iterations/neb0_image01_iter106_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:25:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.243 0.473- 5 1.64 6 1.64
2 0.553 0.476 0.365- 6 1.64 8 1.65
3 0.331 0.380 0.660- 5 1.64 7 1.65
4 0.268 0.644 0.622- 18 0.98 7 1.65
5 0.328 0.250 0.561- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.725- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.532 0.639 0.372- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.259 0.466- 5 1.49
11 0.671 0.255 0.326- 6 1.48
12 0.684 0.357 0.550- 6 1.49
13 0.118 0.490 0.748- 7 1.49
14 0.338 0.545 0.850- 7 1.49
15 0.390 0.673 0.341- 8 1.49
16 0.622 0.704 0.273- 8 1.49
17 0.564 0.689 0.509- 8 1.50
18 0.351 0.695 0.617- 4 0.98
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)
0.467164780 0.243204200 0.473447600
0.552771660 0.475655460 0.364887920
0.331303470 0.379921920 0.660467820
0.267597900 0.643656760 0.621798450
0.328031680 0.249587220 0.560538060
0.598334060 0.332245410 0.430175490
0.262448140 0.515137120 0.724655430
0.531567250 0.638765990 0.371697970
0.320346920 0.125996590 0.642939880
0.213370270 0.259310940 0.465866900
0.670728730 0.255131650 0.326089100
0.683634030 0.356937310 0.550198510
0.117672020 0.490246780 0.747950860
0.337787960 0.545147030 0.849740130
0.390048870 0.672534060 0.341010780
0.622077290 0.704384010 0.272925220
0.564074900 0.689202670 0.509411580
0.351126200 0.695452830 0.617256300
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)
0.46716478 0.24320420 0.47344760
0.55277166 0.47565546 0.36488792
0.33130347 0.37992192 0.66046782
0.26759790 0.64365676 0.62179845
0.32803168 0.24958722 0.56053806
0.59833406 0.33224541 0.43017549
0.26244814 0.51513712 0.72465543
0.53156725 0.63876599 0.37169797
0.32034692 0.12599659 0.64293988
0.21337027 0.25931094 0.46586690
0.67072873 0.25513165 0.32608910
0.68363403 0.35693731 0.55019851
0.11767202 0.49024678 0.74795086
0.33778796 0.54514703 0.84974013
0.39004887 0.67253406 0.34101078
0.62207729 0.70438401 0.27292522
0.56407490 0.68920267 0.50941158
0.35112620 0.69545283 0.61725630
position of ions in cartesian coordinates (Angst):
4.67164780 2.43204200 4.73447600
5.52771660 4.75655460 3.64887920
3.31303470 3.79921920 6.60467820
2.67597900 6.43656760 6.21798450
3.28031680 2.49587220 5.60538060
5.98334060 3.32245410 4.30175490
2.62448140 5.15137120 7.24655430
5.31567250 6.38765990 3.71697970
3.20346920 1.25996590 6.42939880
2.13370270 2.59310940 4.65866900
6.70728730 2.55131650 3.26089100
6.83634030 3.56937310 5.50198510
1.17672020 4.90246780 7.47950860
3.37787960 5.45147030 8.49740130
3.90048870 6.72534060 3.41010780
6.22077290 7.04384010 2.72925220
5.64074900 6.89202670 5.09411580
3.51126200 6.95452830 6.17256300
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3660234E+03 (-0.1429409E+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 = 866.07754712
-Hartree energ DENC = -2661.32479079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84083021
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00585591
eigenvalues EBANDS = -271.28918963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.02335898 eV
energy without entropy = 366.02921489 energy(sigma->0) = 366.02531095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3626517E+03 (-0.3493363E+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 = 866.07754712
-Hartree energ DENC = -2661.32479079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84083021
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00273669
eigenvalues EBANDS = -633.94943560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.37170562 eV
energy without entropy = 3.36896893 energy(sigma->0) = 3.37079339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9901458E+02 (-0.9866994E+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 = 866.07754712
-Hartree energ DENC = -2661.32479079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84083021
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02055472
eigenvalues EBANDS = -732.98183393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64287469 eV
energy without entropy = -95.66342941 energy(sigma->0) = -95.64972626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4517869E+01 (-0.4508201E+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 = 866.07754712
-Hartree energ DENC = -2661.32479079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84083021
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02700425
eigenvalues EBANDS = -737.50615260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16074383 eV
energy without entropy = -100.18774808 energy(sigma->0) = -100.16974525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9072493E-01 (-0.9067141E-01)
number of electron 50.0000026 magnetization
augmentation part 2.6673511 magnetization
Broyden mixing:
rms(total) = 0.22180E+01 rms(broyden)= 0.22170E+01
rms(prec ) = 0.27273E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2661.32479079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84083021
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02655051
eigenvalues EBANDS = -737.59642379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25146876 eV
energy without entropy = -100.27801926 energy(sigma->0) = -100.26031893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8578566E+01 (-0.3101800E+01)
number of electron 50.0000022 magnetization
augmentation part 2.1036616 magnetization
Broyden mixing:
rms(total) = 0.11652E+01 rms(broyden)= 0.11649E+01
rms(prec ) = 0.12980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
1.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2763.98944543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58572287
PAW double counting = 3102.31127585 -3040.71715752
entropy T*S EENTRO = 0.01827207
eigenvalues EBANDS = -631.59426887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67290271 eV
energy without entropy = -91.69117478 energy(sigma->0) = -91.67899340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8071945E+00 (-0.1813099E+00)
number of electron 50.0000022 magnetization
augmentation part 2.0184787 magnetization
Broyden mixing:
rms(total) = 0.48369E+00 rms(broyden)= 0.48362E+00
rms(prec ) = 0.58950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
1.1366 1.3926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2789.84173943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65396418
PAW double counting = 4716.52740846 -4655.03812464
entropy T*S EENTRO = 0.01686439
eigenvalues EBANDS = -606.89677947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86570821 eV
energy without entropy = -90.88257259 energy(sigma->0) = -90.87132967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3789260E+00 (-0.5615567E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0416674 magnetization
Broyden mixing:
rms(total) = 0.16670E+00 rms(broyden)= 0.16669E+00
rms(prec ) = 0.22670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2067 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2804.85361841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89762578
PAW double counting = 5435.60506248 -5374.11718991
entropy T*S EENTRO = 0.01638374
eigenvalues EBANDS = -592.74774424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48678224 eV
energy without entropy = -90.50316598 energy(sigma->0) = -90.49224349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8351100E-01 (-0.1345486E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0446902 magnetization
Broyden mixing:
rms(total) = 0.42724E-01 rms(broyden)= 0.42701E-01
rms(prec ) = 0.84530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
2.3689 1.1072 1.1072 1.4782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2820.79731419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92396184
PAW double counting = 5742.90611930 -5681.47389923
entropy T*S EENTRO = 0.01609025
eigenvalues EBANDS = -577.69092752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40327124 eV
energy without entropy = -90.41936150 energy(sigma->0) = -90.40863466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5241653E-02 (-0.4473258E-02)
number of electron 50.0000021 magnetization
augmentation part 2.0338629 magnetization
Broyden mixing:
rms(total) = 0.31353E-01 rms(broyden)= 0.31340E-01
rms(prec ) = 0.53507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
2.2835 2.2835 0.9071 1.1144 1.1144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2829.37366897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28452041
PAW double counting = 5778.26025609 -5716.84169719
entropy T*S EENTRO = 0.01580041
eigenvalues EBANDS = -569.45593866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39802959 eV
energy without entropy = -90.41383000 energy(sigma->0) = -90.40329640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3859605E-02 (-0.6476418E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0358840 magnetization
Broyden mixing:
rms(total) = 0.14270E-01 rms(broyden)= 0.14268E-01
rms(prec ) = 0.32475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
2.6802 1.9479 1.0408 1.1508 1.2320 1.2320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2830.49804746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24324477
PAW double counting = 5727.46950589 -5666.01931088
entropy T*S EENTRO = 0.01565040
eigenvalues EBANDS = -568.32563023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40188920 eV
energy without entropy = -90.41753959 energy(sigma->0) = -90.40710600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3554231E-02 (-0.6907727E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0403580 magnetization
Broyden mixing:
rms(total) = 0.12663E-01 rms(broyden)= 0.12653E-01
rms(prec ) = 0.22774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
2.6502 2.5860 0.9524 1.1273 1.1273 1.1003 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2832.85551226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31067062
PAW double counting = 5724.15930504 -5662.69540053
entropy T*S EENTRO = 0.01551300
eigenvalues EBANDS = -566.05271762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40544343 eV
energy without entropy = -90.42095643 energy(sigma->0) = -90.41061443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2707317E-02 (-0.1403749E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0393633 magnetization
Broyden mixing:
rms(total) = 0.75813E-02 rms(broyden)= 0.75803E-02
rms(prec ) = 0.14527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6591
3.3882 2.5083 2.0872 0.9300 1.0889 1.0889 1.0908 1.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2833.73153045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29710209
PAW double counting = 5704.93574940 -5643.46923817
entropy T*S EENTRO = 0.01550571
eigenvalues EBANDS = -565.16843764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40815074 eV
energy without entropy = -90.42365646 energy(sigma->0) = -90.41331931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2919520E-02 (-0.1363068E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0379086 magnetization
Broyden mixing:
rms(total) = 0.56363E-02 rms(broyden)= 0.56329E-02
rms(prec ) = 0.90413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
4.3910 2.5199 2.3166 1.1368 1.1368 1.0686 0.9026 0.9938 0.9938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2835.16239367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33261432
PAW double counting = 5715.67946006 -5654.21399731
entropy T*S EENTRO = 0.01545061
eigenvalues EBANDS = -563.77490258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41107026 eV
energy without entropy = -90.42652087 energy(sigma->0) = -90.41622047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2089087E-02 (-0.3792166E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0368547 magnetization
Broyden mixing:
rms(total) = 0.43766E-02 rms(broyden)= 0.43753E-02
rms(prec ) = 0.64719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7720
5.1440 2.6530 2.3643 1.4297 1.0728 1.0728 1.0707 1.0707 0.9213 0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2835.66227603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34504855
PAW double counting = 5720.08773701 -5658.62520272
entropy T*S EENTRO = 0.01540779
eigenvalues EBANDS = -563.28657227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41315935 eV
energy without entropy = -90.42856714 energy(sigma->0) = -90.41829528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1332538E-02 (-0.6723493E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0385756 magnetization
Broyden mixing:
rms(total) = 0.33172E-02 rms(broyden)= 0.33133E-02
rms(prec ) = 0.46600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8768
5.9159 3.0371 2.6248 1.7829 1.0235 1.0235 1.1454 1.1454 1.1123 0.9650
0.8694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2835.63321282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33327717
PAW double counting = 5715.49403545 -5654.02747614
entropy T*S EENTRO = 0.01538993
eigenvalues EBANDS = -563.30920380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41449189 eV
energy without entropy = -90.42988182 energy(sigma->0) = -90.41962187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.7995413E-03 (-0.1660653E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0386251 magnetization
Broyden mixing:
rms(total) = 0.19507E-02 rms(broyden)= 0.19502E-02
rms(prec ) = 0.25048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8570
6.4947 3.0661 2.4582 2.0990 1.0100 1.0100 1.1317 1.1317 1.0332 1.0332
0.9615 0.8552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2835.68468369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33190626
PAW double counting = 5717.10473884 -5655.63816830
entropy T*S EENTRO = 0.01540238
eigenvalues EBANDS = -563.25718524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41529143 eV
energy without entropy = -90.43069381 energy(sigma->0) = -90.42042556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1699719E-03 (-0.3831690E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0385907 magnetization
Broyden mixing:
rms(total) = 0.12503E-02 rms(broyden)= 0.12500E-02
rms(prec ) = 0.16644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9337
6.6525 3.4091 2.5762 2.5762 1.6993 1.0176 1.0176 1.1463 1.1463 1.0619
1.0619 0.8865 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2835.63319020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32867918
PAW double counting = 5716.42702276 -5654.96004796
entropy T*S EENTRO = 0.01539783
eigenvalues EBANDS = -563.30602134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41546140 eV
energy without entropy = -90.43085924 energy(sigma->0) = -90.42059401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2377785E-03 (-0.6111239E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0380949 magnetization
Broyden mixing:
rms(total) = 0.63556E-03 rms(broyden)= 0.63457E-03
rms(prec ) = 0.82521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9253
7.2734 4.0473 2.6424 2.3306 1.6903 1.0006 1.0006 1.1042 1.1042 1.0679
1.0679 0.9352 0.8800 0.8104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2835.65513362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33035590
PAW double counting = 5718.56617280 -5657.09977714
entropy T*S EENTRO = 0.01539330
eigenvalues EBANDS = -563.28540875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41569918 eV
energy without entropy = -90.43109248 energy(sigma->0) = -90.42083028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1251271E-04 (-0.4438358E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0380767 magnetization
Broyden mixing:
rms(total) = 0.63897E-03 rms(broyden)= 0.63889E-03
rms(prec ) = 0.79889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9152
7.3747 4.1080 2.6581 2.2116 1.9770 1.0679 1.0679 1.1081 1.1081 1.1531
1.1531 0.9682 0.9682 0.9408 0.8636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2835.65416517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33034380
PAW double counting = 5718.49452715 -5657.02820114
entropy T*S EENTRO = 0.01539436
eigenvalues EBANDS = -563.28630900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41571169 eV
energy without entropy = -90.43110605 energy(sigma->0) = -90.42084315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.3686719E-04 (-0.6017329E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0381254 magnetization
Broyden mixing:
rms(total) = 0.37248E-03 rms(broyden)= 0.37232E-03
rms(prec ) = 0.47968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9595
7.6950 4.6201 2.7131 2.7131 2.0628 1.4505 1.0210 1.0210 1.1153 1.1153
1.1212 1.1212 0.9148 0.9148 0.8763 0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2835.65039400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33043052
PAW double counting = 5717.75904364 -5656.29282512
entropy T*S EENTRO = 0.01539571
eigenvalues EBANDS = -563.29009762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41574856 eV
energy without entropy = -90.43114427 energy(sigma->0) = -90.42088046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1749310E-04 (-0.4250337E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0381910 magnetization
Broyden mixing:
rms(total) = 0.23162E-03 rms(broyden)= 0.23149E-03
rms(prec ) = 0.29059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9111
7.7709 4.6985 2.7422 2.7422 2.1040 1.7108 1.0158 1.0158 1.0637 1.0637
1.0977 1.0977 0.9196 0.9196 0.8948 0.8948 0.7361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2835.63772267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32977917
PAW double counting = 5717.22049834 -5655.75418717
entropy T*S EENTRO = 0.01539402
eigenvalues EBANDS = -563.30222606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41576605 eV
energy without entropy = -90.43116008 energy(sigma->0) = -90.42089739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2516843E-05 (-0.1675955E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0381910 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.07754712
-Hartree energ DENC = -2835.63537885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32961232
PAW double counting = 5717.20195637 -5655.73558848
entropy T*S EENTRO = 0.01539247
eigenvalues EBANDS = -563.30446072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41576857 eV
energy without entropy = -90.43116104 energy(sigma->0) = -90.42089939
--------------------------------------------------------------------------------------------------------
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 -79.6557 2 -79.7156 3 -79.6651 4 -79.6531 5 -93.1141
6 -93.1030 7 -92.9811 8 -92.8550 9 -39.6552 10 -39.6368
11 -39.6326 12 -39.6187 13 -39.6140 14 -39.6136 15 -39.7586
16 -39.7722 17 -39.8812 18 -43.8075
E-fermi : -5.7839 XC(G=0): -2.6536 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2006 2.00000
2 -24.0021 2.00000
3 -23.6612 2.00000
4 -23.3278 2.00000
5 -14.0675 2.00000
6 -13.4238 2.00000
7 -12.5885 2.00000
8 -11.5663 2.00000
9 -10.5703 2.00000
10 -9.7673 2.00000
11 -9.4415 2.00000
12 -9.3157 2.00000
13 -8.9939 2.00000
14 -8.6200 2.00000
15 -8.4521 2.00000
16 -8.2134 2.00000
17 -7.8978 2.00000
18 -7.7226 2.00000
19 -7.1106 2.00000
20 -6.9353 2.00000
21 -6.7143 2.00000
22 -6.5517 2.00000
23 -6.3449 2.00053
24 -6.2044 2.01134
25 -5.9479 1.98995
26 -0.0032 0.00000
27 0.0080 0.00000
28 0.5418 0.00000
29 0.6284 0.00000
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31 1.1303 0.00000
32 1.3785 0.00000
33 1.5171 0.00000
34 1.6312 0.00000
35 1.6764 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2012 2.00000
2 -24.0027 2.00000
3 -23.6616 2.00000
4 -23.3284 2.00000
5 -14.0677 2.00000
6 -13.4240 2.00000
7 -12.5890 2.00000
8 -11.5666 2.00000
9 -10.5699 2.00000
10 -9.7672 2.00000
11 -9.4438 2.00000
12 -9.3163 2.00000
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19 -7.1131 2.00000
20 -6.9369 2.00000
21 -6.7150 2.00000
22 -6.5526 2.00000
23 -6.3472 2.00050
24 -6.2000 2.01224
25 -5.9520 1.99927
26 0.0188 0.00000
27 0.1132 0.00000
28 0.5617 0.00000
29 0.6664 0.00000
30 0.7665 0.00000
31 0.9357 0.00000
32 1.2804 0.00000
33 1.4418 0.00000
34 1.6538 0.00000
35 1.6924 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2011 2.00000
2 -24.0027 2.00000
3 -23.6616 2.00000
4 -23.3283 2.00000
5 -14.0673 2.00000
6 -13.4238 2.00000
7 -12.5904 2.00000
8 -11.5670 2.00000
9 -10.5678 2.00000
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11 -9.4417 2.00000
12 -9.3180 2.00000
13 -8.9936 2.00000
14 -8.6191 2.00000
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16 -8.2154 2.00000
17 -7.9012 2.00000
18 -7.7225 2.00000
19 -7.1097 2.00000
20 -6.9369 2.00000
21 -6.7144 2.00000
22 -6.5540 2.00000
23 -6.3423 2.00057
24 -6.2050 2.01121
25 -5.9425 1.97628
26 -0.0074 0.00000
27 0.0343 0.00000
28 0.5012 0.00000
29 0.6626 0.00000
30 0.9446 0.00000
31 0.9727 0.00000
32 1.1138 0.00000
33 1.4730 0.00000
34 1.5685 0.00000
35 1.7142 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2012 2.00000
2 -24.0026 2.00000
3 -23.6616 2.00000
4 -23.3283 2.00000
5 -14.0678 2.00000
6 -13.4238 2.00000
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8 -11.5670 2.00000
9 -10.5700 2.00000
10 -9.7680 2.00000
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13 -8.9933 2.00000
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16 -8.2144 2.00000
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20 -6.9340 2.00000
21 -6.7147 2.00000
22 -6.5524 2.00000
23 -6.3470 2.00050
24 -6.2054 2.01113
25 -5.9490 1.99256
26 0.0204 0.00000
27 0.1249 0.00000
28 0.4724 0.00000
29 0.6898 0.00000
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31 0.9995 0.00000
32 1.2300 0.00000
33 1.4172 0.00000
34 1.5961 0.00000
35 1.7048 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2012 2.00000
2 -24.0027 2.00000
3 -23.6616 2.00000
4 -23.3282 2.00000
5 -14.0673 2.00000
6 -13.4238 2.00000
7 -12.5906 2.00000
8 -11.5667 2.00000
9 -10.5671 2.00000
10 -9.7670 2.00000
11 -9.4435 2.00000
12 -9.3182 2.00000
13 -8.9930 2.00000
14 -8.6190 2.00000
15 -8.4559 2.00000
16 -8.2145 2.00000
17 -7.9017 2.00000
18 -7.7224 2.00000
19 -7.1116 2.00000
20 -6.9377 2.00000
21 -6.7141 2.00000
22 -6.5543 2.00000
23 -6.3439 2.00055
24 -6.1997 2.01230
25 -5.9459 1.98496
26 0.0163 0.00000
27 0.1018 0.00000
28 0.5878 0.00000
29 0.7114 0.00000
30 0.8383 0.00000
31 1.0266 0.00000
32 1.1983 0.00000
33 1.2945 0.00000
34 1.5240 0.00000
35 1.5650 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2011 2.00000
2 -24.0026 2.00000
3 -23.6616 2.00000
4 -23.3284 2.00000
5 -14.0674 2.00000
6 -13.4235 2.00000
7 -12.5906 2.00000
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12 -9.3182 2.00000
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16 -8.2157 2.00000
17 -7.9016 2.00000
18 -7.7228 2.00000
19 -7.1106 2.00000
20 -6.9349 2.00000
21 -6.7140 2.00000
22 -6.5541 2.00000
23 -6.3437 2.00055
24 -6.2052 2.01118
25 -5.9423 1.97583
26 0.0621 0.00000
27 0.0782 0.00000
28 0.4990 0.00000
29 0.7017 0.00000
30 0.8203 0.00000
31 1.0238 0.00000
32 1.1361 0.00000
33 1.3498 0.00000
34 1.4792 0.00000
35 1.7353 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2010 2.00000
2 -24.0026 2.00000
3 -23.6615 2.00000
4 -23.3284 2.00000
5 -14.0678 2.00000
6 -13.4238 2.00000
7 -12.5892 2.00000
8 -11.5668 2.00000
9 -10.5693 2.00000
10 -9.7674 2.00000
11 -9.4447 2.00000
12 -9.3165 2.00000
13 -8.9928 2.00000
14 -8.6194 2.00000
15 -8.4521 2.00000
16 -8.2136 2.00000
17 -7.8994 2.00000
18 -7.7233 2.00000
19 -7.1142 2.00000
20 -6.9348 2.00000
21 -6.7142 2.00000
22 -6.5529 2.00000
23 -6.3487 2.00048
24 -6.2001 2.01221
25 -5.9521 1.99951
26 0.0303 0.00000
27 0.2068 0.00000
28 0.6064 0.00000
29 0.6718 0.00000
30 0.8259 0.00000
31 0.9727 0.00000
32 1.2006 0.00000
33 1.2846 0.00000
34 1.4320 0.00000
35 1.5699 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2007 2.00000
2 -24.0022 2.00000
3 -23.6612 2.00000
4 -23.3279 2.00000
5 -14.0672 2.00000
6 -13.4233 2.00000
7 -12.5904 2.00000
8 -11.5665 2.00000
9 -10.5664 2.00000
10 -9.7671 2.00000
11 -9.4441 2.00000
12 -9.3181 2.00000
13 -8.9915 2.00000
14 -8.6175 2.00000
15 -8.4555 2.00000
16 -8.2146 2.00000
17 -7.9018 2.00000
18 -7.7222 2.00000
19 -7.1121 2.00000
20 -6.9350 2.00000
21 -6.7131 2.00000
22 -6.5542 2.00000
23 -6.3448 2.00054
24 -6.1993 2.01238
25 -5.9453 1.98341
26 0.0652 0.00000
27 0.1525 0.00000
28 0.5834 0.00000
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30 0.9382 0.00000
31 1.1059 0.00000
32 1.1608 0.00000
33 1.3036 0.00000
34 1.4830 0.00000
35 1.5509 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
13.674 -16.754 -0.045 -0.021 0.004 0.057 0.027 -0.005
-16.754 20.557 0.057 0.027 -0.005 -0.072 -0.034 0.007
-0.045 0.057 -10.243 0.011 -0.037 12.652 -0.015 0.049
-0.021 0.027 0.011 -10.245 0.061 -0.015 12.654 -0.081
0.004 -0.005 -0.037 0.061 -10.339 0.049 -0.081 12.781
0.057 -0.072 12.652 -0.015 0.049 -15.547 0.020 -0.066
0.027 -0.034 -0.015 12.654 -0.081 0.020 -15.549 0.109
-0.005 0.007 0.049 -0.081 12.781 -0.066 0.109 -15.719
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.157 0.073 -0.014 0.064 0.029 -0.005
0.572 0.140 0.147 0.069 -0.013 0.029 0.013 -0.002
0.157 0.147 2.269 -0.022 0.072 0.281 -0.015 0.050
0.073 0.069 -0.022 2.288 -0.121 -0.015 0.286 -0.083
-0.014 -0.013 0.072 -0.121 2.461 0.050 -0.084 0.413
0.064 0.029 0.281 -0.015 0.050 0.039 -0.005 0.014
0.029 0.013 -0.015 0.286 -0.084 -0.005 0.041 -0.023
-0.005 -0.002 0.050 -0.083 0.413 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 5.78043 970.07968 -109.78462 -60.63248 -35.89152 -583.59920
Hartree 736.52254 1394.68851 704.44181 -60.25158 -17.16343 -423.98837
E(xc) -204.07587 -203.42797 -204.39029 0.06751 -0.01264 -0.30103
Local -1318.34285 -2918.23986 -1191.30141 128.45883 50.81393 995.80694
n-local 17.31607 16.57644 16.06504 0.54052 -0.75740 -0.23976
augment 6.94027 6.48208 8.26438 -0.60632 0.20532 0.43813
Kinetic 744.87699 723.04937 766.15766 -7.75632 2.54855 11.66121
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4493730 -3.2586990 -3.0143702 -0.1798369 -0.2571883 -0.2220753
in kB -5.5265072 -5.2210137 -4.8295557 -0.2881307 -0.4120613 -0.3558040
external PRESSURE = -5.1923588 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
-----------------------------------------------------------------------------------------------
-.313E+02 0.183E+03 0.613E+02 0.330E+02 -.201E+03 -.700E+02 -.164E+01 0.185E+02 0.868E+01 -.165E-03 -.307E-03 0.309E-03
-.585E+02 -.422E+02 0.136E+03 0.538E+02 0.378E+02 -.150E+03 0.467E+01 0.441E+01 0.147E+02 0.343E-03 0.278E-03 -.114E-03
0.126E+02 0.479E+02 -.125E+03 0.128E+01 -.485E+02 0.133E+03 -.139E+02 0.582E+00 -.757E+01 -.632E-03 -.357E-03 0.362E-04
0.110E+03 -.158E+03 0.252E+02 -.143E+03 0.163E+03 -.436E+02 0.331E+02 -.473E+01 0.184E+02 -.871E-03 0.614E-03 0.222E-03
0.116E+03 0.132E+03 -.189E+01 -.119E+03 -.134E+03 0.155E+01 0.269E+01 0.223E+01 0.363E+00 -.615E-03 -.705E-03 0.700E-04
-.161E+03 0.634E+02 0.174E+02 0.165E+03 -.645E+02 -.169E+02 -.361E+01 0.112E+01 -.551E+00 0.735E-03 -.593E-03 0.261E-03
0.794E+02 -.245E+02 -.147E+03 -.809E+02 0.261E+02 0.150E+03 0.151E+01 -.173E+01 -.264E+01 -.472E-03 0.108E-02 -.865E-05
-.205E+02 -.144E+03 0.435E+02 0.198E+02 0.147E+03 -.436E+02 0.769E+00 -.338E+01 0.127E+00 -.150E-03 0.108E-02 0.926E-05
0.115E+02 0.428E+02 -.251E+02 -.117E+02 -.454E+02 0.269E+02 0.163E+00 0.264E+01 -.176E+01 -.721E-04 -.760E-04 0.137E-04
0.441E+02 0.127E+02 0.284E+02 -.465E+02 -.125E+02 -.304E+02 0.242E+01 -.199E+00 0.202E+01 -.344E-04 -.634E-04 0.793E-04
-.335E+02 0.275E+02 0.326E+02 0.351E+02 -.292E+02 -.349E+02 -.156E+01 0.167E+01 0.226E+01 0.589E-04 -.764E-04 -.123E-04
-.418E+02 0.126E+01 -.314E+02 0.436E+02 -.737E+00 0.339E+02 -.179E+01 -.502E+00 -.252E+01 0.803E-04 -.346E-04 0.477E-04
0.478E+02 0.335E+01 -.206E+02 -.509E+02 -.387E+01 0.211E+02 0.310E+01 0.514E+00 -.499E+00 -.111E-04 0.471E-04 0.133E-04
-.125E+02 -.121E+02 -.465E+02 0.141E+02 0.127E+02 0.491E+02 -.158E+01 -.624E+00 -.264E+01 -.362E-04 0.711E-04 0.431E-04
0.299E+02 -.234E+02 0.229E+02 -.329E+02 0.241E+02 -.236E+02 0.302E+01 -.710E+00 0.641E+00 0.473E-04 0.874E-04 0.147E-04
-.248E+02 -.266E+02 0.284E+02 0.266E+02 0.280E+02 -.304E+02 -.189E+01 -.137E+01 0.207E+01 -.430E-04 0.723E-04 0.499E-05
-.210E+02 -.288E+02 -.245E+02 0.217E+02 0.298E+02 0.272E+02 -.715E+00 -.101E+01 -.272E+01 -.393E-04 0.840E-04 -.170E-04
-.646E+02 -.668E+02 -.125E+01 0.707E+02 0.708E+02 0.727E+00 -.659E+01 -.433E+01 0.526E+00 -.507E-03 -.183E-03 0.574E-04
-----------------------------------------------------------------------------------------------
-.182E+02 -.131E+02 -.288E+02 -.853E-13 0.284E-13 -.397E-13 0.182E+02 0.131E+02 0.288E+02 -.238E-02 0.103E-02 0.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67165 2.43204 4.73448 0.029305 0.027469 0.002228
5.52772 4.75655 3.64888 0.001775 0.029982 -0.002059
3.31303 3.79922 6.60468 -0.034673 -0.002181 0.009771
2.67598 6.43657 6.21798 0.522595 0.460692 -0.105841
3.28032 2.49587 5.60538 -0.007113 0.031149 0.023027
5.98334 3.32245 4.30175 0.016233 0.007623 -0.011912
2.62448 5.15137 7.24655 -0.037971 -0.185878 0.119903
5.31567 6.38766 3.71698 0.074900 -0.040430 0.004164
3.20347 1.25997 6.42940 0.000717 0.001222 -0.002099
2.13370 2.59311 4.65867 -0.008860 0.012819 0.024074
6.70729 2.55132 3.26089 -0.001695 -0.008185 -0.007403
6.83634 3.56937 5.50199 -0.035263 0.021889 -0.022519
1.17672 4.90247 7.47951 0.029370 0.001333 0.004063
3.37788 5.45147 8.49740 -0.018319 -0.021631 -0.010449
3.90049 6.72534 3.41011 -0.028748 -0.010417 -0.037160
6.22077 7.04384 2.72925 0.000905 -0.007210 0.036726
5.64075 6.89203 5.09412 -0.009798 -0.000051 -0.026106
3.51126 6.95453 6.17256 -0.493361 -0.318195 0.001592
-----------------------------------------------------------------------------------
total drift: 0.010373 0.015903 0.004170
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4157685707 eV
energy without entropy= -90.4311610359 energy(sigma->0) = -90.42089939
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.215
2 1.232 2.978 0.005 4.215
3 1.235 2.976 0.004 4.215
4 1.246 2.939 0.010 4.195
5 0.671 0.956 0.306 1.934
6 0.671 0.956 0.308 1.934
7 0.674 0.963 0.302 1.939
8 0.686 0.977 0.205 1.867
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.17 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.778
User time (sec): 160.858
System time (sec): 0.920
Elapsed time (sec): 162.103
Maximum memory used (kb): 894208.
Average memory used (kb): N/A
Minor page faults: 168761
Major page faults: 0
Voluntary context switches: 4873