./iterations/neb0_image06_iter264_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:49:37
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 0.472 0.245 0.491- 6 1.63 5 1.64
2 0.580 0.487 0.512- 6 1.64 8 1.65
3 0.271 0.354 0.636- 5 1.64 7 1.64
4 0.327 0.578 0.507- 7 1.66 8 1.76
5 0.326 0.219 0.562- 10 1.49 9 1.49 1 1.64 3 1.64
6 0.609 0.331 0.468- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.279 0.517 0.653- 14 1.50 13 1.51 3 1.64 4 1.66
8 0.492 0.614 0.455- 16 1.49 17 1.52 2 1.65 4 1.76
9 0.340 0.114 0.667- 5 1.49
10 0.232 0.180 0.452- 5 1.49
11 0.644 0.329 0.324- 6 1.48
12 0.717 0.278 0.555- 6 1.49
13 0.145 0.556 0.710- 7 1.51
14 0.383 0.568 0.748- 7 1.50
15 0.394 0.799 0.514-
16 0.474 0.623 0.307- 8 1.49
17 0.594 0.723 0.482- 8 1.52
18 0.331 0.757 0.488-
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)
0.471934810 0.244904950 0.491427090
0.580309650 0.486811780 0.511536920
0.270656910 0.354096040 0.636235040
0.327216810 0.578398920 0.506642740
0.326441760 0.219056440 0.561741530
0.608746590 0.331033000 0.467557190
0.279161250 0.517418200 0.652931650
0.491538020 0.614044910 0.455239950
0.339523350 0.113899280 0.667111280
0.232316940 0.180292890 0.452477630
0.643850170 0.329491930 0.323921730
0.717283470 0.278452020 0.554534670
0.145207490 0.555691130 0.710176370
0.383001170 0.567806440 0.748059680
0.393559420 0.798786670 0.513737270
0.474410430 0.622680690 0.307329000
0.594427750 0.722518300 0.482455690
0.330500040 0.757134480 0.487942850
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)
0.47193481 0.24490495 0.49142709
0.58030965 0.48681178 0.51153692
0.27065691 0.35409604 0.63623504
0.32721681 0.57839892 0.50664274
0.32644176 0.21905644 0.56174153
0.60874659 0.33103300 0.46755719
0.27916125 0.51741820 0.65293165
0.49153802 0.61404491 0.45523995
0.33952335 0.11389928 0.66711128
0.23231694 0.18029289 0.45247763
0.64385017 0.32949193 0.32392173
0.71728347 0.27845202 0.55453467
0.14520749 0.55569113 0.71017637
0.38300117 0.56780644 0.74805968
0.39355942 0.79878667 0.51373727
0.47441043 0.62268069 0.30732900
0.59442775 0.72251830 0.48245569
0.33050004 0.75713448 0.48794285
position of ions in cartesian coordinates (Angst):
4.71934810 2.44904950 4.91427090
5.80309650 4.86811780 5.11536920
2.70656910 3.54096040 6.36235040
3.27216810 5.78398920 5.06642740
3.26441760 2.19056440 5.61741530
6.08746590 3.31033000 4.67557190
2.79161250 5.17418200 6.52931650
4.91538020 6.14044910 4.55239950
3.39523350 1.13899280 6.67111280
2.32316940 1.80292890 4.52477630
6.43850170 3.29491930 3.23921730
7.17283470 2.78452020 5.54534670
1.45207490 5.55691130 7.10176370
3.83001170 5.67806440 7.48059680
3.93559420 7.98786670 5.13737270
4.74410430 6.22680690 3.07329000
5.94427750 7.22518300 4.82455690
3.30500040 7.57134480 4.87942850
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4061 (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) : 0.3733191E+03 (-0.1431213E+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 = 1168.73177106
-Hartree energ DENC = -2962.20829213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50013444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00214457
eigenvalues EBANDS = -266.43147225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.31910368 eV
energy without entropy = 373.31695912 energy(sigma->0) = 373.31838883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3672750E+03 (-0.3544310E+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 = 1168.73177106
-Hartree energ DENC = -2962.20829213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50013444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00548731
eigenvalues EBANDS = -633.70984993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.04406875 eV
energy without entropy = 6.03858143 energy(sigma->0) = 6.04223964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1009395E+03 (-0.1005295E+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 = 1168.73177106
-Hartree energ DENC = -2962.20829213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50013444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02326774
eigenvalues EBANDS = -734.66717956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.89548045 eV
energy without entropy = -94.91874819 energy(sigma->0) = -94.90323636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4714275E+01 (-0.4699320E+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 = 1168.73177106
-Hartree energ DENC = -2962.20829213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50013444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03259628
eigenvalues EBANDS = -739.39078328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.60975563 eV
energy without entropy = -99.64235191 energy(sigma->0) = -99.62062106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9785368E-01 (-0.9781023E-01)
number of electron 49.9999979 magnetization
augmentation part 2.6811969 magnetization
Broyden mixing:
rms(total) = 0.22326E+01 rms(broyden)= 0.22317E+01
rms(prec ) = 0.27349E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -2962.20829213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50013444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03235981
eigenvalues EBANDS = -739.48840048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.70760931 eV
energy without entropy = -99.73996912 energy(sigma->0) = -99.71839591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8483393E+01 (-0.3005545E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1120263 magnetization
Broyden mixing:
rms(total) = 0.11661E+01 rms(broyden)= 0.11657E+01
rms(prec ) = 0.12963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
1.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3063.19416827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14063879
PAW double counting = 3108.85901433 -3047.19165233
entropy T*S EENTRO = 0.01562254
eigenvalues EBANDS = -635.22059394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22421662 eV
energy without entropy = -91.23983916 energy(sigma->0) = -91.22942413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7984215E+00 (-0.1741518E+00)
number of electron 49.9999982 magnetization
augmentation part 2.0224282 magnetization
Broyden mixing:
rms(total) = 0.47926E+00 rms(broyden)= 0.47919E+00
rms(prec ) = 0.58444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
1.1230 1.3977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3089.26759814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18419880
PAW double counting = 4747.02012845 -4685.45449172
entropy T*S EENTRO = 0.01443695
eigenvalues EBANDS = -610.28939172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42579511 eV
energy without entropy = -90.44023206 energy(sigma->0) = -90.43060742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3703731E+00 (-0.5437447E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0456462 magnetization
Broyden mixing:
rms(total) = 0.16990E+00 rms(broyden)= 0.16989E+00
rms(prec ) = 0.23165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
2.1820 1.1047 1.1047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3104.53959060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38150850
PAW double counting = 5449.18015932 -5387.60139618
entropy T*S EENTRO = 0.01326819
eigenvalues EBANDS = -595.85629347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05542198 eV
energy without entropy = -90.06869017 energy(sigma->0) = -90.05984471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9187441E-01 (-0.1303516E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0459235 magnetization
Broyden mixing:
rms(total) = 0.43329E-01 rms(broyden)= 0.43309E-01
rms(prec ) = 0.87495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
2.3673 1.0819 1.0819 1.4760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3121.18964550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39473566
PAW double counting = 5744.44184789 -5682.91671106
entropy T*S EENTRO = 0.01325584
eigenvalues EBANDS = -580.07395266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96354757 eV
energy without entropy = -89.97680341 energy(sigma->0) = -89.96796619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) : 0.9715400E-02 (-0.3379764E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0376838 magnetization
Broyden mixing:
rms(total) = 0.28946E-01 rms(broyden)= 0.28936E-01
rms(prec ) = 0.55986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6634
2.5076 2.5076 0.9759 1.1630 1.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3129.46867692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71869121
PAW double counting = 5760.06021391 -5698.54537078
entropy T*S EENTRO = 0.01339024
eigenvalues EBANDS = -572.09900209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95383217 eV
energy without entropy = -89.96722242 energy(sigma->0) = -89.95829559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4200473E-02 (-0.1356874E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0454804 magnetization
Broyden mixing:
rms(total) = 0.19772E-01 rms(broyden)= 0.19762E-01
rms(prec ) = 0.35047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5233
2.5855 2.1807 1.0761 1.0761 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3132.59108157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69849901
PAW double counting = 5677.63226258 -5616.07279308
entropy T*S EENTRO = 0.01336656
eigenvalues EBANDS = -569.00520841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95803265 eV
energy without entropy = -89.97139921 energy(sigma->0) = -89.96248817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.7563273E-03 (-0.3984842E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0409697 magnetization
Broyden mixing:
rms(total) = 0.10133E-01 rms(broyden)= 0.10129E-01
rms(prec ) = 0.23480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
2.9132 2.5011 0.9281 1.3218 1.3218 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3134.73676852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79406835
PAW double counting = 5704.54377870 -5642.99441069
entropy T*S EENTRO = 0.01343559
eigenvalues EBANDS = -566.94581466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95878897 eV
energy without entropy = -89.97222456 energy(sigma->0) = -89.96326750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.4741873E-02 (-0.3895355E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0417460 magnetization
Broyden mixing:
rms(total) = 0.97315E-02 rms(broyden)= 0.97245E-02
rms(prec ) = 0.15710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6046
3.2722 2.2605 2.2605 1.1310 1.1310 0.9432 0.9192 0.9192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3136.65157113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79848477
PAW double counting = 5691.41083701 -5629.84552049
entropy T*S EENTRO = 0.01348092
eigenvalues EBANDS = -565.05616418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96353085 eV
energy without entropy = -89.97701177 energy(sigma->0) = -89.96802449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1425768E-02 (-0.4994980E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0414601 magnetization
Broyden mixing:
rms(total) = 0.57248E-02 rms(broyden)= 0.57243E-02
rms(prec ) = 0.10096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7312
4.4030 2.6443 2.1515 0.9698 0.9698 1.1096 1.1096 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3137.43209911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81700323
PAW double counting = 5696.35293286 -5634.78928583
entropy T*S EENTRO = 0.01345325
eigenvalues EBANDS = -564.29388327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96495661 eV
energy without entropy = -89.97840987 energy(sigma->0) = -89.96944103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.3265749E-02 (-0.1349154E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0407456 magnetization
Broyden mixing:
rms(total) = 0.45121E-02 rms(broyden)= 0.45057E-02
rms(prec ) = 0.68448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8379
5.6383 2.7718 2.2107 1.6060 1.0959 1.0959 0.9347 0.9347 1.0457 1.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3138.05028073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81944625
PAW double counting = 5697.65541570 -5636.09362051
entropy T*S EENTRO = 0.01343023
eigenvalues EBANDS = -563.67953557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96822236 eV
energy without entropy = -89.98165259 energy(sigma->0) = -89.97269911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1849690E-02 (-0.3159311E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0404970 magnetization
Broyden mixing:
rms(total) = 0.21835E-02 rms(broyden)= 0.21827E-02
rms(prec ) = 0.33339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8559
6.1733 2.7733 2.4947 1.8047 1.0452 1.0452 1.0845 1.0845 1.0143 1.0143
0.8807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3138.22212779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81958318
PAW double counting = 5699.73713890 -5638.17575713
entropy T*S EENTRO = 0.01345648
eigenvalues EBANDS = -563.50928794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97007205 eV
energy without entropy = -89.98352853 energy(sigma->0) = -89.97455755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9599549E-03 (-0.1473241E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0407504 magnetization
Broyden mixing:
rms(total) = 0.12925E-02 rms(broyden)= 0.12913E-02
rms(prec ) = 0.19912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9516
7.0061 3.2604 2.5909 2.0877 1.0340 1.0340 1.3435 1.1047 1.1047 0.9684
0.9684 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3138.24510164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81746486
PAW double counting = 5699.38612590 -5637.82480435
entropy T*S EENTRO = 0.01346012
eigenvalues EBANDS = -563.48509915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97103201 eV
energy without entropy = -89.98449213 energy(sigma->0) = -89.97551871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.5274547E-03 (-0.6505381E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0410390 magnetization
Broyden mixing:
rms(total) = 0.12872E-02 rms(broyden)= 0.12867E-02
rms(prec ) = 0.16835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9836
7.3376 3.8903 2.6596 2.1611 1.6547 1.0468 1.0468 1.0853 1.0853 0.9095
0.9095 1.0003 1.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3138.15113885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81154319
PAW double counting = 5697.51390630 -5635.95195643
entropy T*S EENTRO = 0.01345855
eigenvalues EBANDS = -563.57429448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97155946 eV
energy without entropy = -89.98501802 energy(sigma->0) = -89.97604565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1312418E-03 (-0.1138823E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0410219 magnetization
Broyden mixing:
rms(total) = 0.60497E-03 rms(broyden)= 0.60486E-03
rms(prec ) = 0.79274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9951
7.6510 4.0340 2.6892 2.2899 1.6812 1.0555 1.0555 1.2330 1.2330 1.1025
1.1025 0.9387 0.9387 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3138.14990121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81166761
PAW double counting = 5697.78990459 -5636.22822467
entropy T*S EENTRO = 0.01345328
eigenvalues EBANDS = -563.57551256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97169071 eV
energy without entropy = -89.98514399 energy(sigma->0) = -89.97617513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 542
total energy-change (2. order) :-0.8363230E-04 (-0.3990837E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0408954 magnetization
Broyden mixing:
rms(total) = 0.80547E-03 rms(broyden)= 0.80452E-03
rms(prec ) = 0.10370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9888
7.7898 4.4516 2.6333 2.6333 1.6899 1.4846 1.0789 1.0789 1.1116 1.1116
1.0393 1.0393 0.9328 0.8790 0.8790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3138.15133417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81220073
PAW double counting = 5698.23830085 -5636.67680332
entropy T*S EENTRO = 0.01345071
eigenvalues EBANDS = -563.57451139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97177434 eV
energy without entropy = -89.98522504 energy(sigma->0) = -89.97625791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1950515E-04 (-0.5215161E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0409121 magnetization
Broyden mixing:
rms(total) = 0.30885E-03 rms(broyden)= 0.30871E-03
rms(prec ) = 0.39622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9944
7.8920 4.7339 2.7501 2.7501 1.9665 1.4934 1.1418 1.1418 1.0449 1.0449
1.1061 1.1061 0.9583 0.9583 0.9171 0.9048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3138.13712204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81148703
PAW double counting = 5698.07719128 -5636.51554576
entropy T*S EENTRO = 0.01345381
eigenvalues EBANDS = -563.58818042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97179384 eV
energy without entropy = -89.98524765 energy(sigma->0) = -89.97627845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.1115393E-04 (-0.4360386E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0409087 magnetization
Broyden mixing:
rms(total) = 0.96716E-04 rms(broyden)= 0.96201E-04
rms(prec ) = 0.12379E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9775
7.9763 4.9106 2.9770 2.6704 2.0308 1.7736 1.1102 1.1102 1.1045 1.1045
1.0991 1.0991 0.9669 0.9669 0.9324 0.8925 0.8925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3138.14318809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81182008
PAW double counting = 5698.15170397 -5636.59013228
entropy T*S EENTRO = 0.01345370
eigenvalues EBANDS = -563.58238463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97180500 eV
energy without entropy = -89.98525870 energy(sigma->0) = -89.97628956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3704517E-05 (-0.1654730E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0409087 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.73177106
-Hartree energ DENC = -3138.14418589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81182652
PAW double counting = 5698.09547869 -5636.53389096
entropy T*S EENTRO = 0.01345430
eigenvalues EBANDS = -563.58141362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97180870 eV
energy without entropy = -89.98526300 energy(sigma->0) = -89.97629347
--------------------------------------------------------------------------------------------------------
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 -79.6860 2 -79.6463 3 -79.6259 4 -79.5049 5 -93.0970
6 -93.0960 7 -93.1299 8 -93.4767 9 -39.5954 10 -39.5761
11 -39.7550 12 -39.7080 13 -39.7160 14 -39.5465 15 -40.6128
16 -39.6784 17 -39.6957 18 -41.0024
E-fermi : -5.6502 XC(G=0): -2.5638 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2764 2.00000
2 -23.7352 2.00000
3 -23.6515 2.00000
4 -23.0901 2.00000
5 -14.1766 2.00000
6 -13.0220 2.00000
7 -12.9640 2.00000
8 -11.1973 2.00000
9 -10.6122 2.00000
10 -9.9995 2.00000
11 -9.6663 2.00000
12 -9.2989 2.00000
13 -9.1471 2.00000
14 -8.7777 2.00000
15 -8.5972 2.00000
16 -8.3553 2.00000
17 -8.0273 2.00000
18 -7.5491 2.00000
19 -7.3145 2.00000
20 -7.0377 2.00000
21 -6.8370 2.00000
22 -6.3161 2.00003
23 -6.1923 2.00086
24 -6.1253 2.00397
25 -5.8078 1.97391
26 -0.1070 0.00000
27 0.1626 0.00000
28 0.4234 0.00000
29 0.5214 0.00000
30 0.6841 0.00000
31 1.0531 0.00000
32 1.3998 0.00000
33 1.4838 0.00000
34 1.6265 0.00000
35 1.6477 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2769 2.00000
2 -23.7358 2.00000
3 -23.6520 2.00000
4 -23.0905 2.00000
5 -14.1768 2.00000
6 -13.0222 2.00000
7 -12.9644 2.00000
8 -11.1975 2.00000
9 -10.6123 2.00000
10 -9.9989 2.00000
11 -9.6668 2.00000
12 -9.2986 2.00000
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14 -8.7784 2.00000
15 -8.5977 2.00000
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17 -8.0271 2.00000
18 -7.5496 2.00000
19 -7.3152 2.00000
20 -7.0394 2.00000
21 -6.8372 2.00000
22 -6.3160 2.00003
23 -6.1936 2.00083
24 -6.1263 2.00388
25 -5.8109 1.98204
26 -0.0865 0.00000
27 0.2024 0.00000
28 0.4448 0.00000
29 0.6394 0.00000
30 0.6965 0.00000
31 1.0128 0.00000
32 1.2215 0.00000
33 1.4414 0.00000
34 1.5863 0.00000
35 1.7164 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2770 2.00000
2 -23.7357 2.00000
3 -23.6521 2.00000
4 -23.0905 2.00000
5 -14.1748 2.00000
6 -13.0251 2.00000
7 -12.9677 2.00000
8 -11.1871 2.00000
9 -10.6011 2.00000
10 -10.0242 2.00000
11 -9.6694 2.00000
12 -9.3136 2.00000
13 -9.1447 2.00000
14 -8.7792 2.00000
15 -8.5945 2.00000
16 -8.3187 2.00000
17 -8.0359 2.00000
18 -7.5512 2.00000
19 -7.3163 2.00000
20 -7.0402 2.00000
21 -6.8281 2.00000
22 -6.3268 2.00002
23 -6.2019 2.00067
24 -6.1179 2.00462
25 -5.8219 2.00709
26 -0.0011 0.00000
27 0.1998 0.00000
28 0.4236 0.00000
29 0.5037 0.00000
30 0.9391 0.00000
31 0.9944 0.00000
32 1.1153 0.00000
33 1.2983 0.00000
34 1.6551 0.00000
35 1.7554 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2770 2.00000
2 -23.7357 2.00000
3 -23.6520 2.00000
4 -23.0905 2.00000
5 -14.1768 2.00000
6 -13.0223 2.00000
7 -12.9644 2.00000
8 -11.1977 2.00000
9 -10.6126 2.00000
10 -9.9998 2.00000
11 -9.6669 2.00000
12 -9.2992 2.00000
13 -9.1475 2.00000
14 -8.7780 2.00000
15 -8.5978 2.00000
16 -8.3559 2.00000
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18 -7.5500 2.00000
19 -7.3148 2.00000
20 -7.0388 2.00000
21 -6.8375 2.00000
22 -6.3172 2.00003
23 -6.1928 2.00085
24 -6.1264 2.00388
25 -5.8098 1.97913
26 -0.0555 0.00000
27 0.1625 0.00000
28 0.4947 0.00000
29 0.5877 0.00000
30 0.6795 0.00000
31 0.8065 0.00000
32 1.3239 0.00000
33 1.4153 0.00000
34 1.6016 0.00000
35 1.7554 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2768 2.00000
2 -23.7357 2.00000
3 -23.6520 2.00000
4 -23.0906 2.00000
5 -14.1748 2.00000
6 -13.0251 2.00000
7 -12.9678 2.00000
8 -11.1868 2.00000
9 -10.6007 2.00000
10 -10.0232 2.00000
11 -9.6694 2.00000
12 -9.3129 2.00000
13 -9.1487 2.00000
14 -8.7793 2.00000
15 -8.5946 2.00000
16 -8.3171 2.00000
17 -8.0349 2.00000
18 -7.5512 2.00000
19 -7.3160 2.00000
20 -7.0407 2.00000
21 -6.8279 2.00000
22 -6.3261 2.00002
23 -6.2026 2.00066
24 -6.1180 2.00461
25 -5.8242 2.01179
26 -0.0006 0.00000
27 0.2754 0.00000
28 0.4304 0.00000
29 0.6399 0.00000
30 0.8655 0.00000
31 1.0746 0.00000
32 1.1622 0.00000
33 1.3363 0.00000
34 1.4800 0.00000
35 1.5866 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2769 2.00000
2 -23.7356 2.00000
3 -23.6521 2.00000
4 -23.0906 2.00000
5 -14.1747 2.00000
6 -13.0251 2.00000
7 -12.9677 2.00000
8 -11.1870 2.00000
9 -10.6012 2.00000
10 -10.0240 2.00000
11 -9.6695 2.00000
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13 -9.1447 2.00000
14 -8.7791 2.00000
15 -8.5947 2.00000
16 -8.3187 2.00000
17 -8.0358 2.00000
18 -7.5512 2.00000
19 -7.3159 2.00000
20 -7.0401 2.00000
21 -6.8280 2.00000
22 -6.3274 2.00002
23 -6.2015 2.00068
24 -6.1183 2.00458
25 -5.8226 2.00854
26 0.0128 0.00000
27 0.2037 0.00000
28 0.4991 0.00000
29 0.6168 0.00000
30 0.8306 0.00000
31 0.9757 0.00000
32 1.1278 0.00000
33 1.3149 0.00000
34 1.5598 0.00000
35 1.5945 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2769 2.00000
2 -23.7357 2.00000
3 -23.6520 2.00000
4 -23.0906 2.00000
5 -14.1768 2.00000
6 -13.0222 2.00000
7 -12.9645 2.00000
8 -11.1975 2.00000
9 -10.6122 2.00000
10 -9.9989 2.00000
11 -9.6669 2.00000
12 -9.2985 2.00000
13 -9.1514 2.00000
14 -8.7783 2.00000
15 -8.5978 2.00000
16 -8.3539 2.00000
17 -8.0270 2.00000
18 -7.5499 2.00000
19 -7.3144 2.00000
20 -7.0395 2.00000
21 -6.8372 2.00000
22 -6.3163 2.00003
23 -6.1934 2.00084
24 -6.1266 2.00386
25 -5.8121 1.98493
26 -0.0740 0.00000
27 0.1923 0.00000
28 0.5251 0.00000
29 0.6683 0.00000
30 0.8229 0.00000
31 0.9046 0.00000
32 1.2474 0.00000
33 1.3415 0.00000
34 1.4496 0.00000
35 1.7174 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2765 2.00000
2 -23.7353 2.00000
3 -23.6516 2.00000
4 -23.0902 2.00000
5 -14.1746 2.00000
6 -13.0249 2.00000
7 -12.9676 2.00000
8 -11.1864 2.00000
9 -10.6003 2.00000
10 -10.0228 2.00000
11 -9.6693 2.00000
12 -9.3124 2.00000
13 -9.1485 2.00000
14 -8.7789 2.00000
15 -8.5942 2.00000
16 -8.3167 2.00000
17 -8.0344 2.00000
18 -7.5503 2.00000
19 -7.3151 2.00000
20 -7.0402 2.00000
21 -6.8273 2.00000
22 -6.3260 2.00002
23 -6.2014 2.00068
24 -6.1179 2.00462
25 -5.8245 2.01231
26 -0.0123 0.00000
27 0.2657 0.00000
28 0.5290 0.00000
29 0.6741 0.00000
30 0.9471 0.00000
31 1.0605 0.00000
32 1.2600 0.00000
33 1.3351 0.00000
34 1.3892 0.00000
35 1.5188 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
13.681 -16.763 -0.028 -0.022 0.003 0.035 0.028 -0.004
-16.763 20.570 0.036 0.029 -0.004 -0.045 -0.036 0.005
-0.028 0.036 -10.247 0.012 -0.052 12.657 -0.016 0.070
-0.022 0.029 0.012 -10.235 0.048 -0.016 12.641 -0.065
0.003 -0.004 -0.052 0.048 -10.355 0.070 -0.065 12.801
0.035 -0.045 12.657 -0.016 0.070 -15.552 0.021 -0.094
0.028 -0.036 -0.016 12.641 -0.065 0.021 -15.531 0.087
-0.004 0.005 0.070 -0.065 12.801 -0.094 0.087 -15.747
total augmentation occupancy for first ion, spin component: 1
3.032 0.585 0.104 0.078 -0.013 0.042 0.032 -0.005
0.585 0.142 0.091 0.072 -0.010 0.019 0.014 -0.002
0.104 0.091 2.284 -0.030 0.111 0.285 -0.017 0.072
0.078 0.072 -0.030 2.270 -0.089 -0.018 0.271 -0.065
-0.013 -0.010 0.111 -0.089 2.504 0.072 -0.064 0.433
0.042 0.019 0.285 -0.018 0.072 0.040 -0.005 0.021
0.032 0.014 -0.017 0.271 -0.064 -0.005 0.037 -0.018
-0.005 -0.002 0.072 -0.065 0.433 0.021 -0.018 0.083
------------------------ 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 552.82361 1243.16531 -627.25933 -7.22430 -67.32897 -533.85692
Hartree 1170.10935 1692.09775 275.93999 -14.69629 -51.13874 -350.55336
E(xc) -204.03377 -203.60776 -204.88243 -0.00786 0.03955 -0.40747
Local -2294.52937 -3495.51751 -242.79485 22.54915 119.99192 870.59018
n-local 15.45414 13.50376 15.89304 1.62250 -1.13374 -0.06022
augment 7.05457 7.11111 7.89219 -0.20514 0.03535 0.44712
Kinetic 738.50548 737.26793 764.24930 -3.95632 -0.57849 14.68983
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0829257 1.5536486 -3.4290313 -1.9182574 -0.1131292 0.8491548
in kB -11.3481031 2.4892206 -5.4939162 -3.0733884 -0.1812530 1.3604966
external PRESSURE = -4.7842662 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
-----------------------------------------------------------------------------------------------
-.504E+02 0.184E+03 0.788E+02 0.516E+02 -.195E+03 -.880E+02 -.113E+01 0.112E+02 0.910E+01 -.163E-04 0.452E-04 0.129E-03
-.195E+03 -.708E+02 -.466E+02 0.207E+03 0.772E+02 0.657E+02 -.123E+02 -.651E+01 -.192E+02 -.214E-03 -.697E-04 -.268E-03
0.160E+03 0.750E+02 -.140E+03 -.173E+03 -.803E+02 0.150E+03 0.131E+02 0.527E+01 -.106E+02 0.210E-03 0.177E-04 -.221E-03
0.144E+03 -.119E+03 0.984E+02 -.158E+03 0.124E+03 -.119E+03 0.158E+02 -.473E+01 0.203E+02 -.376E-03 0.377E-03 -.597E-03
0.913E+02 0.165E+03 -.844E+01 -.928E+02 -.168E+03 0.835E+01 0.145E+01 0.243E+01 0.118E+00 -.248E-03 -.488E-03 0.199E-04
-.173E+03 0.792E+02 0.650E+02 0.175E+03 -.793E+02 -.660E+02 -.230E+01 0.118E+00 0.134E+01 0.394E-03 -.475E-04 -.166E-03
0.927E+02 -.909E+02 -.151E+03 -.915E+02 0.925E+02 0.154E+03 -.102E+01 -.195E+01 -.258E+01 0.254E-03 0.812E-03 -.737E-03
-.533E+02 -.151E+03 0.878E+02 0.595E+02 0.150E+03 -.937E+02 -.668E+01 -.603E-01 0.568E+01 -.103E-02 0.103E-03 0.446E-04
0.434E+01 0.400E+02 -.338E+02 -.407E+01 -.422E+02 0.359E+02 -.271E+00 0.219E+01 -.223E+01 -.133E-04 -.541E-04 0.519E-05
0.365E+02 0.258E+02 0.325E+02 -.385E+02 -.266E+02 -.347E+02 0.197E+01 0.805E+00 0.232E+01 0.831E-05 -.317E-04 0.288E-05
-.262E+02 0.977E+01 0.497E+02 0.270E+02 -.991E+01 -.530E+02 -.765E+00 0.120E-01 0.314E+01 0.203E-04 -.128E-04 -.277E-04
-.441E+02 0.221E+02 -.203E+02 0.465E+02 -.232E+02 0.222E+02 -.233E+01 0.112E+01 -.188E+01 0.129E-04 -.285E-05 -.566E-05
0.430E+02 -.188E+02 -.279E+02 -.455E+02 0.196E+02 0.286E+02 0.272E+01 -.715E+00 -.128E+01 0.140E-04 0.436E-04 0.175E-04
-.167E+02 -.225E+02 -.504E+02 0.188E+02 0.233E+02 0.525E+02 -.213E+01 -.109E+01 -.196E+01 -.114E-04 0.543E-04 -.594E-05
-.104E+02 -.421E+02 -.728E+01 0.129E+02 0.450E+02 0.836E+01 -.332E+01 -.249E+01 -.157E+01 -.429E-04 -.572E-04 -.819E-05
-.248E+01 -.167E+02 0.543E+02 0.204E+01 0.167E+02 -.574E+02 0.339E+00 -.230E+00 0.313E+01 -.598E-04 0.237E-04 0.112E-04
-.347E+02 -.398E+02 0.626E+00 0.360E+02 0.419E+02 0.275E+00 -.216E+01 -.202E+01 -.396E+00 -.694E-04 0.425E-04 -.282E-04
0.296E+02 -.349E+02 0.133E+02 -.325E+02 0.340E+02 -.143E+02 0.378E+01 0.229E+01 0.134E+01 -.279E-04 -.214E-03 0.642E-05
-----------------------------------------------------------------------------------------------
-.465E+01 -.568E+01 -.479E+01 -.107E-12 0.497E-13 0.231E-13 0.464E+01 0.568E+01 0.481E+01 -.119E-02 0.540E-03 -.183E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71935 2.44905 4.91427 0.070837 -0.285499 -0.090383
5.80310 4.86812 5.11537 0.042709 -0.055822 -0.156203
2.70657 3.54096 6.36235 0.008737 0.042053 0.285309
3.27217 5.78399 5.06643 1.133646 -0.317251 -0.140835
3.26442 2.19056 5.61742 -0.096557 -0.068871 0.023167
6.08747 3.31033 4.67557 -0.075451 0.028225 0.266200
2.79161 5.17418 6.52932 0.141284 -0.272918 0.231465
4.91538 6.14045 4.55240 -0.535624 -0.412652 -0.213737
3.39523 1.13899 6.67111 -0.002273 0.030285 -0.132254
2.32317 1.80293 4.52478 0.016626 -0.007504 0.133771
6.43850 3.29492 3.23922 0.045396 -0.132567 -0.170929
7.17283 2.78452 5.54535 0.002864 -0.006735 -0.042818
1.45207 5.55691 7.10176 0.191876 0.152534 -0.550949
3.83001 5.67806 7.48060 0.001927 -0.301311 0.156258
3.93559 7.98787 5.13737 -0.869288 0.425173 -0.493521
4.74410 6.22681 3.07329 -0.104911 -0.186526 0.041638
5.94428 7.22518 4.82456 -0.820368 0.003217 0.504841
3.30500 7.57134 4.87943 0.848568 1.366169 0.348979
-----------------------------------------------------------------------------------
total drift: -0.011318 -0.003700 0.017369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9718087015 eV
energy without entropy= -89.9852630010 energy(sigma->0) = -89.97629347
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.987 0.004 4.224
2 1.241 2.965 0.006 4.212
3 1.235 2.977 0.005 4.216
4 1.249 2.923 0.006 4.178
5 0.671 0.953 0.310 1.934
6 0.675 0.965 0.311 1.951
7 0.670 0.952 0.298 1.921
8 0.668 0.903 0.264 1.835
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.149 0.001 0.000 0.150
14 0.152 0.001 0.000 0.153
15 0.155 0.001 0.000 0.156
16 0.151 0.001 0.000 0.152
17 0.147 0.001 0.000 0.148
18 0.145 0.002 0.000 0.147
--------------------------------------------------
tot 9.15 15.63 1.20 25.99
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.145
User time (sec): 157.393
System time (sec): 0.752
Elapsed time (sec): 158.303
Maximum memory used (kb): 889508.
Average memory used (kb): N/A
Minor page faults: 168099
Major page faults: 0
Voluntary context switches: 2817