7 0.278 0.524 0.700- 14 1.47 13 1.48 3 1.62 4 1.69
8 0.510 0.644 0.402- 16 1.47 17 1.49 15 1.68 2 1.72
9 0.330 0.115 0.661- 5 1.51
10 0.215 0.235 0.478- 5 1.51
11 0.666 0.241 0.328- 6 1.52
12 0.693 0.330 0.554- 6 1.52
13 0.131 0.514 0.708- 7 1.48
14 0.341 0.555 0.829- 7 1.47
15 0.379 0.749 0.389- 8 1.68
16 0.567 0.690 0.276- 8 1.47
17 0.583 0.678 0.526- 8 1.49
18 0.317 0.725 0.556- 4 0.95
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)
0.469943630 0.227260370 0.482176150
0.542992800 0.475796740 0.388573960
0.331332960 0.376406520 0.662087900
0.325888520 0.633329170 0.580491900
0.331971440 0.237528890 0.573082890
0.597779850 0.322532450 0.436639750
0.277824440 0.524107540 0.699977900
0.509548700 0.643501560 0.401921570
0.329523120 0.114804210 0.661491680
0.214817350 0.235232610 0.478354770
0.666105640 0.241418790 0.327824410
0.693440260 0.330103240 0.553893560
0.130928380 0.513501610 0.708257640
0.341378920 0.554560180 0.829242530
0.378910760 0.749120030 0.389171550
0.567107040 0.690424010 0.275523450
0.583293620 0.678190220 0.526374500
0.317298720 0.724699830 0.555971900
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)
0.46994363 0.22726037 0.48217615
0.54299280 0.47579674 0.38857396
0.33133296 0.37640652 0.66208790
0.32588852 0.63332917 0.58049190
0.33197144 0.23752889 0.57308289
0.59777985 0.32253245 0.43663975
0.27782444 0.52410754 0.69997790
0.50954870 0.64350156 0.40192157
0.32952312 0.11480421 0.66149168
0.21481735 0.23523261 0.47835477
0.66610564 0.24141879 0.32782441
0.69344026 0.33010324 0.55389356
0.13092838 0.51350161 0.70825764
0.34137892 0.55456018 0.82924253
0.37891076 0.74912003 0.38917155
0.56710704 0.69042401 0.27552345
0.58329362 0.67819022 0.52637450
0.31729872 0.72469983 0.55597190
position of ions in cartesian coordinates (Angst):
4.69943630 2.27260370 4.82176150
5.42992800 4.75796740 3.88573960
3.31332960 3.76406520 6.62087900
3.25888520 6.33329170 5.80491900
3.31971440 2.37528890 5.73082890
5.97779850 3.22532450 4.36639750
2.77824440 5.24107540 6.99977900
5.09548700 6.43501560 4.01921570
3.29523120 1.14804210 6.61491680
2.14817350 2.35232610 4.78354770
6.66105640 2.41418790 3.27824410
6.93440260 3.30103240 5.53893560
1.30928380 5.13501610 7.08257640
3.41378920 5.54560180 8.29242530
3.78910760 7.49120030 3.89171550
5.67107040 6.90424010 2.75523450
5.83293620 6.78190220 5.26374500
3.17298720 7.24699830 5.55971900
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1335
Maximum index for augmentation-charges 4072 (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) : 0.3641206E+03 (-0.1428414E+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 = 958.54595267
-Hartree energ DENC = -2759.79835854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74895252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01253368
eigenvalues EBANDS = -267.08827170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.12055928 eV
energy without entropy = 364.13309295 energy(sigma->0) = 364.12473717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3590675E+03 (-0.3465311E+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 = 958.54595267
-Hartree energ DENC = -2759.79835854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74895252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00843923
eigenvalues EBANDS = -626.17672557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.05307831 eV
energy without entropy = 5.04463908 energy(sigma->0) = 5.05026523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9902731E+02 (-0.9861651E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2759.79835854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74895252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01256326
eigenvalues EBANDS = -725.20816256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.97423466 eV
energy without entropy = -93.98679792 energy(sigma->0) = -93.97842241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4642589E+01 (-0.4628578E+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 = 958.54595267
-Hartree energ DENC = -2759.79835854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74895252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159735
eigenvalues EBANDS = -729.84978612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.61682412 eV
energy without entropy = -98.62842147 energy(sigma->0) = -98.62068990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9788400E-01 (-0.9783474E-01)
number of electron 49.9999995 magnetization
augmentation part 2.6822563 magnetization
Broyden mixing:
rms(total) = 0.21604E+01 rms(broyden)= 0.21592E+01
rms(prec ) = 0.26763E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2759.79835854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74895252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159696
eigenvalues EBANDS = -729.94766973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.71470812 eV
energy without entropy = -98.72630508 energy(sigma->0) = -98.71857377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8456317E+01 (-0.3082228E+01)
number of electron 49.9999996 magnetization
augmentation part 2.1114946 magnetization
Broyden mixing:
rms(total) = 0.11209E+01 rms(broyden)= 0.11205E+01
rms(prec ) = 0.12546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
1.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2860.56862162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.34571025
PAW double counting = 2998.45507115 -2936.80636733
entropy T*S EENTRO = 0.02401557
eigenvalues EBANDS = -625.88930288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25839100 eV
energy without entropy = -90.28240657 energy(sigma->0) = -90.26639619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7793825E+00 (-0.1650602E+00)
number of electron 49.9999996 magnetization
augmentation part 2.0282733 magnetization
Broyden mixing:
rms(total) = 0.47437E+00 rms(broyden)= 0.47431E+00
rms(prec ) = 0.58388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2401
1.1321 1.3481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2883.71979795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.22322582
PAW double counting = 4430.96439048 -4369.39695403
entropy T*S EENTRO = 0.02545962
eigenvalues EBANDS = -603.75643635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47900854 eV
energy without entropy = -89.50446816 energy(sigma->0) = -89.48749508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3809591E+00 (-0.5829531E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0493705 magnetization
Broyden mixing:
rms(total) = 0.16987E+00 rms(broyden)= 0.16986E+00
rms(prec ) = 0.23329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
2.1551 1.0966 1.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2898.18325449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41202415
PAW double counting = 5046.95672015 -4985.38627730
entropy T*S EENTRO = 0.02520795
eigenvalues EBANDS = -590.10357379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09804947 eV
energy without entropy = -89.12325742 energy(sigma->0) = -89.10645212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9137216E-01 (-0.1346515E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0500663 magnetization
Broyden mixing:
rms(total) = 0.44355E-01 rms(broyden)= 0.44330E-01
rms(prec ) = 0.88463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
2.3659 1.0790 1.0790 1.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2914.23872508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42183857
PAW double counting = 5291.37053539 -5229.85759417
entropy T*S EENTRO = 0.02564680
eigenvalues EBANDS = -574.90948269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.00667731 eV
energy without entropy = -89.03232410 energy(sigma->0) = -89.01522624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8869783E-02 (-0.3350185E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0421952 magnetization
Broyden mixing:
rms(total) = 0.29327E-01 rms(broyden)= 0.29316E-01
rms(prec ) = 0.56199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5602
2.3242 2.3242 0.9241 1.1141 1.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2922.00619644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.75385696
PAW double counting = 5318.09129390 -5256.59034082
entropy T*S EENTRO = 0.02549858
eigenvalues EBANDS = -567.45302358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.99780752 eV
energy without entropy = -89.02330611 energy(sigma->0) = -89.00630705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3527612E-02 (-0.7553474E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0466153 magnetization
Broyden mixing:
rms(total) = 0.12177E-01 rms(broyden)= 0.12170E-01
rms(prec ) = 0.31732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
2.5199 2.3849 1.1184 1.1184 0.9868 0.9868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2924.53587567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.75027765
PAW double counting = 5264.69547199 -5203.16209658
entropy T*S EENTRO = 0.02537228
eigenvalues EBANDS = -564.95558868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.00133513 eV
energy without entropy = -89.02670741 energy(sigma->0) = -89.00979256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2098884E-02 (-0.1436655E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0457241 magnetization
Broyden mixing:
rms(total) = 0.96533E-02 rms(broyden)= 0.96518E-02
rms(prec ) = 0.22601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6215
3.0063 2.5755 1.4139 0.9473 1.2257 1.0910 1.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2926.72771298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82075898
PAW double counting = 5269.06626225 -5207.52900290
entropy T*S EENTRO = 0.02548997
eigenvalues EBANDS = -562.84033320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.00343402 eV
energy without entropy = -89.02892399 energy(sigma->0) = -89.01193068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 727
total energy-change (2. order) :-0.4387228E-02 (-0.2167701E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0455416 magnetization
Broyden mixing:
rms(total) = 0.66846E-02 rms(broyden)= 0.66809E-02
rms(prec ) = 0.12663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6902
3.5631 2.4411 2.2489 0.9274 1.1169 1.1169 1.0535 1.0535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2928.57365951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83681994
PAW double counting = 5260.64589427 -5199.09775879
entropy T*S EENTRO = 0.02547961
eigenvalues EBANDS = -561.02570063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.00782125 eV
energy without entropy = -89.03330085 energy(sigma->0) = -89.01631445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) :-0.3069358E-02 (-0.6071406E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0447790 magnetization
Broyden mixing:
rms(total) = 0.31944E-02 rms(broyden)= 0.31931E-02
rms(prec ) = 0.67765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7940
4.6442 2.6921 2.2996 1.1109 1.1109 1.1896 1.1896 0.9087 1.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2929.54281925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86095863
PAW double counting = 5268.68949899 -5207.14259051
entropy T*S EENTRO = 0.02548952
eigenvalues EBANDS = -560.08253185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01089061 eV
energy without entropy = -89.03638012 energy(sigma->0) = -89.01938711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2437082E-02 (-0.6046258E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0447608 magnetization
Broyden mixing:
rms(total) = 0.39746E-02 rms(broyden)= 0.39724E-02
rms(prec ) = 0.57970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7989
5.4085 2.6669 2.2842 1.4341 0.9609 0.9609 1.0905 1.0905 1.0463 1.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2929.79633339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85412523
PAW double counting = 5265.96344261 -5204.41725279
entropy T*S EENTRO = 0.02547402
eigenvalues EBANDS = -559.82388723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01332769 eV
energy without entropy = -89.03880171 energy(sigma->0) = -89.02181903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.7448893E-03 (-0.1696368E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0446839 magnetization
Broyden mixing:
rms(total) = 0.15052E-02 rms(broyden)= 0.15036E-02
rms(prec ) = 0.28019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8668
5.9380 2.9199 2.4400 1.7113 1.1013 1.1013 1.1442 1.1442 1.2415 0.9185
0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2929.80517384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85053149
PAW double counting = 5266.17848854 -5204.63176385
entropy T*S EENTRO = 0.02547517
eigenvalues EBANDS = -559.81273395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01407258 eV
energy without entropy = -89.03954774 energy(sigma->0) = -89.02256430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1033991E-02 (-0.1832641E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0449959 magnetization
Broyden mixing:
rms(total) = 0.17768E-02 rms(broyden)= 0.17759E-02
rms(prec ) = 0.23961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9325
6.8578 3.3365 2.5748 2.1150 1.3602 0.9860 0.9860 1.0771 1.0771 0.9067
0.9562 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2929.80511403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84599382
PAW double counting = 5265.47664629 -5203.92928733
entropy T*S EENTRO = 0.02548805
eigenvalues EBANDS = -559.80993724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01510657 eV
energy without entropy = -89.04059461 energy(sigma->0) = -89.02360258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.2324238E-03 (-0.1544592E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0450316 magnetization
Broyden mixing:
rms(total) = 0.12474E-02 rms(broyden)= 0.12473E-02
rms(prec ) = 0.16411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9603
7.2326 3.6582 2.5509 2.2679 1.4509 1.1052 1.1052 1.0984 1.0984 1.0428
1.0428 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2929.79204871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84488871
PAW double counting = 5265.53268380 -5203.98540138
entropy T*S EENTRO = 0.02548957
eigenvalues EBANDS = -559.82205485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01533899 eV
energy without entropy = -89.04082856 energy(sigma->0) = -89.02383551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1478044E-03 (-0.6662259E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0449633 magnetization
Broyden mixing:
rms(total) = 0.94027E-03 rms(broyden)= 0.93899E-03
rms(prec ) = 0.12316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9349
7.2677 3.8188 2.4214 2.4214 1.1265 1.1265 1.3722 1.3722 1.1456 1.1456
1.0413 1.0413 0.9494 0.8391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2929.79065670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84504916
PAW double counting = 5265.98167287 -5204.43469200
entropy T*S EENTRO = 0.02548710
eigenvalues EBANDS = -559.82345109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01548680 eV
energy without entropy = -89.04097389 energy(sigma->0) = -89.02398250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.6128379E-04 (-0.1337876E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0449051 magnetization
Broyden mixing:
rms(total) = 0.24504E-03 rms(broyden)= 0.24421E-03
rms(prec ) = 0.34584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9542
7.5591 4.1334 2.7161 2.4340 1.8466 1.0944 1.0944 1.1260 1.1260 1.1435
1.1435 0.8897 1.0662 0.9697 0.9697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2929.78615305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84502349
PAW double counting = 5266.04742265 -5204.50048822
entropy T*S EENTRO = 0.02548470
eigenvalues EBANDS = -559.82794152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01554808 eV
energy without entropy = -89.04103278 energy(sigma->0) = -89.02404298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.2537177E-04 (-0.4597562E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0448860 magnetization
Broyden mixing:
rms(total) = 0.19447E-03 rms(broyden)= 0.19432E-03
rms(prec ) = 0.26136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9596
7.6903 4.4347 2.7818 2.5557 1.9380 1.1503 1.1503 1.4285 1.1572 1.1572
1.1130 1.1130 0.9461 0.9461 0.8956 0.8956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2929.78777003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84530570
PAW double counting = 5266.09181974 -5204.54491742
entropy T*S EENTRO = 0.02548532
eigenvalues EBANDS = -559.82660063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01557345 eV
energy without entropy = -89.04105878 energy(sigma->0) = -89.02406856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1325490E-04 (-0.2167621E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0449025 magnetization
Broyden mixing:
rms(total) = 0.13937E-03 rms(broyden)= 0.13926E-03
rms(prec ) = 0.17680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9585
7.8137 4.8367 2.9027 2.5399 2.1834 1.6063 1.1389 1.1389 1.1317 1.1317
1.0973 1.0973 1.0424 1.0424 0.9104 0.8406 0.8406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2929.78317823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84512086
PAW double counting = 5266.01873543 -5204.47181829
entropy T*S EENTRO = 0.02548517
eigenvalues EBANDS = -559.83103551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01558671 eV
energy without entropy = -89.04107188 energy(sigma->0) = -89.02408176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.4143000E-05 (-0.5893340E-07)
number of electron 49.9999995 magnetization
augmentation part 2.0449025 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.54595267
-Hartree energ DENC = -2929.78447222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84517094
PAW double counting = 5265.92905606 -5204.38216239
entropy T*S EENTRO = 0.02548510
eigenvalues EBANDS = -559.82977220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01559085 eV
energy without entropy = -89.04107595 energy(sigma->0) = -89.02408588
--------------------------------------------------------------------------------------------------------
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 -79.5073 2 -79.3330 3 -79.9231 4 -80.0195 5 -93.2570
6 -93.1696 7 -93.2988 8 -93.0304 9 -39.6786 10 -39.5791
11 -39.4702 12 -39.3688 13 -39.8181 14 -39.7785 15 -39.1743
16 -39.4176 17 -39.4925 18 -44.5400
E-fermi : -5.4920 XC(G=0): -2.6438 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4455 2.00000
2 -24.0091 2.00000
3 -23.5162 2.00000
4 -22.9174 2.00000
5 -14.3437 2.00000
6 -13.3847 2.00000
7 -12.8478 2.00000
8 -11.6701 2.00000
9 -10.3879 2.00000
10 -10.0225 2.00000
11 -9.3936 2.00000
12 -9.1778 2.00000
13 -8.7428 2.00000
14 -8.6827 2.00000
15 -8.3567 2.00000
16 -8.0724 2.00000
17 -7.8631 2.00000
18 -7.3600 2.00000
19 -7.2432 2.00000
20 -6.9498 2.00000
21 -6.8146 2.00000
22 -6.1801 2.00001
23 -6.1279 2.00007
24 -5.7537 2.06901
25 -5.6370 1.93650
26 -0.7391 -0.00000
27 0.0710 0.00000
28 0.3630 0.00000
29 0.5852 0.00000
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31 1.0373 0.00000
32 1.2981 0.00000
33 1.4866 0.00000
34 1.5911 0.00000
35 1.6725 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4460 2.00000
2 -24.0097 2.00000
3 -23.5167 2.00000
4 -22.9180 2.00000
5 -14.3440 2.00000
6 -13.3851 2.00000
7 -12.8482 2.00000
8 -11.6707 2.00000
9 -10.3863 2.00000
10 -10.0237 2.00000
11 -9.3949 2.00000
12 -9.1788 2.00000
13 -8.7417 2.00000
14 -8.6838 2.00000
15 -8.3568 2.00000
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18 -7.3607 2.00000
19 -7.2445 2.00000
20 -6.9512 2.00000
21 -6.8164 2.00000
22 -6.1783 2.00001
23 -6.1279 2.00007
24 -5.7570 2.06823
25 -5.6390 1.94284
26 -0.7284 -0.00000
27 0.2320 0.00000
28 0.3641 0.00000
29 0.6256 0.00000
30 0.6783 0.00000
31 0.8962 0.00000
32 1.0856 0.00000
33 1.4528 0.00000
34 1.5710 0.00000
35 1.6613 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4461 2.00000
2 -24.0097 2.00000
3 -23.5166 2.00000
4 -22.9180 2.00000
5 -14.3428 2.00000
6 -13.3862 2.00000
7 -12.8501 2.00000
8 -11.6698 2.00000
9 -10.3819 2.00000
10 -10.0229 2.00000
11 -9.3939 2.00000
12 -9.1895 2.00000
13 -8.7413 2.00000
14 -8.6827 2.00000
15 -8.3590 2.00000
16 -8.0754 2.00000
17 -7.8630 2.00000
18 -7.3583 2.00000
19 -7.2400 2.00000
20 -6.9453 2.00000
21 -6.8123 2.00000
22 -6.1817 2.00001
23 -6.1303 2.00006
24 -5.7611 2.06714
25 -5.6331 1.92333
26 -0.7063 -0.00000
27 0.0576 0.00000
28 0.3132 0.00000
29 0.5789 0.00000
30 0.7809 0.00000
31 0.9553 0.00000
32 1.2187 0.00000
33 1.3896 0.00000
34 1.4974 0.00000
35 1.6897 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4460 2.00000
2 -24.0097 2.00000
3 -23.5166 2.00000
4 -22.9179 2.00000
5 -14.3441 2.00000
6 -13.3849 2.00000
7 -12.8481 2.00000
8 -11.6708 2.00000
9 -10.3876 2.00000
10 -10.0231 2.00000
11 -9.3943 2.00000
12 -9.1778 2.00000
13 -8.7427 2.00000
14 -8.6846 2.00000
15 -8.3565 2.00000
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17 -7.8641 2.00000
18 -7.3606 2.00000
19 -7.2439 2.00000
20 -6.9509 2.00000
21 -6.8147 2.00000
22 -6.1828 2.00001
23 -6.1282 2.00007
24 -5.7539 2.06895
25 -5.6373 1.93762
26 -0.7395 -0.00000
27 0.2026 0.00000
28 0.3628 0.00000
29 0.5210 0.00000
30 0.7604 0.00000
31 1.0493 0.00000
32 1.1310 0.00000
33 1.3631 0.00000
34 1.5567 0.00000
35 1.6826 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4460 2.00000
2 -24.0096 2.00000
3 -23.5166 2.00000
4 -22.9180 2.00000
5 -14.3427 2.00000
6 -13.3863 2.00000
7 -12.8501 2.00000
8 -11.6699 2.00000
9 -10.3801 2.00000
10 -10.0234 2.00000
11 -9.3948 2.00000
12 -9.1900 2.00000
13 -8.7396 2.00000
14 -8.6833 2.00000
15 -8.3586 2.00000
16 -8.0755 2.00000
17 -7.8639 2.00000
18 -7.3580 2.00000
19 -7.2403 2.00000
20 -6.9458 2.00000
21 -6.8135 2.00000
22 -6.1791 2.00001
23 -6.1295 2.00006
24 -5.7637 2.06635
25 -5.6346 1.92867
26 -0.7019 -0.00000
27 0.1482 0.00000
28 0.4228 0.00000
29 0.5355 0.00000
30 0.8597 0.00000
31 0.9300 0.00000
32 1.0995 0.00000
33 1.2695 0.00000
34 1.4373 0.00000
35 1.5702 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4460 2.00000
2 -24.0097 2.00000
3 -23.5166 2.00000
4 -22.9180 2.00000
5 -14.3428 2.00000
6 -13.3862 2.00000
7 -12.8501 2.00000
8 -11.6699 2.00000
9 -10.3813 2.00000
10 -10.0230 2.00000
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12 -9.1891 2.00000
13 -8.7407 2.00000
14 -8.6843 2.00000
15 -8.3582 2.00000
16 -8.0757 2.00000
17 -7.8633 2.00000
18 -7.3579 2.00000
19 -7.2399 2.00000
20 -6.9455 2.00000
21 -6.8116 2.00000
22 -6.1836 2.00001
23 -6.1299 2.00006
24 -5.7607 2.06725
25 -5.6326 1.92171
26 -0.7109 -0.00000
27 0.0915 0.00000
28 0.3996 0.00000
29 0.6132 0.00000
30 0.8820 0.00000
31 0.8954 0.00000
32 1.1009 0.00000
33 1.3044 0.00000
34 1.3655 0.00000
35 1.5970 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4460 2.00000
2 -24.0096 2.00000
3 -23.5166 2.00000
4 -22.9179 2.00000
5 -14.3440 2.00000
6 -13.3850 2.00000
7 -12.8481 2.00000
8 -11.6708 2.00000
9 -10.3858 2.00000
10 -10.0238 2.00000
11 -9.3952 2.00000
12 -9.1784 2.00000
13 -8.7409 2.00000
14 -8.6852 2.00000
15 -8.3561 2.00000
16 -8.0733 2.00000
17 -7.8648 2.00000
18 -7.3605 2.00000
19 -7.2440 2.00000
20 -6.9514 2.00000
21 -6.8160 2.00000
22 -6.1802 2.00001
23 -6.1274 2.00007
24 -5.7567 2.06831
25 -5.6385 1.94150
26 -0.7295 -0.00000
27 0.2995 0.00000
28 0.3884 0.00000
29 0.5937 0.00000
30 0.7979 0.00000
31 0.9143 0.00000
32 1.1332 0.00000
33 1.2878 0.00000
34 1.5078 0.00000
35 1.5771 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4456 2.00000
2 -24.0093 2.00000
3 -23.5162 2.00000
4 -22.9176 2.00000
5 -14.3425 2.00000
6 -13.3860 2.00000
7 -12.8497 2.00000
8 -11.6697 2.00000
9 -10.3794 2.00000
10 -10.0232 2.00000
11 -9.3948 2.00000
12 -9.1894 2.00000
13 -8.7386 2.00000
14 -8.6844 2.00000
15 -8.3575 2.00000
16 -8.0754 2.00000
17 -7.8637 2.00000
18 -7.3572 2.00000
19 -7.2395 2.00000
20 -6.9453 2.00000
21 -6.8124 2.00000
22 -6.1805 2.00001
23 -6.1284 2.00007
24 -5.7628 2.06662
25 -5.6337 1.92537
26 -0.7052 -0.00000
27 0.1633 0.00000
28 0.4691 0.00000
29 0.5490 0.00000
30 0.9185 0.00000
31 1.0198 0.00000
32 1.2157 0.00000
33 1.2566 0.00000
34 1.3189 0.00000
35 1.5824 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
13.649 -16.722 -0.049 -0.022 0.006 0.062 0.028 -0.007
-16.722 20.517 0.062 0.028 -0.008 -0.079 -0.035 0.010
-0.049 0.062 -10.220 0.012 -0.035 12.621 -0.016 0.047
-0.022 0.028 0.012 -10.219 0.062 -0.016 12.619 -0.083
0.006 -0.008 -0.035 0.062 -10.303 0.047 -0.083 12.731
0.062 -0.079 12.621 -0.016 0.047 -15.503 0.021 -0.063
0.028 -0.035 -0.016 12.619 -0.083 0.021 -15.501 0.111
-0.007 0.010 0.047 -0.083 12.731 -0.063 0.111 -15.651
total augmentation occupancy for first ion, spin component: 1
2.984 0.558 0.166 0.073 -0.019 0.067 0.030 -0.008
0.558 0.137 0.161 0.072 -0.020 0.032 0.014 -0.004
0.166 0.161 2.257 -0.018 0.068 0.282 -0.015 0.048
0.073 0.072 -0.018 2.278 -0.112 -0.015 0.285 -0.084
-0.019 -0.020 0.068 -0.112 2.429 0.048 -0.084 0.398
0.067 0.032 0.282 -0.015 0.048 0.040 -0.005 0.014
0.030 0.014 -0.015 0.285 -0.084 -0.005 0.042 -0.023
-0.008 -0.004 0.048 -0.084 0.398 0.014 -0.023 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -88.01615 1234.88739 -188.32741 -108.30394 -76.49196 -653.46737
Hartree 694.95072 1601.02527 633.80780 -62.47616 -42.53658 -461.80521
E(xc) -203.48512 -202.27562 -203.58694 -0.13761 -0.23807 -0.53714
Local -1197.09128 -3372.14812 -1040.96294 166.68099 112.43888 1100.11308
n-local 13.09295 13.50323 15.26589 -1.81509 0.55384 1.17226
augment 8.27605 5.76426 8.29487 0.60593 0.37145 0.53410
Kinetic 759.60282 700.89203 764.49907 9.41857 7.37048 12.62113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.1369644 -10.8185133 -3.4766073 3.9726858 1.4680443 -1.3691524
in kB -8.2303278 -17.3331767 -5.5701414 6.3649471 2.3520673 -2.1936250
external PRESSURE = -10.3778820 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
-----------------------------------------------------------------------------------------------
-.366E+02 0.187E+03 0.625E+02 0.390E+02 -.207E+03 -.715E+02 -.261E+01 0.203E+02 0.920E+01 0.988E-04 -.760E-03 -.112E-03
-.712E+02 -.375E+02 0.136E+03 0.698E+02 0.366E+02 -.148E+03 0.945E+00 0.592E+00 0.119E+02 0.154E-03 0.303E-03 -.198E-03
0.380E+02 0.592E+02 -.145E+03 -.271E+02 -.634E+02 0.155E+03 -.106E+02 0.340E+01 -.106E+02 -.123E-03 -.114E-03 0.428E-04
0.602E+02 -.123E+03 -.422E+01 -.485E+02 0.103E+03 -.704E+01 -.118E+02 0.179E+02 0.123E+02 0.189E-03 0.403E-03 -.241E-03
0.114E+03 0.135E+03 -.189E+02 -.117E+03 -.138E+03 0.175E+02 0.243E+01 0.241E+01 0.107E+01 0.179E-03 -.294E-03 -.209E-03
-.163E+03 0.521E+02 0.395E+02 0.167E+03 -.555E+02 -.377E+02 -.387E+01 0.403E+01 -.188E+01 -.559E-04 -.439E-03 0.471E-04
0.994E+02 -.646E+02 -.139E+03 -.102E+03 0.635E+02 0.144E+03 0.288E+01 0.213E+01 -.550E+01 -.108E-04 0.258E-03 -.292E-04
-.178E+02 -.126E+03 0.564E+02 0.261E+02 0.133E+03 -.578E+02 -.832E+01 -.678E+01 0.149E+01 -.771E-04 0.494E-03 -.747E-04
0.102E+02 0.401E+02 -.282E+02 -.102E+02 -.421E+02 0.299E+02 0.337E-01 0.249E+01 -.174E+01 -.286E-05 -.637E-04 -.308E-04
0.444E+02 0.156E+02 0.265E+02 -.466E+02 -.156E+02 -.282E+02 0.236E+01 0.725E-01 0.196E+01 -.670E-05 -.457E-04 -.588E-05
-.316E+02 0.254E+02 0.340E+02 0.327E+02 -.265E+02 -.360E+02 -.136E+01 0.169E+01 0.210E+01 0.237E-04 -.842E-04 -.105E-04
-.434E+02 0.526E+01 -.283E+02 0.450E+02 -.490E+01 0.303E+02 -.191E+01 -.852E-01 -.233E+01 0.445E-04 -.395E-04 0.100E-04
0.508E+02 -.397E+01 -.160E+02 -.543E+02 0.393E+01 0.162E+02 0.322E+01 0.296E+00 -.186E+00 -.386E-04 -.590E-05 0.254E-04
-.847E+01 -.150E+02 -.496E+02 0.996E+01 0.159E+02 0.527E+02 -.144E+01 -.617E+00 -.288E+01 0.575E-05 0.361E-04 0.347E-04
0.178E+02 -.325E+02 0.246E+02 -.182E+02 0.324E+02 -.249E+02 0.149E+01 -.139E+01 0.343E+00 0.647E-04 0.543E-04 0.129E-04
-.184E+02 -.247E+02 0.384E+02 0.201E+02 0.259E+02 -.416E+02 -.119E+01 -.104E+01 0.279E+01 -.116E-04 0.800E-04 0.272E-04
-.345E+02 -.268E+02 -.246E+02 0.360E+02 0.278E+02 0.271E+02 -.155E+01 -.642E+00 -.265E+01 -.396E-04 0.770E-04 -.422E-04
0.208E+02 -.102E+03 0.176E+02 -.219E+02 0.111E+03 -.200E+02 0.655E+00 -.856E+01 0.254E+01 0.584E-04 -.764E-04 0.236E-05
-----------------------------------------------------------------------------------------------
0.306E+02 -.363E+02 -.179E+02 0.391E-13 0.711E-13 -.711E-13 -.306E+02 0.363E+02 0.179E+02 0.453E-03 -.217E-03 -.752E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69944 2.27260 4.82176 -0.206374 0.329957 0.204065
5.42993 4.75797 3.88574 -0.475429 -0.271783 0.310091
3.31333 3.76407 6.62088 0.347087 -0.804562 -0.457836
3.25889 6.33329 5.80492 -0.016097 -2.488625 0.998639
3.31971 2.37529 5.73083 0.137086 -0.311602 -0.420013
5.97780 3.22532 4.36640 -0.294110 0.617216 -0.051810
2.77824 5.24108 6.99978 -0.004440 0.995029 -0.336449
5.09549 6.43502 4.01922 -0.011574 0.021873 0.094439
3.29523 1.14804 6.61492 0.001041 0.472050 -0.081254
2.14817 2.35233 4.78355 0.163609 0.085620 0.248035
6.66106 2.41419 3.27824 -0.319058 0.639708 0.114000
6.93440 3.30103 5.53894 -0.296190 0.276984 -0.300532
1.30928 5.13502 7.08258 -0.284600 0.251102 -0.003235
3.41379 5.54560 8.29243 0.050767 0.270795 0.199973
3.78911 7.49120 3.89172 1.083049 -1.458742 -0.023704
5.67107 6.90424 2.75523 0.527674 0.103168 -0.407192
5.83294 6.78190 5.26375 0.019361 0.351628 -0.165879
3.17299 7.24700 5.55972 -0.421801 0.920184 0.078663
-----------------------------------------------------------------------------------
total drift: -0.014494 -0.009702 -0.001273
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.0155908493 eV
energy without entropy= -89.0410759470 energy(sigma->0) = -89.02408588
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.957 0.005 4.202
2 1.231 2.929 0.004 4.163
3 1.233 2.987 0.005 4.225
4 1.234 2.974 0.008 4.217
5 0.667 0.937 0.294 1.898
6 0.663 0.907 0.273 1.844
7 0.672 0.954 0.302 1.928
8 0.676 0.886 0.182 1.744
9 0.149 0.001 0.000 0.150
10 0.150 0.001 0.000 0.151
11 0.148 0.001 0.000 0.148
12 0.149 0.001 0.000 0.150
13 0.154 0.001 0.000 0.154
14 0.154 0.001 0.000 0.155
15 0.136 0.000 0.000 0.136
16 0.154 0.001 0.000 0.155
17 0.151 0.001 0.000 0.152
18 0.154 0.007 0.000 0.162
--------------------------------------------------
tot 9.11 15.54 1.07 25.73
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.779
User time (sec): 159.979
System time (sec): 0.800
Elapsed time (sec): 161.265
Maximum memory used (kb): 895456.
Average memory used (kb): N/A
Minor page faults: 138292
Major page faults: 0
Voluntary context switches: 4278