iterations/neb0_image06_iter272_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 09:11:56
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.250 0.489- 6 1.63 5 1.65
2 0.584 0.490 0.526- 6 1.65 8 1.66
3 0.259 0.354 0.633- 7 1.65 5 1.65
4 0.327 0.575 0.509- 7 1.67 8 1.77
5 0.325 0.221 0.560- 10 1.48 9 1.49 1 1.65 3 1.65
6 0.608 0.336 0.471- 12 1.49 11 1.50 1 1.63 2 1.65
7 0.276 0.516 0.656- 14 1.49 13 1.50 3 1.65 4 1.67
8 0.494 0.612 0.459- 16 1.47 17 1.52 2 1.66 4 1.77
9 0.341 0.119 0.667- 5 1.49
10 0.237 0.177 0.450- 5 1.48
11 0.641 0.343 0.325- 6 1.50
12 0.718 0.276 0.552- 6 1.49
13 0.145 0.563 0.713- 7 1.50
14 0.382 0.561 0.751- 7 1.49
15 0.399 0.792 0.503-
16 0.474 0.614 0.313- 8 1.47
17 0.595 0.725 0.476- 8 1.52
18 0.336 0.750 0.477-
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)
0.470804740 0.249636380 0.489188150
0.584268980 0.489678630 0.525762010
0.258707180 0.353712290 0.632889810
0.327499460 0.574945980 0.508761100
0.325004790 0.221304980 0.560084350
0.608160900 0.335708060 0.471292990
0.275822660 0.516060430 0.655928070
0.493643590 0.611766030 0.459386930
0.340683310 0.119390140 0.667194630
0.236607520 0.176611700 0.450204980
0.640524010 0.343475750 0.324840720
0.718333600 0.275592770 0.551833690
0.145009860 0.563108550 0.713305900
0.381855970 0.560840250 0.750844280
0.399230760 0.792303930 0.502702680
0.473514750 0.613967770 0.313472620
0.594908650 0.724511210 0.476195120
0.335505320 0.749903290 0.477170290
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)
0.47080474 0.24963638 0.48918815
0.58426898 0.48967863 0.52576201
0.25870718 0.35371229 0.63288981
0.32749946 0.57494598 0.50876110
0.32500479 0.22130498 0.56008435
0.60816090 0.33570806 0.47129299
0.27582266 0.51606043 0.65592807
0.49364359 0.61176603 0.45938693
0.34068331 0.11939014 0.66719463
0.23660752 0.17661170 0.45020498
0.64052401 0.34347575 0.32484072
0.71833360 0.27559277 0.55183369
0.14500986 0.56310855 0.71330590
0.38185597 0.56084025 0.75084428
0.39923076 0.79230393 0.50270268
0.47351475 0.61396777 0.31347262
0.59490865 0.72451121 0.47619512
0.33550532 0.74990329 0.47717029
position of ions in cartesian coordinates (Angst):
4.70804740 2.49636380 4.89188150
5.84268980 4.89678630 5.25762010
2.58707180 3.53712290 6.32889810
3.27499460 5.74945980 5.08761100
3.25004790 2.21304980 5.60084350
6.08160900 3.35708060 4.71292990
2.75822660 5.16060430 6.55928070
4.93643590 6.11766030 4.59386930
3.40683310 1.19390140 6.67194630
2.36607520 1.76611700 4.50204980
6.40524010 3.43475750 3.24840720
7.18333600 2.75592770 5.51833690
1.45009860 5.63108550 7.13305900
3.81855970 5.60840250 7.50844280
3.99230760 7.92303930 5.02702680
4.73514750 6.13967770 3.13472620
5.94908650 7.24511210 4.76195120
3.35505320 7.49903290 4.77170290
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 4062 (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) : 0.3724614E+03 (-0.1430748E+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 = 1165.16123530
-Hartree energ DENC = -2960.38242110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48661716
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00667180
eigenvalues EBANDS = -265.53547847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.46144267 eV
energy without entropy = 372.45477087 energy(sigma->0) = 372.45921874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3675972E+03 (-0.3557468E+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 = 1165.16123530
-Hartree energ DENC = -2960.38242110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48661716
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00223059
eigenvalues EBANDS = -633.12820659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.86427334 eV
energy without entropy = 4.86204275 energy(sigma->0) = 4.86352981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9979745E+02 (-0.9939450E+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 = 1165.16123530
-Hartree energ DENC = -2960.38242110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48661716
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02793651
eigenvalues EBANDS = -732.95135996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.93317411 eV
energy without entropy = -94.96111062 energy(sigma->0) = -94.94248628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4375026E+01 (-0.4359311E+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 = 1165.16123530
-Hartree energ DENC = -2960.38242110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48661716
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03095988
eigenvalues EBANDS = -737.32940884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.30819962 eV
energy without entropy = -99.33915950 energy(sigma->0) = -99.31851958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9057015E-01 (-0.9052239E-01)
number of electron 50.0000041 magnetization
augmentation part 2.6673892 magnetization
Broyden mixing:
rms(total) = 0.22127E+01 rms(broyden)= 0.22118E+01
rms(prec ) = 0.27158E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -2960.38242110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48661716
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03089758
eigenvalues EBANDS = -737.41991670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.39876977 eV
energy without entropy = -99.42966735 energy(sigma->0) = -99.40906897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8372933E+01 (-0.2975361E+01)
number of electron 50.0000035 magnetization
augmentation part 2.0906478 magnetization
Broyden mixing:
rms(total) = 0.11551E+01 rms(broyden)= 0.11547E+01
rms(prec ) = 0.12864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
1.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3060.61739677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.08974797
PAW double counting = 3084.34135695 -3022.64635030
entropy T*S EENTRO = 0.01360580
eigenvalues EBANDS = -634.00318738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02583722 eV
energy without entropy = -91.03944303 energy(sigma->0) = -91.03037249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7987616E+00 (-0.1675732E+00)
number of electron 50.0000033 magnetization
augmentation part 2.0081063 magnetization
Broyden mixing:
rms(total) = 0.47887E+00 rms(broyden)= 0.47880E+00
rms(prec ) = 0.58468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
1.1147 1.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3085.65279651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06581936
PAW double counting = 4664.86271462 -4603.24015065
entropy T*S EENTRO = 0.01409225
eigenvalues EBANDS = -610.07314123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22707567 eV
energy without entropy = -90.24116792 energy(sigma->0) = -90.23177309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3745504E+00 (-0.5686566E-01)
number of electron 50.0000034 magnetization
augmentation part 2.0316153 magnetization
Broyden mixing:
rms(total) = 0.16349E+00 rms(broyden)= 0.16347E+00
rms(prec ) = 0.22555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
2.1761 1.1029 1.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3101.42929699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.29679747
PAW double counting = 5380.46393819 -5318.82724166
entropy T*S EENTRO = 0.01407667
eigenvalues EBANDS = -595.16718542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85252524 eV
energy without entropy = -89.86660191 energy(sigma->0) = -89.85721746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8782127E-01 (-0.1247848E-01)
number of electron 50.0000034 magnetization
augmentation part 2.0311394 magnetization
Broyden mixing:
rms(total) = 0.43675E-01 rms(broyden)= 0.43655E-01
rms(prec ) = 0.87712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4968
2.3610 1.0762 1.0762 1.4737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3117.87459211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28708290
PAW double counting = 5658.26487917 -5596.68089453
entropy T*S EENTRO = 0.01406011
eigenvalues EBANDS = -579.57162599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76470397 eV
energy without entropy = -89.77876408 energy(sigma->0) = -89.76939067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9662597E-02 (-0.3505588E-02)
number of electron 50.0000034 magnetization
augmentation part 2.0225223 magnetization
Broyden mixing:
rms(total) = 0.29655E-01 rms(broyden)= 0.29646E-01
rms(prec ) = 0.56525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6458
2.4727 2.4727 0.9698 1.1570 1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3126.11225720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61070669
PAW double counting = 5673.77643116 -5612.20288760
entropy T*S EENTRO = 0.01401642
eigenvalues EBANDS = -571.63743733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.75504137 eV
energy without entropy = -89.76905778 energy(sigma->0) = -89.75971351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3953275E-02 (-0.1439710E-02)
number of electron 50.0000034 magnetization
augmentation part 2.0307248 magnetization
Broyden mixing:
rms(total) = 0.20189E-01 rms(broyden)= 0.20177E-01
rms(prec ) = 0.35920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
2.5923 2.1874 1.0601 1.0601 1.0864 1.0864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3129.07342091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58724224
PAW double counting = 5593.06698219 -5531.45028160
entropy T*S EENTRO = 0.01410318
eigenvalues EBANDS = -568.70000624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.75899464 eV
energy without entropy = -89.77309782 energy(sigma->0) = -89.76369570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5342357E-03 (-0.4352262E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0260355 magnetization
Broyden mixing:
rms(total) = 0.10409E-01 rms(broyden)= 0.10404E-01
rms(prec ) = 0.24072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5987
2.8955 2.5618 1.3086 1.3086 0.9410 1.0877 1.0877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3131.27573939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68575697
PAW double counting = 5619.36064515 -5557.75396833
entropy T*S EENTRO = 0.01408918
eigenvalues EBANDS = -566.58669896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.75952888 eV
energy without entropy = -89.77361806 energy(sigma->0) = -89.76422527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 590
total energy-change (2. order) :-0.4805987E-02 (-0.4235005E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0273395 magnetization
Broyden mixing:
rms(total) = 0.10526E-01 rms(broyden)= 0.10519E-01
rms(prec ) = 0.16577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6098
3.2391 2.2910 2.2910 1.1303 1.1303 0.9398 0.9284 0.9284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3133.14158159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68366136
PAW double counting = 5603.21855596 -5541.59411403
entropy T*S EENTRO = 0.01410283
eigenvalues EBANDS = -564.74134590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76433487 eV
energy without entropy = -89.77843770 energy(sigma->0) = -89.76903581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1526506E-02 (-0.5712339E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0264524 magnetization
Broyden mixing:
rms(total) = 0.58472E-02 rms(broyden)= 0.58465E-02
rms(prec ) = 0.10284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7307
4.3843 2.6544 2.1432 0.9450 1.0040 1.1097 1.1097 1.1130 1.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3134.07904088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71132013
PAW double counting = 5611.39308141 -5549.77188126
entropy T*S EENTRO = 0.01410315
eigenvalues EBANDS = -563.82983041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76586137 eV
energy without entropy = -89.77996452 energy(sigma->0) = -89.77056242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.3346801E-02 (-0.1698749E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0258796 magnetization
Broyden mixing:
rms(total) = 0.55099E-02 rms(broyden)= 0.55034E-02
rms(prec ) = 0.79610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8143
5.5034 2.7544 2.2174 1.5283 1.0883 1.0883 0.9375 0.9375 1.0438 1.0438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3134.66801942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71037503
PAW double counting = 5610.82212381 -5549.20203745
entropy T*S EENTRO = 0.01409829
eigenvalues EBANDS = -563.24213493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76920817 eV
energy without entropy = -89.78330647 energy(sigma->0) = -89.77390760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1719504E-02 (-0.4495777E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0255979 magnetization
Broyden mixing:
rms(total) = 0.21890E-02 rms(broyden)= 0.21875E-02
rms(prec ) = 0.34184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8398
6.1486 2.8064 2.3833 1.8195 1.0317 1.0317 1.0814 1.0814 0.8978 0.9780
0.9780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3134.83929617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71186195
PAW double counting = 5613.81254710 -5552.19268685
entropy T*S EENTRO = 0.01410118
eigenvalues EBANDS = -563.07384138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77092768 eV
energy without entropy = -89.78502885 energy(sigma->0) = -89.77562807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9517088E-03 (-0.1697696E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0259049 magnetization
Broyden mixing:
rms(total) = 0.13174E-02 rms(broyden)= 0.13161E-02
rms(prec ) = 0.20750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9334
6.8871 3.1213 2.5938 2.1588 1.0232 1.0232 1.3186 1.0848 1.0848 1.0021
1.0021 0.9006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3134.84273329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70822014
PAW double counting = 5613.24704932 -5551.62713751
entropy T*S EENTRO = 0.01410700
eigenvalues EBANDS = -563.06777154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77187939 eV
energy without entropy = -89.78598639 energy(sigma->0) = -89.77658172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.6343338E-03 (-0.8381592E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0262403 magnetization
Broyden mixing:
rms(total) = 0.13838E-02 rms(broyden)= 0.13833E-02
rms(prec ) = 0.18149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9533
7.2593 3.7846 2.6714 2.1374 1.6036 1.0323 1.0323 1.0861 1.0861 0.8953
0.8953 0.9545 0.9545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3134.77091537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70298498
PAW double counting = 5611.51327711 -5549.89286318
entropy T*S EENTRO = 0.01410590
eigenvalues EBANDS = -563.13548965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77251372 eV
energy without entropy = -89.78661962 energy(sigma->0) = -89.77721569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1088011E-03 (-0.9979407E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0261842 magnetization
Broyden mixing:
rms(total) = 0.70000E-03 rms(broyden)= 0.69992E-03
rms(prec ) = 0.92278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9835
7.5593 4.0435 2.7141 2.2231 1.6597 1.0376 1.0376 1.2530 1.2530 1.0955
1.0955 0.9309 0.9309 0.9357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3134.77933763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70358366
PAW double counting = 5611.96519235 -5550.34519575
entropy T*S EENTRO = 0.01410517
eigenvalues EBANDS = -563.12735681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77262252 eV
energy without entropy = -89.78672769 energy(sigma->0) = -89.77732424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1039470E-03 (-0.4876349E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0260029 magnetization
Broyden mixing:
rms(total) = 0.88646E-03 rms(broyden)= 0.88548E-03
rms(prec ) = 0.11506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9512
7.6802 4.4072 2.7470 2.4572 1.7384 1.0583 1.0583 1.1853 1.0144 1.0144
1.0974 1.0974 0.9308 0.8908 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3134.77671970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70393960
PAW double counting = 5612.26079616 -5550.64106408
entropy T*S EENTRO = 0.01410534
eigenvalues EBANDS = -563.13017028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77272647 eV
energy without entropy = -89.78683181 energy(sigma->0) = -89.77742825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1795195E-04 (-0.5724306E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0260265 magnetization
Broyden mixing:
rms(total) = 0.40985E-03 rms(broyden)= 0.40976E-03
rms(prec ) = 0.52790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9545
7.8376 4.6056 2.7043 2.7043 1.8696 1.3942 1.1175 1.1175 1.0194 1.0194
1.1033 1.1033 0.9403 0.9403 0.9175 0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3134.76042773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70306965
PAW double counting = 5611.99176681 -5550.37180591
entropy T*S EENTRO = 0.01410512
eigenvalues EBANDS = -563.14583886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77274442 eV
energy without entropy = -89.78684954 energy(sigma->0) = -89.77744613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.1402744E-04 (-0.6317923E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0260455 magnetization
Broyden mixing:
rms(total) = 0.10790E-03 rms(broyden)= 0.10703E-03
rms(prec ) = 0.14345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9471
7.9473 4.7902 2.8677 2.7244 1.9133 1.7927 1.1050 1.1050 1.0249 1.0249
1.0978 1.0978 0.9581 0.9581 0.9378 0.8780 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3134.76058101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70310568
PAW double counting = 5611.94420692 -5550.32424015
entropy T*S EENTRO = 0.01410429
eigenvalues EBANDS = -563.14574068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77275845 eV
energy without entropy = -89.78686274 energy(sigma->0) = -89.77745988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.7149031E-05 (-0.2019065E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0260455 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.16123530
-Hartree energ DENC = -3134.76404843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70325979
PAW double counting = 5611.91104525 -5550.29105533
entropy T*S EENTRO = 0.01410467
eigenvalues EBANDS = -563.14245804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77276560 eV
energy without entropy = -89.78687027 energy(sigma->0) = -89.77746715
--------------------------------------------------------------------------------------------------------
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 -79.7391 2 -79.6724 3 -79.6445 4 -79.4022 5 -93.1308
6 -93.1249 7 -93.1395 8 -93.4701 9 -39.6404 10 -39.6470
11 -39.6148 12 -39.7208 13 -39.7710 14 -39.5988 15 -40.7535
16 -39.7319 17 -39.6357 18 -41.1255
E-fermi : -5.6348 XC(G=0): -2.5609 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2633 2.00000
2 -23.7439 2.00000
3 -23.6188 2.00000
4 -23.0243 2.00000
5 -14.1225 2.00000
6 -13.0583 2.00000
7 -12.9076 2.00000
8 -11.2422 2.00000
9 -10.5744 2.00000
10 -10.0407 2.00000
11 -9.6964 2.00000
12 -9.3285 2.00000
13 -9.1063 2.00000
14 -8.7297 2.00000
15 -8.5475 2.00000
16 -8.3745 2.00000
17 -7.9833 2.00000
18 -7.6049 2.00000
19 -7.3304 2.00000
20 -7.0328 2.00000
21 -6.7724 2.00000
22 -6.3596 2.00000
23 -6.2196 2.00028
24 -6.0813 2.00703
25 -5.7924 1.97391
26 -0.1491 0.00000
27 0.0827 0.00000
28 0.4039 0.00000
29 0.5073 0.00000
30 0.6807 0.00000
31 1.0159 0.00000
32 1.4131 0.00000
33 1.4907 0.00000
34 1.6640 0.00000
35 1.6824 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2638 2.00000
2 -23.7444 2.00000
3 -23.6192 2.00000
4 -23.0247 2.00000
5 -14.1228 2.00000
6 -13.0586 2.00000
7 -12.9078 2.00000
8 -11.2425 2.00000
9 -10.5746 2.00000
10 -10.0406 2.00000
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12 -9.3279 2.00000
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14 -8.7306 2.00000
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17 -7.9830 2.00000
18 -7.6056 2.00000
19 -7.3309 2.00000
20 -7.0346 2.00000
21 -6.7727 2.00000
22 -6.3603 2.00000
23 -6.2208 2.00028
24 -6.0819 2.00695
25 -5.7949 1.98022
26 -0.1342 0.00000
27 0.1186 0.00000
28 0.4112 0.00000
29 0.6428 0.00000
30 0.6939 0.00000
31 0.9846 0.00000
32 1.2023 0.00000
33 1.5031 0.00000
34 1.6353 0.00000
35 1.7193 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2637 2.00000
2 -23.7443 2.00000
3 -23.6193 2.00000
4 -23.0246 2.00000
5 -14.1205 2.00000
6 -13.0644 2.00000
7 -12.9080 2.00000
8 -11.2328 2.00000
9 -10.5660 2.00000
10 -10.0585 2.00000
11 -9.6974 2.00000
12 -9.3447 2.00000
13 -9.1046 2.00000
14 -8.7322 2.00000
15 -8.5401 2.00000
16 -8.3512 2.00000
17 -7.9895 2.00000
18 -7.6058 2.00000
19 -7.3322 2.00000
20 -7.0348 2.00000
21 -6.7671 2.00000
22 -6.3610 2.00000
23 -6.2292 2.00022
24 -6.0777 2.00753
25 -5.8053 2.00448
26 -0.0800 0.00000
27 0.1673 0.00000
28 0.4010 0.00000
29 0.5320 0.00000
30 0.9042 0.00000
31 0.9609 0.00000
32 1.0800 0.00000
33 1.2636 0.00000
34 1.6928 0.00000
35 1.7566 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2638 2.00000
2 -23.7443 2.00000
3 -23.6192 2.00000
4 -23.0248 2.00000
5 -14.1227 2.00000
6 -13.0587 2.00000
7 -12.9079 2.00000
8 -11.2426 2.00000
9 -10.5748 2.00000
10 -10.0409 2.00000
11 -9.6970 2.00000
12 -9.3289 2.00000
13 -9.1067 2.00000
14 -8.7301 2.00000
15 -8.5482 2.00000
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20 -7.0340 2.00000
21 -6.7730 2.00000
22 -6.3593 2.00000
23 -6.2214 2.00027
24 -6.0820 2.00694
25 -5.7942 1.97863
26 -0.1173 0.00000
27 0.0929 0.00000
28 0.5000 0.00000
29 0.5279 0.00000
30 0.6677 0.00000
31 0.8406 0.00000
32 1.3681 0.00000
33 1.3923 0.00000
34 1.6104 0.00000
35 1.7962 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2637 2.00000
2 -23.7444 2.00000
3 -23.6192 2.00000
4 -23.0247 2.00000
5 -14.1205 2.00000
6 -13.0644 2.00000
7 -12.9081 2.00000
8 -11.2326 2.00000
9 -10.5657 2.00000
10 -10.0579 2.00000
11 -9.6973 2.00000
12 -9.3436 2.00000
13 -9.1088 2.00000
14 -8.7327 2.00000
15 -8.5404 2.00000
16 -8.3492 2.00000
17 -7.9885 2.00000
18 -7.6057 2.00000
19 -7.3318 2.00000
20 -7.0355 2.00000
21 -6.7668 2.00000
22 -6.3610 2.00000
23 -6.2297 2.00022
24 -6.0776 2.00754
25 -5.8068 2.00760
26 -0.0836 0.00000
27 0.2552 0.00000
28 0.3912 0.00000
29 0.6542 0.00000
30 0.8241 0.00000
31 1.0413 0.00000
32 1.1865 0.00000
33 1.3221 0.00000
34 1.4408 0.00000
35 1.6097 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2636 2.00000
2 -23.7443 2.00000
3 -23.6193 2.00000
4 -23.0247 2.00000
5 -14.1205 2.00000
6 -13.0644 2.00000
7 -12.9080 2.00000
8 -11.2328 2.00000
9 -10.5661 2.00000
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12 -9.3446 2.00000
13 -9.1046 2.00000
14 -8.7322 2.00000
15 -8.5402 2.00000
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17 -7.9895 2.00000
18 -7.6057 2.00000
19 -7.3318 2.00000
20 -7.0350 2.00000
21 -6.7670 2.00000
22 -6.3602 2.00000
23 -6.2302 2.00021
24 -6.0779 2.00750
25 -5.8058 2.00563
26 -0.0863 0.00000
27 0.1960 0.00000
28 0.5344 0.00000
29 0.5571 0.00000
30 0.8119 0.00000
31 0.9577 0.00000
32 1.0901 0.00000
33 1.2909 0.00000
34 1.5384 0.00000
35 1.5961 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2637 2.00000
2 -23.7444 2.00000
3 -23.6192 2.00000
4 -23.0247 2.00000
5 -14.1227 2.00000
6 -13.0587 2.00000
7 -12.9079 2.00000
8 -11.2424 2.00000
9 -10.5745 2.00000
10 -10.0404 2.00000
11 -9.6969 2.00000
12 -9.3279 2.00000
13 -9.1108 2.00000
14 -8.7306 2.00000
15 -8.5485 2.00000
16 -8.3727 2.00000
17 -7.9829 2.00000
18 -7.6056 2.00000
19 -7.3304 2.00000
20 -7.0348 2.00000
21 -6.7727 2.00000
22 -6.3594 2.00000
23 -6.2217 2.00027
24 -6.0821 2.00692
25 -5.7956 1.98207
26 -0.1334 0.00000
27 0.1212 0.00000
28 0.4934 0.00000
29 0.6523 0.00000
30 0.7936 0.00000
31 0.9129 0.00000
32 1.2722 0.00000
33 1.3609 0.00000
34 1.4835 0.00000
35 1.6873 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2633 2.00000
2 -23.7440 2.00000
3 -23.6189 2.00000
4 -23.0243 2.00000
5 -14.1204 2.00000
6 -13.0642 2.00000
7 -12.9079 2.00000
8 -11.2321 2.00000
9 -10.5653 2.00000
10 -10.0575 2.00000
11 -9.6972 2.00000
12 -9.3432 2.00000
13 -9.1085 2.00000
14 -8.7324 2.00000
15 -8.5401 2.00000
16 -8.3488 2.00000
17 -7.9880 2.00000
18 -7.6047 2.00000
19 -7.3311 2.00000
20 -7.0351 2.00000
21 -6.7663 2.00000
22 -6.3596 2.00000
23 -6.2300 2.00021
24 -6.0773 2.00759
25 -5.8067 2.00747
26 -0.1032 0.00000
27 0.2604 0.00000
28 0.4863 0.00000
29 0.6789 0.00000
30 0.8901 0.00000
31 1.0181 0.00000
32 1.2674 0.00000
33 1.3641 0.00000
34 1.3948 0.00000
35 1.4986 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
13.689 -16.773 -0.028 -0.026 0.001 0.036 0.033 -0.001
-16.773 20.583 0.036 0.033 -0.001 -0.046 -0.042 0.001
-0.028 0.036 -10.260 0.010 -0.053 12.675 -0.013 0.071
-0.026 0.033 0.010 -10.246 0.046 -0.013 12.656 -0.061
0.001 -0.001 -0.053 0.046 -10.367 0.071 -0.061 12.818
0.036 -0.046 12.675 -0.013 0.071 -15.579 0.018 -0.095
0.033 -0.042 -0.013 12.656 -0.061 0.018 -15.553 0.083
-0.001 0.001 0.071 -0.061 12.818 -0.095 0.083 -15.770
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.103 0.086 -0.003 0.041 0.035 -0.002
0.581 0.141 0.092 0.084 -0.005 0.019 0.016 -0.001
0.103 0.092 2.280 -0.029 0.115 0.285 -0.015 0.074
0.086 0.084 -0.029 2.263 -0.079 -0.015 0.268 -0.061
-0.003 -0.005 0.115 -0.079 2.498 0.074 -0.060 0.431
0.041 0.019 0.285 -0.015 0.074 0.040 -0.005 0.021
0.035 0.016 -0.015 0.268 -0.060 -0.005 0.037 -0.017
-0.002 -0.001 0.074 -0.061 0.431 0.021 -0.017 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 607.54963 1186.66049 -629.05108 17.45997 -51.16543 -502.72743
Hartree 1213.64095 1651.16595 269.96291 2.09689 -43.09036 -330.43009
E(xc) -203.84699 -203.48921 -204.73650 0.00499 0.03154 -0.41608
Local -2392.01781 -3399.57770 -234.77992 -18.46599 96.98251 820.26103
n-local 15.75765 13.56629 16.44120 1.48648 -0.81506 0.47504
augment 6.87117 7.10535 7.72336 -0.20354 -0.06752 0.37713
Kinetic 737.21106 738.19040 763.00996 -3.95341 -2.44746 13.81923
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3012844 1.1546231 -3.8970135 -1.5746075 -0.5717912 1.3588274
in kB -11.6979523 1.8499109 -6.2437067 -2.5228005 -0.9161109 2.1770825
external PRESSURE = -5.3639160 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
-----------------------------------------------------------------------------------------------
-.480E+02 0.181E+03 0.842E+02 0.483E+02 -.193E+03 -.948E+02 -.560E+00 0.114E+02 0.107E+02 -.422E-04 0.564E-04 0.134E-03
-.198E+03 -.723E+02 -.727E+02 0.211E+03 0.793E+02 0.949E+02 -.135E+02 -.717E+01 -.224E+02 -.379E-03 -.183E-03 -.458E-03
0.173E+03 0.790E+02 -.127E+03 -.190E+03 -.848E+02 0.136E+03 0.167E+02 0.577E+01 -.864E+01 0.434E-03 0.934E-04 -.250E-03
0.140E+03 -.120E+03 0.966E+02 -.154E+03 0.123E+03 -.117E+03 0.149E+02 -.387E+01 0.210E+02 -.295E-03 0.373E-03 -.711E-03
0.833E+02 0.163E+03 -.853E+01 -.852E+02 -.167E+03 0.839E+01 0.184E+01 0.348E+01 0.211E+00 -.101E-03 -.566E-03 -.521E-04
-.172E+03 0.778E+02 0.658E+02 0.174E+03 -.779E+02 -.669E+02 -.190E+01 0.187E+00 0.101E+01 0.354E-03 -.208E-03 -.234E-03
0.898E+02 -.913E+02 -.154E+03 -.884E+02 0.931E+02 0.156E+03 -.118E+01 -.201E+01 -.281E+01 0.354E-03 0.898E-03 -.713E-03
-.542E+02 -.147E+03 0.865E+02 0.601E+02 0.147E+03 -.932E+02 -.658E+01 0.106E+00 0.677E+01 -.114E-02 0.198E-03 -.882E-04
0.318E+01 0.403E+02 -.345E+02 -.282E+01 -.425E+02 0.367E+02 -.322E+00 0.216E+01 -.231E+01 0.115E-06 -.806E-04 0.803E-05
0.351E+02 0.276E+02 0.332E+02 -.372E+02 -.286E+02 -.357E+02 0.191E+01 0.967E+00 0.243E+01 0.140E-04 -.523E-04 -.186E-04
-.256E+02 0.754E+01 0.501E+02 0.263E+02 -.749E+01 -.530E+02 -.662E+00 -.172E+00 0.302E+01 0.238E-04 -.183E-04 -.518E-04
-.436E+02 0.239E+02 -.182E+02 0.459E+02 -.252E+02 0.199E+02 -.235E+01 0.127E+01 -.172E+01 0.215E-04 -.182E-04 -.418E-05
0.416E+02 -.208E+02 -.281E+02 -.442E+02 0.218E+02 0.288E+02 0.267E+01 -.924E+00 -.128E+01 0.173E-04 0.545E-04 0.330E-04
-.167E+02 -.212E+02 -.509E+02 0.189E+02 0.218E+02 0.531E+02 -.221E+01 -.991E+00 -.197E+01 -.340E-05 0.607E-04 0.254E-05
-.994E+01 -.441E+02 -.511E+01 0.122E+02 0.470E+02 0.602E+01 -.320E+01 -.254E+01 -.151E+01 -.418E-04 -.473E-04 -.129E-04
-.223E+01 -.155E+02 0.556E+02 0.175E+01 0.153E+02 -.591E+02 0.449E+00 -.119E+00 0.322E+01 -.666E-04 0.323E-04 0.530E-05
-.339E+02 -.401E+02 0.360E+01 0.353E+02 0.421E+02 -.284E+01 -.208E+01 -.208E+01 -.172E+00 -.806E-04 0.619E-04 -.507E-04
0.294E+02 -.363E+02 0.164E+02 -.323E+02 0.355E+02 -.173E+02 0.375E+01 0.220E+01 0.128E+01 -.398E-04 -.221E-03 0.963E-05
-----------------------------------------------------------------------------------------------
-.772E+01 -.772E+01 -.678E+01 -.142E-13 -.163E-12 0.000E+00 0.770E+01 0.772E+01 0.678E+01 -.971E-03 0.434E-03 -.245E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70805 2.49636 4.89188 -0.231726 -0.189636 0.160533
5.84269 4.89679 5.25762 -0.101684 -0.115844 -0.276809
2.58707 3.53712 6.32890 0.182594 -0.046184 0.248958
3.27499 5.74946 5.08761 1.156292 -0.314681 0.268726
3.25005 2.21305 5.60084 0.007379 0.111073 0.072372
6.08161 3.35708 4.71293 0.255524 0.040737 -0.130590
2.75823 5.16060 6.55928 0.241446 -0.183816 -0.233775
4.93644 6.11766 4.59387 -0.637435 -0.241232 0.090585
3.40683 1.19390 6.67195 0.040887 -0.071139 -0.040508
2.36608 1.76612 4.50205 -0.161215 -0.050671 -0.009253
6.40524 3.43476 3.24841 -0.016155 -0.126743 0.198517
7.18334 2.75593 5.51834 -0.078175 0.026549 -0.059164
1.45010 5.63109 7.13306 0.148012 0.052009 -0.527387
3.81856 5.60840 7.50844 0.035169 -0.333333 0.205848
3.99231 7.92304 5.02703 -0.965957 0.400857 -0.601100
4.73515 6.13968 3.13473 -0.030457 -0.277928 -0.296776
5.94909 7.24511 4.76195 -0.737071 -0.107771 0.588317
3.35505 7.49903 4.77170 0.892572 1.427753 0.341506
-----------------------------------------------------------------------------------
total drift: -0.015170 -0.003125 0.004639
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7727655965 eV
energy without entropy= -89.7868702696 energy(sigma->0) = -89.77746715
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.005 4.221
2 1.245 2.951 0.006 4.203
3 1.237 2.967 0.005 4.209
4 1.251 2.914 0.006 4.170
5 0.672 0.951 0.303 1.927
6 0.674 0.959 0.308 1.941
7 0.671 0.948 0.291 1.911
8 0.669 0.901 0.262 1.832
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.149 0.001 0.000 0.150
14 0.152 0.001 0.000 0.153
15 0.154 0.001 0.000 0.156
16 0.154 0.001 0.000 0.154
17 0.147 0.001 0.000 0.148
18 0.143 0.002 0.000 0.145
--------------------------------------------------
tot 9.16 15.58 1.19 25.93
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 159.492
User time (sec): 158.600
System time (sec): 0.892
Elapsed time (sec): 159.649
Maximum memory used (kb): 891208.
Average memory used (kb): N/A
Minor page faults: 151870
Major page faults: 0
Voluntary context switches: 2636