./iterations/neb0_image05_iter60_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:16:31
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 0.469 0.222 0.482- 5 1.64 6 1.66
2 0.526 0.476 0.412- 6 1.64 8 1.68
3 0.332 0.363 0.669- 7 1.63 5 1.65
4 0.348 0.601 0.556- 18 1.05 7 1.68 8 2.03
5 0.332 0.230 0.572- 9 1.49 10 1.51 1 1.64 3 1.65
6 0.590 0.329 0.442- 11 1.49 12 1.50 2 1.64 1 1.66
7 0.287 0.518 0.689- 13 1.47 14 1.47 3 1.63 4 1.68
8 0.504 0.641 0.431- 16 1.48 17 1.49 15 1.64 2 1.68 4 2.03
9 0.330 0.113 0.665- 5 1.49
10 0.213 0.233 0.480- 5 1.51
11 0.654 0.270 0.322- 6 1.49
12 0.689 0.340 0.554- 6 1.50
13 0.141 0.536 0.686- 7 1.47
14 0.345 0.569 0.814- 7 1.47
15 0.393 0.762 0.423- 8 1.64
16 0.531 0.681 0.292- 8 1.48
17 0.598 0.695 0.533- 8 1.49
18 0.328 0.693 0.508- 4 1.05
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)
0.469043360 0.222329120 0.481939250
0.525832350 0.475889260 0.411901030
0.331782110 0.363426590 0.669216860
0.347973310 0.601408810 0.555902480
0.331898330 0.229881490 0.572101290
0.590138590 0.328559330 0.442317810
0.286984650 0.518459490 0.688680010
0.503699810 0.641046830 0.431358890
0.329848460 0.113389740 0.664948760
0.212686540 0.232746380 0.480272300
0.654464730 0.269573950 0.321594440
0.689311060 0.339917820 0.554236600
0.140904560 0.536061650 0.686369510
0.344677690 0.569220440 0.814327350
0.393416640 0.761704080 0.422920180
0.530990470 0.681204700 0.291890110
0.598059570 0.694556360 0.532817590
0.328373900 0.693141930 0.508263510
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)
0.46904336 0.22232912 0.48193925
0.52583235 0.47588926 0.41190103
0.33178211 0.36342659 0.66921686
0.34797331 0.60140881 0.55590248
0.33189833 0.22988149 0.57210129
0.59013859 0.32855933 0.44231781
0.28698465 0.51845949 0.68868001
0.50369981 0.64104683 0.43135889
0.32984846 0.11338974 0.66494876
0.21268654 0.23274638 0.48027230
0.65446473 0.26957395 0.32159444
0.68931106 0.33991782 0.55423660
0.14090456 0.53606165 0.68636951
0.34467769 0.56922044 0.81432735
0.39341664 0.76170408 0.42292018
0.53099047 0.68120470 0.29189011
0.59805957 0.69455636 0.53281759
0.32837390 0.69314193 0.50826351
position of ions in cartesian coordinates (Angst):
4.69043360 2.22329120 4.81939250
5.25832350 4.75889260 4.11901030
3.31782110 3.63426590 6.69216860
3.47973310 6.01408810 5.55902480
3.31898330 2.29881490 5.72101290
5.90138590 3.28559330 4.42317810
2.86984650 5.18459490 6.88680010
5.03699810 6.41046830 4.31358890
3.29848460 1.13389740 6.64948760
2.12686540 2.32746380 4.80272300
6.54464730 2.69573950 3.21594440
6.89311060 3.39917820 5.54236600
1.40904560 5.36061650 6.86369510
3.44677690 5.69220440 8.14327350
3.93416640 7.61704080 4.22920180
5.30990470 6.81204700 2.91890110
5.98059570 6.94556360 5.32817590
3.28373900 6.93141930 5.08263510
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4053 (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) : 0.3730643E+03 (-0.1430897E+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 = 1137.48773035
-Hartree energ DENC = -2930.23686536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67390846
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01181278
eigenvalues EBANDS = -267.59708661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.06431761 eV
energy without entropy = 373.05250482 energy(sigma->0) = 373.06038001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3685450E+03 (-0.3564244E+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 = 1137.48773035
-Hartree energ DENC = -2930.23686536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67390846
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00460737
eigenvalues EBANDS = -636.13492684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.51927197 eV
energy without entropy = 4.51466460 energy(sigma->0) = 4.51773618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9823061E+02 (-0.9787368E+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 = 1137.48773035
-Hartree energ DENC = -2930.23686536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67390846
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01179185
eigenvalues EBANDS = -734.37271690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.71133361 eV
energy without entropy = -93.72312546 energy(sigma->0) = -93.71526423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4769165E+01 (-0.4755212E+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 = 1137.48773035
-Hartree energ DENC = -2930.23686536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67390846
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159862
eigenvalues EBANDS = -739.14168899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.48049894 eV
energy without entropy = -98.49209755 energy(sigma->0) = -98.48436514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1023733E+00 (-0.1023331E+00)
number of electron 50.0000032 magnetization
augmentation part 2.6607994 magnetization
Broyden mixing:
rms(total) = 0.21843E+01 rms(broyden)= 0.21834E+01
rms(prec ) = 0.26820E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -2930.23686536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67390846
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159839
eigenvalues EBANDS = -739.24406211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.58287229 eV
energy without entropy = -98.59447068 energy(sigma->0) = -98.58673842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8226466E+01 (-0.2873511E+01)
number of electron 50.0000029 magnetization
augmentation part 2.1099055 magnetization
Broyden mixing:
rms(total) = 0.11230E+01 rms(broyden)= 0.11227E+01
rms(prec ) = 0.12596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3029.19863573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15943539
PAW double counting = 3067.78254926 -3006.11158082
entropy T*S EENTRO = 0.01166919
eigenvalues EBANDS = -637.12272529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35640646 eV
energy without entropy = -90.36807565 energy(sigma->0) = -90.36029619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8448592E+00 (-0.1745694E+00)
number of electron 50.0000028 magnetization
augmentation part 2.0245244 magnetization
Broyden mixing:
rms(total) = 0.46641E+00 rms(broyden)= 0.46634E+00
rms(prec ) = 0.57351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.1288 1.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3054.85357428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20775029
PAW double counting = 4622.22704833 -4560.66078833
entropy T*S EENTRO = 0.01162004
eigenvalues EBANDS = -612.56648487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51154727 eV
energy without entropy = -89.52316731 energy(sigma->0) = -89.51542061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3793437E+00 (-0.6029813E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0465326 magnetization
Broyden mixing:
rms(total) = 0.15535E+00 rms(broyden)= 0.15533E+00
rms(prec ) = 0.21870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
2.1649 1.0980 1.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3069.97567296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42944862
PAW double counting = 5309.22445673 -5247.65509015
entropy T*S EENTRO = 0.01161462
eigenvalues EBANDS = -598.28984195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13220353 eV
energy without entropy = -89.14381816 energy(sigma->0) = -89.13607508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8483026E-01 (-0.1243356E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0487050 magnetization
Broyden mixing:
rms(total) = 0.43207E-01 rms(broyden)= 0.43185E-01
rms(prec ) = 0.90251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
2.3531 1.1107 1.1107 1.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3085.53444868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38204004
PAW double counting = 5582.72407555 -5521.20422082
entropy T*S EENTRO = 0.01161637
eigenvalues EBANDS = -583.54931727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04737328 eV
energy without entropy = -89.05898965 energy(sigma->0) = -89.05124540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.1105813E-01 (-0.4238002E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0377836 magnetization
Broyden mixing:
rms(total) = 0.31690E-01 rms(broyden)= 0.31677E-01
rms(prec ) = 0.58546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5886
2.3848 2.3848 0.9207 1.1264 1.1264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3094.32545580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74132634
PAW double counting = 5623.36351307 -5561.85793585
entropy T*S EENTRO = 0.01161727
eigenvalues EBANDS = -575.09226173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03631515 eV
energy without entropy = -89.04793242 energy(sigma->0) = -89.04018757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2317427E-02 (-0.9397159E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0426339 magnetization
Broyden mixing:
rms(total) = 0.12277E-01 rms(broyden)= 0.12272E-01
rms(prec ) = 0.32090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
2.6997 2.1964 0.9738 1.1696 1.1492 1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3096.64436583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71323059
PAW double counting = 5557.01836740 -5495.47239625
entropy T*S EENTRO = 0.01161716
eigenvalues EBANDS = -572.78796720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03863258 eV
energy without entropy = -89.05024974 energy(sigma->0) = -89.04250497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.2342730E-02 (-0.2516875E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0426769 magnetization
Broyden mixing:
rms(total) = 0.10075E-01 rms(broyden)= 0.10073E-01
rms(prec ) = 0.22182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6346
2.9865 2.6200 1.4678 0.9464 1.1813 1.1200 1.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3099.20273490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79372668
PAW double counting = 5562.63830252 -5501.08763937
entropy T*S EENTRO = 0.01161721
eigenvalues EBANDS = -570.31712900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04097531 eV
energy without entropy = -89.05259252 energy(sigma->0) = -89.04484771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.5212927E-02 (-0.1524924E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0430763 magnetization
Broyden mixing:
rms(total) = 0.67741E-02 rms(broyden)= 0.67727E-02
rms(prec ) = 0.12389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7240
3.7360 2.3669 2.3669 0.9296 1.1096 1.1096 1.0868 1.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3100.80196147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79253627
PAW double counting = 5548.85843403 -5487.29857065
entropy T*S EENTRO = 0.01161696
eigenvalues EBANDS = -568.73112492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04618824 eV
energy without entropy = -89.05780520 energy(sigma->0) = -89.05006056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2870758E-02 (-0.7963600E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0415370 magnetization
Broyden mixing:
rms(total) = 0.34971E-02 rms(broyden)= 0.34950E-02
rms(prec ) = 0.70332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8060
4.7713 2.5503 2.3150 0.9023 1.0751 1.1799 1.1799 1.1403 1.1403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3101.91024322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82623173
PAW double counting = 5561.15174727 -5499.59543553
entropy T*S EENTRO = 0.01161719
eigenvalues EBANDS = -567.65585797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04905899 eV
energy without entropy = -89.06067619 energy(sigma->0) = -89.05293139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2747770E-02 (-0.4493524E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0414630 magnetization
Broyden mixing:
rms(total) = 0.25639E-02 rms(broyden)= 0.25624E-02
rms(prec ) = 0.43402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8703
5.7009 2.7089 2.2324 1.6869 0.9260 0.9749 1.1265 1.1265 1.1102 1.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3102.09352237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81581785
PAW double counting = 5557.92235778 -5496.36619372
entropy T*S EENTRO = 0.01161735
eigenvalues EBANDS = -567.46476520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05180676 eV
energy without entropy = -89.06342411 energy(sigma->0) = -89.05567921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.1165005E-02 (-0.8749258E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0417586 magnetization
Broyden mixing:
rms(total) = 0.12537E-02 rms(broyden)= 0.12534E-02
rms(prec ) = 0.24499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9777
6.3471 2.9847 2.5554 2.0328 1.1622 1.1622 1.3644 1.1433 1.1433 0.9294
0.9294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3102.07369776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80975130
PAW double counting = 5558.54059087 -5496.98387626
entropy T*S EENTRO = 0.01161724
eigenvalues EBANDS = -567.48023870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05297177 eV
energy without entropy = -89.06458901 energy(sigma->0) = -89.05684418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1015115E-02 (-0.1773748E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0420070 magnetization
Broyden mixing:
rms(total) = 0.16684E-02 rms(broyden)= 0.16674E-02
rms(prec ) = 0.22432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9691
6.7541 3.3029 2.6026 1.8865 1.7127 1.1220 1.1220 1.1496 1.1496 0.9501
0.9501 0.9264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3102.07433709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80686714
PAW double counting = 5559.28172536 -5497.72487907
entropy T*S EENTRO = 0.01161717
eigenvalues EBANDS = -567.47786193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05398688 eV
energy without entropy = -89.06560405 energy(sigma->0) = -89.05785927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1877558E-03 (-0.5275135E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0418737 magnetization
Broyden mixing:
rms(total) = 0.91800E-03 rms(broyden)= 0.91724E-03
rms(prec ) = 0.12379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9065
7.0511 3.5470 2.5623 2.1549 1.3731 1.1150 1.1150 0.9184 0.9184 1.0203
1.0203 0.9945 0.9945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3102.07666260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80722609
PAW double counting = 5558.82155353 -5497.26504353
entropy T*S EENTRO = 0.01161727
eigenvalues EBANDS = -567.47574695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05417464 eV
energy without entropy = -89.06579191 energy(sigma->0) = -89.05804706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4554392E-04 (-0.1430139E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0419056 magnetization
Broyden mixing:
rms(total) = 0.60083E-03 rms(broyden)= 0.60064E-03
rms(prec ) = 0.84263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9513
7.2888 3.9091 2.5183 2.3272 1.6584 1.2067 1.2067 1.1829 1.1829 0.9214
0.9820 0.9820 0.9756 0.9756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3102.06164353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80610519
PAW double counting = 5558.65482664 -5497.09815123
entropy T*S EENTRO = 0.01161725
eigenvalues EBANDS = -567.48985604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05422018 eV
energy without entropy = -89.06583743 energy(sigma->0) = -89.05809260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 491
total energy-change (2. order) :-0.1238938E-03 (-0.2798430E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0418267 magnetization
Broyden mixing:
rms(total) = 0.59595E-03 rms(broyden)= 0.59540E-03
rms(prec ) = 0.77829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9377
7.3826 4.1024 2.6883 2.6883 1.9214 1.1411 1.1411 1.1520 1.1520 1.2167
0.9034 0.9034 0.9481 0.9072 0.8169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3102.05586587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80625019
PAW double counting = 5558.70372635 -5497.14720165
entropy T*S EENTRO = 0.01161724
eigenvalues EBANDS = -567.49575188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05434408 eV
energy without entropy = -89.06596132 energy(sigma->0) = -89.05821649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2595780E-04 (-0.3509668E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0418011 magnetization
Broyden mixing:
rms(total) = 0.37467E-03 rms(broyden)= 0.37464E-03
rms(prec ) = 0.48030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9665
7.7492 4.5387 2.7078 2.7078 1.9482 1.4627 0.9953 0.9953 1.1798 1.1798
1.1401 1.1401 0.9583 0.9583 0.9014 0.9014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3102.05282722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80624748
PAW double counting = 5558.58390124 -5497.02735336
entropy T*S EENTRO = 0.01161724
eigenvalues EBANDS = -567.49883696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05437004 eV
energy without entropy = -89.06598728 energy(sigma->0) = -89.05824245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1180341E-04 (-0.6299646E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0418013 magnetization
Broyden mixing:
rms(total) = 0.21183E-03 rms(broyden)= 0.21140E-03
rms(prec ) = 0.27594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9274
7.8333 4.7298 2.6767 2.5535 2.0502 1.6450 0.9621 0.9621 1.1180 1.1180
1.1351 1.1351 1.0729 1.0729 0.9347 0.9347 0.8318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3102.05296922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80621843
PAW double counting = 5558.54086736 -5496.98426566
entropy T*S EENTRO = 0.01161724
eigenvalues EBANDS = -567.49873152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05438184 eV
energy without entropy = -89.06599908 energy(sigma->0) = -89.05825425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3530361E-05 (-0.9841324E-07)
number of electron 50.0000028 magnetization
augmentation part 2.0418013 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.48773035
-Hartree energ DENC = -3102.05323362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80620988
PAW double counting = 5558.52881114 -5496.97218002
entropy T*S EENTRO = 0.01161724
eigenvalues EBANDS = -567.49849153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05438537 eV
energy without entropy = -89.06600261 energy(sigma->0) = -89.05825778
--------------------------------------------------------------------------------------------------------
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 -79.5543 2 -79.2751 3 -79.9699 4 -80.4819 5 -93.2025
6 -92.9525 7 -93.5057 8 -92.9977 9 -39.6596 10 -39.6870
11 -39.4681 12 -39.4622 13 -40.1192 14 -40.0907 15 -39.1099
16 -38.9403 17 -39.5818 18 -43.3884
E-fermi : -5.0692 XC(G=0): -2.5869 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8107 2.00000
2 -24.1101 2.00000
3 -23.6609 2.00000
4 -23.0889 2.00000
5 -14.7402 2.00000
6 -13.3989 2.00000
7 -13.1674 2.00000
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10 -10.2222 2.00000
11 -9.5798 2.00000
12 -9.3084 2.00000
13 -9.2287 2.00000
14 -8.9069 2.00000
15 -8.3821 2.00000
16 -8.2917 2.00000
17 -8.1662 2.00000
18 -7.4875 2.00000
19 -7.3400 2.00000
20 -7.0087 2.00000
21 -6.8457 2.00000
22 -6.4584 2.00000
23 -6.2470 2.00000
24 -5.8346 2.00000
25 -5.2329 1.98937
26 -0.0555 -0.00000
27 0.0934 -0.00000
28 0.2548 0.00000
29 0.6531 0.00000
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31 1.0550 0.00000
32 1.3209 0.00000
33 1.5606 0.00000
34 1.6186 0.00000
35 1.6521 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8113 2.00000
2 -24.1105 2.00000
3 -23.6614 2.00000
4 -23.0894 2.00000
5 -14.7405 2.00000
6 -13.3994 2.00000
7 -13.1676 2.00000
8 -11.6023 2.00000
9 -10.6157 2.00000
10 -10.2231 2.00000
11 -9.5803 2.00000
12 -9.3088 2.00000
13 -9.2300 2.00000
14 -8.9063 2.00000
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19 -7.3410 2.00000
20 -7.0102 2.00000
21 -6.8471 2.00000
22 -6.4596 2.00000
23 -6.2464 2.00000
24 -5.8370 2.00000
25 -5.2339 1.99182
26 0.0156 -0.00000
27 0.2299 -0.00000
28 0.2800 0.00000
29 0.6041 0.00000
30 0.7210 0.00000
31 1.0179 0.00000
32 1.1585 0.00000
33 1.4892 0.00000
34 1.5331 0.00000
35 1.7105 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8112 2.00000
2 -24.1106 2.00000
3 -23.6614 2.00000
4 -23.0895 2.00000
5 -14.7398 2.00000
6 -13.4010 2.00000
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8 -11.6007 2.00000
9 -10.6129 2.00000
10 -10.2221 2.00000
11 -9.5814 2.00000
12 -9.3224 2.00000
13 -9.2276 2.00000
14 -8.9052 2.00000
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20 -7.0076 2.00000
21 -6.8393 2.00000
22 -6.4580 2.00000
23 -6.2458 2.00000
24 -5.8429 2.00000
25 -5.2423 2.01011
26 -0.0363 -0.00000
27 0.1371 -0.00000
28 0.3046 0.00000
29 0.6619 0.00000
30 0.8906 0.00000
31 1.0760 0.00000
32 1.2379 0.00000
33 1.4264 0.00000
34 1.5620 0.00000
35 1.6384 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8112 2.00000
2 -24.1106 2.00000
3 -23.6613 2.00000
4 -23.0894 2.00000
5 -14.7405 2.00000
6 -13.3993 2.00000
7 -13.1676 2.00000
8 -11.6022 2.00000
9 -10.6164 2.00000
10 -10.2227 2.00000
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20 -7.0078 2.00000
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22 -6.4607 2.00000
23 -6.2478 2.00000
24 -5.8354 2.00000
25 -5.2331 1.98981
26 -0.0045 -0.00000
27 0.1534 -0.00000
28 0.2732 0.00000
29 0.5843 0.00000
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31 1.0841 0.00000
32 1.2787 0.00000
33 1.4356 0.00000
34 1.5850 0.00000
35 1.6877 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8112 2.00000
2 -24.1106 2.00000
3 -23.6612 2.00000
4 -23.0894 2.00000
5 -14.7397 2.00000
6 -13.4011 2.00000
7 -13.1678 2.00000
8 -11.6007 2.00000
9 -10.6117 2.00000
10 -10.2224 2.00000
11 -9.5814 2.00000
12 -9.3223 2.00000
13 -9.2284 2.00000
14 -8.9040 2.00000
15 -8.3820 2.00000
16 -8.2935 2.00000
17 -8.1646 2.00000
18 -7.4860 2.00000
19 -7.3375 2.00000
20 -7.0083 2.00000
21 -6.8399 2.00000
22 -6.4584 2.00000
23 -6.2445 2.00000
24 -5.8448 2.00000
25 -5.2424 2.01029
26 0.0549 -0.00000
27 0.1983 -0.00000
28 0.3682 0.00000
29 0.6277 0.00000
30 0.8028 0.00000
31 1.0344 0.00000
32 1.2007 0.00000
33 1.3788 0.00000
34 1.4322 0.00000
35 1.5266 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8112 2.00000
2 -24.1106 2.00000
3 -23.6614 2.00000
4 -23.0894 2.00000
5 -14.7398 2.00000
6 -13.4010 2.00000
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14 -8.9052 2.00000
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17 -8.1639 2.00000
18 -7.4865 2.00000
19 -7.3378 2.00000
20 -7.0059 2.00000
21 -6.8395 2.00000
22 -6.4597 2.00000
23 -6.2457 2.00000
24 -5.8430 2.00000
25 -5.2418 2.00895
26 -0.0158 -0.00000
27 0.1150 -0.00000
28 0.4248 0.00000
29 0.6818 0.00000
30 0.9239 0.00000
31 1.0502 0.00000
32 1.2009 0.00000
33 1.3238 0.00000
34 1.4509 0.00000
35 1.6059 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8112 2.00000
2 -24.1105 2.00000
3 -23.6614 2.00000
4 -23.0894 2.00000
5 -14.7405 2.00000
6 -13.3994 2.00000
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8 -11.6024 2.00000
9 -10.6152 2.00000
10 -10.2229 2.00000
11 -9.5804 2.00000
12 -9.3089 2.00000
13 -9.2310 2.00000
14 -8.9061 2.00000
15 -8.3812 2.00000
16 -8.2928 2.00000
17 -8.1675 2.00000
18 -7.4880 2.00000
19 -7.3414 2.00000
20 -7.0086 2.00000
21 -6.8472 2.00000
22 -6.4611 2.00000
23 -6.2463 2.00000
24 -5.8370 2.00000
25 -5.2335 1.99076
26 -0.0185 -0.00000
27 0.2876 0.00000
28 0.3735 0.00000
29 0.6215 0.00000
30 0.7821 0.00000
31 0.9343 0.00000
32 1.2277 0.00000
33 1.3528 0.00000
34 1.5508 0.00000
35 1.6350 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8108 2.00000
2 -24.1102 2.00000
3 -23.6610 2.00000
4 -23.0890 2.00000
5 -14.7396 2.00000
6 -13.4008 2.00000
7 -13.1675 2.00000
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9 -10.6111 2.00000
10 -10.2221 2.00000
11 -9.5812 2.00000
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14 -8.9036 2.00000
15 -8.3806 2.00000
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18 -7.4856 2.00000
19 -7.3373 2.00000
20 -7.0065 2.00000
21 -6.8394 2.00000
22 -6.4595 2.00000
23 -6.2437 2.00000
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25 -5.2417 2.00889
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31 1.1322 0.00000
32 1.2033 0.00000
33 1.2815 0.00000
34 1.4052 0.00000
35 1.6165 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
13.655 -16.730 -0.051 -0.026 0.010 0.065 0.033 -0.013
-16.730 20.526 0.065 0.033 -0.013 -0.083 -0.042 0.017
-0.051 0.065 -10.234 0.010 -0.039 12.640 -0.013 0.052
-0.026 0.033 0.010 -10.227 0.058 -0.013 12.630 -0.078
0.010 -0.013 -0.039 0.058 -10.310 0.052 -0.078 12.741
0.065 -0.083 12.640 -0.013 0.052 -15.529 0.018 -0.069
0.033 -0.042 -0.013 12.630 -0.078 0.018 -15.515 0.105
-0.013 0.017 0.052 -0.078 12.741 -0.069 0.105 -15.665
total augmentation occupancy for first ion, spin component: 1
2.991 0.562 0.179 0.087 -0.037 0.073 0.035 -0.015
0.562 0.139 0.169 0.084 -0.034 0.034 0.016 -0.007
0.179 0.169 2.278 -0.027 0.073 0.292 -0.015 0.053
0.087 0.084 -0.027 2.281 -0.112 -0.015 0.284 -0.080
-0.037 -0.034 0.073 -0.112 2.423 0.053 -0.080 0.395
0.073 0.034 0.292 -0.015 0.053 0.042 -0.005 0.015
0.035 0.016 -0.015 0.284 -0.080 -0.005 0.041 -0.022
-0.015 -0.007 0.053 -0.080 0.395 0.015 -0.022 0.072
------------------------ 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 -20.85601 1329.63845 -171.29686 -85.59792 -92.84682 -704.38869
Hartree 737.93900 1719.11351 645.00204 -51.15271 -57.17623 -486.41738
E(xc) -204.30679 -203.37492 -204.48137 -0.02901 -0.34668 -0.68230
Local -1301.24677 -3596.65966 -1066.75841 132.27178 143.01644 1174.74401
n-local 13.55982 14.89576 16.33877 -2.01672 1.69253 1.91022
augment 7.92689 6.25868 7.89241 0.56553 0.18299 0.40133
Kinetic 757.16606 718.91562 763.30034 6.75808 5.26084 12.98344
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2847457 -3.6794967 -2.4700189 0.7990142 -0.2169267 -1.4493675
in kB -3.6605678 -5.8952062 -3.9574084 1.2801624 -0.3475551 -2.3221437
external PRESSURE = -4.5043941 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
-----------------------------------------------------------------------------------------------
-.462E+02 0.206E+03 0.733E+02 0.505E+02 -.227E+03 -.838E+02 -.422E+01 0.212E+02 0.107E+02 0.128E-03 -.582E-03 -.378E-03
-.837E+02 -.335E+02 0.148E+03 0.760E+02 0.336E+02 -.159E+03 0.774E+01 -.850E-01 0.108E+02 0.106E-04 0.248E-03 -.202E-03
0.541E+02 0.718E+02 -.182E+03 -.447E+02 -.786E+02 0.197E+03 -.944E+01 0.675E+01 -.149E+02 -.220E-03 0.141E-03 -.125E-03
0.852E+02 -.123E+03 -.169E+02 -.771E+02 0.113E+03 0.106E+02 -.836E+01 0.102E+02 0.639E+01 0.234E-03 0.647E-04 -.194E-03
0.120E+03 0.142E+03 -.133E+02 -.122E+03 -.145E+03 0.132E+02 0.178E+01 0.249E+01 0.843E-01 -.155E-03 -.367E-03 -.228E-03
-.177E+03 0.632E+02 0.438E+02 0.180E+03 -.636E+02 -.440E+02 -.344E+01 0.461E+00 0.146E+00 0.167E-03 0.257E-04 -.206E-03
0.108E+03 -.779E+02 -.147E+03 -.110E+03 0.783E+02 0.151E+03 0.263E+01 -.334E+00 -.341E+01 0.584E-04 0.571E-03 -.336E-03
-.601E+02 -.146E+03 0.590E+02 0.691E+02 0.152E+03 -.638E+02 -.899E+01 -.593E+01 0.444E+01 -.165E-03 0.547E-04 0.659E-05
0.105E+02 0.418E+02 -.299E+02 -.105E+02 -.442E+02 0.318E+02 0.202E-01 0.247E+01 -.200E+01 -.295E-04 -.889E-04 -.283E-04
0.460E+02 0.158E+02 0.263E+02 -.483E+02 -.157E+02 -.280E+02 0.242E+01 -.377E-01 0.190E+01 -.470E-04 -.377E-04 -.350E-04
-.327E+02 0.215E+02 0.397E+02 0.341E+02 -.226E+02 -.422E+02 -.136E+01 0.128E+01 0.256E+01 0.634E-04 -.647E-04 -.652E-04
-.467E+02 0.514E+01 -.276E+02 0.486E+02 -.494E+01 0.298E+02 -.205E+01 -.237E+00 -.229E+01 0.667E-04 -.694E-05 -.676E-05
0.518E+02 -.116E+02 -.139E+02 -.554E+02 0.120E+02 0.138E+02 0.326E+01 -.389E+00 0.442E-01 -.391E-04 0.144E-04 0.867E-05
-.625E+01 -.211E+02 -.496E+02 0.770E+01 0.223E+02 0.525E+02 -.128E+01 -.113E+01 -.283E+01 0.928E-05 0.646E-04 0.326E-04
0.120E+02 -.443E+02 0.230E+02 -.128E+02 0.461E+02 -.237E+02 0.852E+00 -.197E+01 0.748E+00 0.460E-04 0.336E-04 -.756E-05
-.132E+02 -.253E+02 0.450E+02 0.142E+02 0.261E+02 -.484E+02 -.477E+00 -.902E+00 0.295E+01 0.379E-04 0.661E-04 -.231E-04
-.390E+02 -.300E+02 -.215E+02 0.411E+02 0.312E+02 0.236E+02 -.200E+01 -.117E+01 -.214E+01 -.341E-04 0.385E-04 -.327E-04
0.383E+02 -.822E+02 0.287E+02 -.399E+02 0.866E+02 -.304E+02 0.131E+01 -.465E+01 0.228E+01 0.871E-04 -.285E-03 0.165E-03
-----------------------------------------------------------------------------------------------
0.216E+02 -.281E+02 -.156E+02 0.639E-13 0.142E-12 0.103E-12 -.216E+02 0.281E+02 0.156E+02 0.220E-03 -.111E-03 -.166E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69043 2.22329 4.81939 0.015661 0.191442 0.160111
5.25832 4.75889 4.11901 0.039193 0.034327 0.101053
3.31782 3.63427 6.69217 -0.034271 -0.105103 0.049968
3.47973 6.01409 5.55902 -0.180362 0.154412 0.042608
3.31898 2.29881 5.72101 -0.073907 -0.260515 -0.060023
5.90139 3.28559 4.42318 -0.090663 0.058117 -0.028801
2.86985 5.18459 6.88680 0.075692 0.053484 -0.259300
5.03700 6.41047 4.31359 0.013560 0.163701 -0.399779
3.29848 1.13390 6.64949 -0.040768 0.000563 -0.116019
2.12687 2.32746 4.80272 0.189370 0.021234 0.180452
6.54465 2.69574 3.21594 -0.030236 0.136081 -0.000614
6.89311 3.39918 5.54237 -0.126487 -0.031744 -0.046332
1.40905 5.36062 6.86370 -0.304398 0.004182 -0.015063
3.44678 5.69220 8.14327 0.161189 0.071469 0.137603
3.93417 7.61704 4.22920 0.040872 -0.166350 0.135446
5.30990 6.81205 2.91890 0.527618 -0.071659 -0.387219
5.98060 6.94556 5.32818 0.040095 -0.004838 -0.033487
3.28374 6.93142 5.08264 -0.222159 -0.248802 0.539396
-----------------------------------------------------------------------------------
total drift: -0.001247 -0.001119 -0.017428
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.0543853690 eV
energy without entropy= -89.0660026067 energy(sigma->0) = -89.05825778
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.960 0.006 4.206
2 1.234 2.971 0.004 4.209
3 1.235 2.979 0.005 4.219
4 1.246 2.952 0.007 4.205
5 0.672 0.950 0.300 1.923
6 0.669 0.949 0.303 1.921
7 0.678 0.964 0.296 1.937
8 0.660 0.900 0.237 1.797
9 0.152 0.001 0.000 0.153
10 0.150 0.001 0.000 0.151
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.154 0.001 0.000 0.155
14 0.153 0.001 0.000 0.154
15 0.149 0.001 0.000 0.150
16 0.154 0.001 0.000 0.155
17 0.151 0.001 0.000 0.152
18 0.126 0.005 0.000 0.131
--------------------------------------------------
tot 9.13 15.64 1.16 25.92
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): 162.328
User time (sec): 161.396
System time (sec): 0.932
Elapsed time (sec): 162.865
Maximum memory used (kb): 886384.
Average memory used (kb): N/A
Minor page faults: 182932
Major page faults: 0
Voluntary context switches: 5690