./iterations/neb0_image02_iter294_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 10:13:31
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 0.453 0.268 0.483- 6 1.63 5 1.63
2 0.541 0.493 0.366- 6 1.64 8 1.65
3 0.311 0.359 0.694- 5 1.64 7 1.65
4 0.252 0.613 0.611- 18 0.97 7 1.65
5 0.325 0.242 0.581- 9 1.48 10 1.49 1 1.63 3 1.64
6 0.585 0.348 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.240 0.502 0.734- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.566 0.656 0.357- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.347 0.113 0.651- 5 1.48
10 0.204 0.238 0.496- 5 1.49
11 0.645 0.267 0.319- 6 1.48
12 0.681 0.371 0.539- 6 1.49
13 0.095 0.483 0.756- 7 1.48
14 0.311 0.551 0.856- 7 1.49
15 0.437 0.720 0.317- 8 1.49
16 0.672 0.689 0.258- 8 1.49
17 0.605 0.708 0.492- 8 1.50
18 0.341 0.649 0.595- 4 0.97
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)
0.453344640 0.268303010 0.482817000
0.540797410 0.493237590 0.365538140
0.310660110 0.359106220 0.694105680
0.252335360 0.612740240 0.611236810
0.325252090 0.242024150 0.580919160
0.584833500 0.348241200 0.427681430
0.240417300 0.502481160 0.733881380
0.565639740 0.655852200 0.357135290
0.347389550 0.113203540 0.650618050
0.203562990 0.238457380 0.495756120
0.644651830 0.267359400 0.319003120
0.681096760 0.371376650 0.538986050
0.095359010 0.483218970 0.756198650
0.310582230 0.551085020 0.855509430
0.436825350 0.720257020 0.317027530
0.671959860 0.688575910 0.257673930
0.604864910 0.707802440 0.492414550
0.340513870 0.649196210 0.594555270
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)
0.45334464 0.26830301 0.48281700
0.54079741 0.49323759 0.36553814
0.31066011 0.35910622 0.69410568
0.25233536 0.61274024 0.61123681
0.32525209 0.24202415 0.58091916
0.58483350 0.34824120 0.42768143
0.24041730 0.50248116 0.73388138
0.56563974 0.65585220 0.35713529
0.34738955 0.11320354 0.65061805
0.20356299 0.23845738 0.49575612
0.64465183 0.26735940 0.31900312
0.68109676 0.37137665 0.53898605
0.09535901 0.48321897 0.75619865
0.31058223 0.55108502 0.85550943
0.43682535 0.72025702 0.31702753
0.67195986 0.68857591 0.25767393
0.60486491 0.70780244 0.49241455
0.34051387 0.64919621 0.59455527
position of ions in cartesian coordinates (Angst):
4.53344640 2.68303010 4.82817000
5.40797410 4.93237590 3.65538140
3.10660110 3.59106220 6.94105680
2.52335360 6.12740240 6.11236810
3.25252090 2.42024150 5.80919160
5.84833500 3.48241200 4.27681430
2.40417300 5.02481160 7.33881380
5.65639740 6.55852200 3.57135290
3.47389550 1.13203540 6.50618050
2.03562990 2.38457380 4.95756120
6.44651830 2.67359400 3.19003120
6.81096760 3.71376650 5.38986050
0.95359010 4.83218970 7.56198650
3.10582230 5.51085020 8.55509430
4.36825350 7.20257020 3.17027530
6.71959860 6.88575910 2.57673930
6.04864910 7.07802440 4.92414550
3.40513870 6.49196210 5.94555270
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1348
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3662334E+03 (-0.1430321E+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 = 829.94449424
-Hartree energ DENC = -2623.39849962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85237244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01286606
eigenvalues EBANDS = -272.87693825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.23338075 eV
energy without entropy = 366.24624680 energy(sigma->0) = 366.23766943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3646500E+03 (-0.3528285E+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 = 829.94449424
-Hartree energ DENC = -2623.39849962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85237244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145212
eigenvalues EBANDS = -637.54120819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.58342898 eV
energy without entropy = 1.58197686 energy(sigma->0) = 1.58294494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9714907E+02 (-0.9681408E+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 = 829.94449424
-Hartree energ DENC = -2623.39849962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85237244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02353925
eigenvalues EBANDS = -734.71236654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56564224 eV
energy without entropy = -95.58918149 energy(sigma->0) = -95.57348865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4724540E+01 (-0.4713578E+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 = 829.94449424
-Hartree energ DENC = -2623.39849962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85237244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03008618
eigenvalues EBANDS = -739.44345382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29018259 eV
energy without entropy = -100.32026877 energy(sigma->0) = -100.30021131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9372165E-01 (-0.9368391E-01)
number of electron 50.0000009 magnetization
augmentation part 2.6739413 magnetization
Broyden mixing:
rms(total) = 0.22314E+01 rms(broyden)= 0.22304E+01
rms(prec ) = 0.27423E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2623.39849962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85237244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02976581
eigenvalues EBANDS = -739.53685510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38390423 eV
energy without entropy = -100.41367004 energy(sigma->0) = -100.39382617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8701123E+01 (-0.3088341E+01)
number of electron 50.0000009 magnetization
augmentation part 2.1128804 magnetization
Broyden mixing:
rms(total) = 0.11760E+01 rms(broyden)= 0.11756E+01
rms(prec ) = 0.13090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
1.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2726.74914170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65145053
PAW double counting = 3117.87698291 -3056.29937733
entropy T*S EENTRO = 0.02784004
eigenvalues EBANDS = -632.77018110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68278121 eV
energy without entropy = -91.71062125 energy(sigma->0) = -91.69206122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8331568E+00 (-0.1816643E+00)
number of electron 50.0000008 magnetization
augmentation part 2.0242561 magnetization
Broyden mixing:
rms(total) = 0.48470E+00 rms(broyden)= 0.48463E+00
rms(prec ) = 0.58999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
1.1396 1.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2753.37368621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78106033
PAW double counting = 4771.99427151 -4710.53401302
entropy T*S EENTRO = 0.02500098
eigenvalues EBANDS = -607.32190349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84962446 eV
energy without entropy = -90.87462544 energy(sigma->0) = -90.85795812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3791206E+00 (-0.5492611E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0465312 magnetization
Broyden mixing:
rms(total) = 0.16918E+00 rms(broyden)= 0.16917E+00
rms(prec ) = 0.22830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.1975 1.1032 1.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2768.22500123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02259035
PAW double counting = 5492.45182391 -5430.99402301
entropy T*S EENTRO = 0.02229038
eigenvalues EBANDS = -593.32782970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47050386 eV
energy without entropy = -90.49279424 energy(sigma->0) = -90.47793399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8257708E-01 (-0.1331244E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0507223 magnetization
Broyden mixing:
rms(total) = 0.42550E-01 rms(broyden)= 0.42527E-01
rms(prec ) = 0.83062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5371
2.4027 1.1132 1.1132 1.5194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2783.90535527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04894922
PAW double counting = 5802.41698890 -5741.01278766
entropy T*S EENTRO = 0.02131831
eigenvalues EBANDS = -578.53668572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38792677 eV
energy without entropy = -90.40924509 energy(sigma->0) = -90.39503288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3716707E-02 (-0.4815059E-02)
number of electron 50.0000008 magnetization
augmentation part 2.0399719 magnetization
Broyden mixing:
rms(total) = 0.32902E-01 rms(broyden)= 0.32887E-01
rms(prec ) = 0.54345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
2.2312 2.2312 0.9344 1.1416 1.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2792.40315540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42022285
PAW double counting = 5843.54578064 -5782.15770387
entropy T*S EENTRO = 0.02045084
eigenvalues EBANDS = -570.38945057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38421007 eV
energy without entropy = -90.40466090 energy(sigma->0) = -90.39102701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4272610E-02 (-0.9780919E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0445905 magnetization
Broyden mixing:
rms(total) = 0.11309E-01 rms(broyden)= 0.11304E-01
rms(prec ) = 0.30269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
2.6380 2.0868 1.0263 1.1232 1.1820 1.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2792.76381854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33352775
PAW double counting = 5783.22169538 -5721.79589266
entropy T*S EENTRO = 0.02010733
eigenvalues EBANDS = -569.98374737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38848268 eV
energy without entropy = -90.40859001 energy(sigma->0) = -90.39518512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2601247E-02 (-0.5515471E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0465332 magnetization
Broyden mixing:
rms(total) = 0.12834E-01 rms(broyden)= 0.12829E-01
rms(prec ) = 0.23220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5145
2.6361 2.6361 1.1593 1.1593 0.9682 1.0214 1.0214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2795.38345261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42510729
PAW double counting = 5790.84528261 -5729.41329082
entropy T*S EENTRO = 0.01964106
eigenvalues EBANDS = -567.46401690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39108392 eV
energy without entropy = -90.41072499 energy(sigma->0) = -90.39763094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2657265E-02 (-0.1812646E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0445594 magnetization
Broyden mixing:
rms(total) = 0.80708E-02 rms(broyden)= 0.80685E-02
rms(prec ) = 0.14781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6369
3.2442 2.4701 2.1266 0.9485 1.0942 1.0942 1.0587 1.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2796.45142059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42621268
PAW double counting = 5776.69902878 -5715.26362198
entropy T*S EENTRO = 0.01944641
eigenvalues EBANDS = -566.40303192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39374119 eV
energy without entropy = -90.41318760 energy(sigma->0) = -90.40022333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3178984E-02 (-0.1360617E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0433300 magnetization
Broyden mixing:
rms(total) = 0.73985E-02 rms(broyden)= 0.73962E-02
rms(prec ) = 0.10454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7075
4.2538 2.4193 2.4193 1.1906 1.1906 1.0546 0.9088 0.9653 0.9653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2797.94613051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46911089
PAW double counting = 5788.39667563 -5726.96051095
entropy T*S EENTRO = 0.01920673
eigenvalues EBANDS = -564.95491740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39692017 eV
energy without entropy = -90.41612690 energy(sigma->0) = -90.40332241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1451013E-02 (-0.2716549E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0429934 magnetization
Broyden mixing:
rms(total) = 0.45940E-02 rms(broyden)= 0.45934E-02
rms(prec ) = 0.67688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7436
4.9499 2.5855 2.4026 1.0760 1.0760 1.2862 1.1291 1.1291 0.9006 0.9006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2798.35607587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47574920
PAW double counting = 5785.64869549 -5724.21384659
entropy T*S EENTRO = 0.01909940
eigenvalues EBANDS = -564.55163826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39837119 eV
energy without entropy = -90.41747059 energy(sigma->0) = -90.40473765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1407095E-02 (-0.8377622E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0448061 magnetization
Broyden mixing:
rms(total) = 0.36314E-02 rms(broyden)= 0.36268E-02
rms(prec ) = 0.50007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8361
5.8472 2.7791 2.5955 1.7191 1.0610 1.0610 1.1269 1.1269 0.9988 0.9988
0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2798.24949146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46009947
PAW double counting = 5780.72078656 -5719.28301096
entropy T*S EENTRO = 0.01912993
eigenvalues EBANDS = -564.64693726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39977828 eV
energy without entropy = -90.41890821 energy(sigma->0) = -90.40615492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5972314E-03 (-0.1181090E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0446027 magnetization
Broyden mixing:
rms(total) = 0.27273E-02 rms(broyden)= 0.27270E-02
rms(prec ) = 0.34200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7735
6.0768 2.8139 2.3513 1.8961 1.0431 1.0431 1.1407 1.1407 0.9628 0.9628
0.9037 0.9464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2798.32005414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46039908
PAW double counting = 5782.15548784 -5720.71892564
entropy T*S EENTRO = 0.01916043
eigenvalues EBANDS = -564.57608851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40037551 eV
energy without entropy = -90.41953594 energy(sigma->0) = -90.40676232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1595351E-03 (-0.3033880E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0445922 magnetization
Broyden mixing:
rms(total) = 0.17976E-02 rms(broyden)= 0.17974E-02
rms(prec ) = 0.23866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9304
6.9571 3.4905 2.5105 2.2159 1.1243 1.1243 1.3952 1.1586 1.1586 1.0735
1.0735 0.9065 0.9065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2798.27267358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45708031
PAW double counting = 5782.18195194 -5720.74483876
entropy T*S EENTRO = 0.01912772
eigenvalues EBANDS = -564.62082811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40053505 eV
energy without entropy = -90.41966276 energy(sigma->0) = -90.40691095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3121034E-03 (-0.8454706E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0441389 magnetization
Broyden mixing:
rms(total) = 0.74281E-03 rms(broyden)= 0.74136E-03
rms(prec ) = 0.97290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8624
6.9833 3.7834 2.5643 2.2488 1.0877 1.0877 1.4621 1.0585 1.0585 1.1128
1.1128 0.9192 0.9029 0.6918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2798.30750630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45880086
PAW double counting = 5785.61849015 -5724.18205591
entropy T*S EENTRO = 0.01908766
eigenvalues EBANDS = -564.58730905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40084715 eV
energy without entropy = -90.41993481 energy(sigma->0) = -90.40720970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2561791E-04 (-0.1006097E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0440929 magnetization
Broyden mixing:
rms(total) = 0.67492E-03 rms(broyden)= 0.67468E-03
rms(prec ) = 0.84915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8673
7.2474 3.9119 2.5792 2.2563 1.6143 1.1611 1.1611 1.0961 1.0961 1.1668
1.1668 0.9502 0.8757 0.8631 0.8631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2798.30491345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45854066
PAW double counting = 5785.31086844 -5723.87444157
entropy T*S EENTRO = 0.01910795
eigenvalues EBANDS = -564.58968024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40087277 eV
energy without entropy = -90.41998072 energy(sigma->0) = -90.40724209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3776164E-04 (-0.1298868E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0441248 magnetization
Broyden mixing:
rms(total) = 0.58759E-03 rms(broyden)= 0.58728E-03
rms(prec ) = 0.75318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8984
7.5572 4.1325 2.5839 2.5839 1.8784 1.1094 1.1094 1.0917 1.0917 1.3478
1.1804 1.1804 0.8793 0.8793 0.9323 0.8360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2798.30802126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45891233
PAW double counting = 5784.49384572 -5723.05748488
entropy T*S EENTRO = 0.01913920
eigenvalues EBANDS = -564.58694708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40091053 eV
energy without entropy = -90.42004973 energy(sigma->0) = -90.40729026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2709445E-04 (-0.5336701E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0440819 magnetization
Broyden mixing:
rms(total) = 0.41837E-03 rms(broyden)= 0.41830E-03
rms(prec ) = 0.53098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8849
7.6386 4.4118 2.5243 2.5243 2.1978 1.6971 1.0471 1.0471 1.0965 1.0965
1.1177 1.1177 1.0081 1.0081 0.8793 0.8793 0.7522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2798.30288335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45886258
PAW double counting = 5783.95706108 -5722.52067344
entropy T*S EENTRO = 0.01912724
eigenvalues EBANDS = -564.59207717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40093762 eV
energy without entropy = -90.42006487 energy(sigma->0) = -90.40731337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3803103E-05 (-0.4070681E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0440819 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.94449424
-Hartree energ DENC = -2798.29512844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45844460
PAW double counting = 5783.79565627 -5722.35908827
entropy T*S EENTRO = 0.01911800
eigenvalues EBANDS = -564.59958902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40094143 eV
energy without entropy = -90.42005942 energy(sigma->0) = -90.40731409
--------------------------------------------------------------------------------------------------------
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 -79.7269 2 -79.7302 3 -79.6605 4 -79.6401 5 -93.0698
6 -93.1268 7 -92.9543 8 -92.8806 9 -39.6510 10 -39.6054
11 -39.6637 12 -39.6707 13 -39.6563 14 -39.5910 15 -39.7752
16 -39.8528 17 -39.8347 18 -44.0073
E-fermi : -5.8152 XC(G=0): -2.6759 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2563 2.00000
2 -24.0486 2.00000
3 -23.7048 2.00000
4 -23.3800 2.00000
5 -14.1621 2.00000
6 -13.3896 2.00000
7 -12.6192 2.00000
8 -11.6416 2.00000
9 -10.5725 2.00000
10 -9.7305 2.00000
11 -9.4900 2.00000
12 -9.2969 2.00000
13 -9.0302 2.00000
14 -8.6936 2.00000
15 -8.4686 2.00000
16 -8.2126 2.00000
17 -7.9979 2.00000
18 -7.7114 2.00000
19 -7.1776 2.00000
20 -6.8594 2.00000
21 -6.7777 2.00000
22 -6.5495 2.00000
23 -6.3644 2.00072
24 -6.1805 2.02684
25 -5.9709 1.96880
26 -0.1366 0.00000
27 0.0919 0.00000
28 0.5208 0.00000
29 0.6079 0.00000
30 0.7128 0.00000
31 1.0913 0.00000
32 1.4044 0.00000
33 1.4761 0.00000
34 1.5783 0.00000
35 1.7310 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2568 2.00000
2 -24.0491 2.00000
3 -23.7053 2.00000
4 -23.3805 2.00000
5 -14.1623 2.00000
6 -13.3899 2.00000
7 -12.6197 2.00000
8 -11.6419 2.00000
9 -10.5722 2.00000
10 -9.7302 2.00000
11 -9.4928 2.00000
12 -9.2972 2.00000
13 -9.0298 2.00000
14 -8.6939 2.00000
15 -8.4686 2.00000
16 -8.2123 2.00000
17 -7.9989 2.00000
18 -7.7124 2.00000
19 -7.1803 2.00000
20 -6.8607 2.00000
21 -6.7780 2.00000
22 -6.5504 2.00000
23 -6.3671 2.00067
24 -6.1743 2.02918
25 -5.9770 1.98480
26 -0.1004 0.00000
27 0.1712 0.00000
28 0.5545 0.00000
29 0.6264 0.00000
30 0.7626 0.00000
31 0.8828 0.00000
32 1.2689 0.00000
33 1.4370 0.00000
34 1.6008 0.00000
35 1.7121 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2567 2.00000
2 -24.0491 2.00000
3 -23.7054 2.00000
4 -23.3804 2.00000
5 -14.1621 2.00000
6 -13.3898 2.00000
7 -12.6203 2.00000
8 -11.6421 2.00000
9 -10.5702 2.00000
10 -9.7328 2.00000
11 -9.4904 2.00000
12 -9.2981 2.00000
13 -9.0303 2.00000
14 -8.6927 2.00000
15 -8.4694 2.00000
16 -8.2147 2.00000
17 -8.0015 2.00000
18 -7.7101 2.00000
19 -7.1778 2.00000
20 -6.8620 2.00000
21 -6.7798 2.00000
22 -6.5520 2.00000
23 -6.3613 2.00078
24 -6.1820 2.02629
25 -5.9672 1.95845
26 -0.1254 0.00000
27 0.1941 0.00000
28 0.5136 0.00000
29 0.6071 0.00000
30 0.8544 0.00000
31 0.9989 0.00000
32 1.0414 0.00000
33 1.4121 0.00000
34 1.5561 0.00000
35 1.7031 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2568 2.00000
2 -24.0491 2.00000
3 -23.7053 2.00000
4 -23.3805 2.00000
5 -14.1624 2.00000
6 -13.3897 2.00000
7 -12.6197 2.00000
8 -11.6422 2.00000
9 -10.5725 2.00000
10 -9.7312 2.00000
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13 -9.0294 2.00000
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15 -8.4691 2.00000
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20 -6.8588 2.00000
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22 -6.5500 2.00000
23 -6.3659 2.00069
24 -6.1815 2.02649
25 -5.9715 1.97033
26 -0.1061 0.00000
27 0.1683 0.00000
28 0.5178 0.00000
29 0.5918 0.00000
30 0.7601 0.00000
31 1.0163 0.00000
32 1.1777 0.00000
33 1.4142 0.00000
34 1.5429 0.00000
35 1.6682 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2567 2.00000
2 -24.0492 2.00000
3 -23.7052 2.00000
4 -23.3804 2.00000
5 -14.1621 2.00000
6 -13.3898 2.00000
7 -12.6204 2.00000
8 -11.6420 2.00000
9 -10.5696 2.00000
10 -9.7320 2.00000
11 -9.4929 2.00000
12 -9.2979 2.00000
13 -9.0293 2.00000
14 -8.6926 2.00000
15 -8.4691 2.00000
16 -8.2140 2.00000
17 -8.0017 2.00000
18 -7.7104 2.00000
19 -7.1796 2.00000
20 -6.8626 2.00000
21 -6.7790 2.00000
22 -6.5518 2.00000
23 -6.3631 2.00074
24 -6.1752 2.02883
25 -5.9729 1.97418
26 -0.0864 0.00000
27 0.2340 0.00000
28 0.5423 0.00000
29 0.6872 0.00000
30 0.8231 0.00000
31 0.9715 0.00000
32 1.1695 0.00000
33 1.2968 0.00000
34 1.4845 0.00000
35 1.5642 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2568 2.00000
2 -24.0491 2.00000
3 -23.7053 2.00000
4 -23.3804 2.00000
5 -14.1622 2.00000
6 -13.3895 2.00000
7 -12.6205 2.00000
8 -11.6423 2.00000
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12 -9.2992 2.00000
13 -9.0288 2.00000
14 -8.6919 2.00000
15 -8.4697 2.00000
16 -8.2154 2.00000
17 -8.0021 2.00000
18 -7.7097 2.00000
19 -7.1784 2.00000
20 -6.8606 2.00000
21 -6.7795 2.00000
22 -6.5517 2.00000
23 -6.3620 2.00076
24 -6.1824 2.02614
25 -5.9671 1.95791
26 -0.1039 0.00000
27 0.2350 0.00000
28 0.5724 0.00000
29 0.6355 0.00000
30 0.8115 0.00000
31 0.9827 0.00000
32 1.1092 0.00000
33 1.2697 0.00000
34 1.4871 0.00000
35 1.6713 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2567 2.00000
2 -24.0491 2.00000
3 -23.7052 2.00000
4 -23.3805 2.00000
5 -14.1624 2.00000
6 -13.3896 2.00000
7 -12.6198 2.00000
8 -11.6420 2.00000
9 -10.5719 2.00000
10 -9.7304 2.00000
11 -9.4928 2.00000
12 -9.2982 2.00000
13 -9.0285 2.00000
14 -8.6931 2.00000
15 -8.4689 2.00000
16 -8.2131 2.00000
17 -7.9991 2.00000
18 -7.7118 2.00000
19 -7.1811 2.00000
20 -6.8594 2.00000
21 -6.7779 2.00000
22 -6.5501 2.00000
23 -6.3679 2.00066
24 -6.1743 2.02920
25 -5.9772 1.98528
26 -0.0788 0.00000
27 0.2181 0.00000
28 0.5948 0.00000
29 0.6506 0.00000
30 0.7772 0.00000
31 0.9993 0.00000
32 1.2144 0.00000
33 1.3132 0.00000
34 1.4282 0.00000
35 1.6038 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2563 2.00000
2 -24.0488 2.00000
3 -23.7049 2.00000
4 -23.3800 2.00000
5 -14.1620 2.00000
6 -13.3893 2.00000
7 -12.6203 2.00000
8 -11.6417 2.00000
9 -10.5690 2.00000
10 -9.7320 2.00000
11 -9.4926 2.00000
12 -9.2986 2.00000
13 -9.0276 2.00000
14 -8.6913 2.00000
15 -8.4689 2.00000
16 -8.2143 2.00000
17 -8.0019 2.00000
18 -7.7094 2.00000
19 -7.1798 2.00000
20 -6.8607 2.00000
21 -6.7785 2.00000
22 -6.5511 2.00000
23 -6.3634 2.00074
24 -6.1747 2.02903
25 -5.9722 1.97247
26 -0.0593 0.00000
27 0.2667 0.00000
28 0.5258 0.00000
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30 0.9258 0.00000
31 1.0725 0.00000
32 1.1272 0.00000
33 1.3183 0.00000
34 1.3565 0.00000
35 1.5313 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
13.688 -16.772 -0.027 -0.021 -0.002 0.034 0.027 0.003
-16.772 20.581 0.034 0.027 0.003 -0.043 -0.034 -0.004
-0.027 0.034 -10.252 0.024 -0.048 12.664 -0.032 0.064
-0.021 0.027 0.024 -10.268 0.069 -0.032 12.686 -0.092
-0.002 0.003 -0.048 0.069 -10.342 0.064 -0.092 12.785
0.034 -0.043 12.664 -0.032 0.064 -15.563 0.043 -0.086
0.027 -0.034 -0.032 12.686 -0.092 0.043 -15.593 0.123
0.003 -0.004 0.064 -0.092 12.785 -0.086 0.123 -15.725
total augmentation occupancy for first ion, spin component: 1
3.031 0.584 0.093 0.073 0.006 0.037 0.029 0.003
0.584 0.141 0.086 0.068 0.007 0.016 0.013 0.001
0.093 0.086 2.275 -0.049 0.097 0.279 -0.032 0.065
0.073 0.068 -0.049 2.318 -0.140 -0.032 0.304 -0.094
0.006 0.007 0.097 -0.140 2.459 0.065 -0.094 0.402
0.037 0.016 0.279 -0.032 0.065 0.039 -0.009 0.019
0.029 0.013 -0.032 0.304 -0.094 -0.009 0.046 -0.026
0.003 0.001 0.065 -0.094 0.402 0.019 -0.026 0.075
------------------------ 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 27.55860 822.82898 -20.44518 9.74563 -146.88237 -610.19189
Hartree 758.39397 1284.27008 755.63247 -21.78600 -83.31655 -426.87727
E(xc) -204.23172 -203.71519 -204.47690 0.14107 -0.17182 -0.35627
Local -1359.50740 -2667.18309 -1327.46753 21.92293 222.11242 1019.89711
n-local 16.94421 16.43188 16.55802 0.34388 -0.27898 -0.64796
augment 6.84040 6.88088 8.02840 -0.59365 0.40974 0.73582
Kinetic 743.79986 730.74742 762.01692 -9.84152 8.11297 17.31309
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6690213 -2.2059890 -2.6207376 -0.0676470 -0.0145843 -0.1273702
in kB -4.2762454 -3.5343856 -4.1988864 -0.1083826 -0.0233666 -0.2040696
external PRESSURE = -4.0031725 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
-----------------------------------------------------------------------------------------------
-.259E+02 0.149E+03 0.642E+02 0.250E+02 -.160E+03 -.729E+02 0.103E+01 0.109E+02 0.869E+01 0.712E-04 0.695E-03 0.768E-03
-.230E+02 -.448E+02 0.121E+03 0.926E+01 0.411E+02 -.132E+03 0.138E+02 0.383E+01 0.109E+02 0.347E-03 0.307E-03 0.368E-03
0.145E+02 0.699E+02 -.155E+03 -.375E+01 -.743E+02 0.170E+03 -.107E+02 0.443E+01 -.148E+02 0.107E-03 -.490E-03 0.249E-03
0.111E+03 -.158E+03 0.467E+02 -.146E+03 0.164E+03 -.637E+02 0.346E+02 -.647E+01 0.170E+02 -.892E-03 0.605E-03 -.535E-04
0.909E+02 0.147E+03 -.175E+01 -.935E+02 -.150E+03 0.154E+01 0.257E+01 0.257E+01 0.987E-01 -.798E-03 0.837E-04 0.121E-02
-.153E+03 0.678E+02 0.254E+02 0.157E+03 -.688E+02 -.254E+02 -.395E+01 0.944E+00 -.553E-01 0.889E-03 0.108E-03 0.101E-03
0.856E+02 -.436E+02 -.143E+03 -.869E+02 0.453E+02 0.145E+03 0.134E+01 -.169E+01 -.220E+01 0.129E-03 0.282E-03 -.653E-03
-.455E+02 -.142E+03 0.432E+02 0.457E+02 0.145E+03 -.432E+02 -.302E+00 -.314E+01 0.460E-02 -.120E-03 0.511E-03 0.744E-04
0.121E+01 0.458E+02 -.222E+02 -.723E+00 -.487E+02 0.238E+02 -.478E+00 0.280E+01 -.151E+01 -.809E-04 -.531E-05 0.942E-04
0.441E+02 0.178E+02 0.257E+02 -.467E+02 -.179E+02 -.275E+02 0.259E+01 0.778E-01 0.184E+01 -.126E-04 -.189E-05 0.161E-03
-.296E+02 0.292E+02 0.345E+02 0.309E+02 -.310E+02 -.369E+02 -.130E+01 0.176E+01 0.238E+01 0.796E-05 0.296E-04 0.912E-05
-.428E+02 0.183E+01 -.285E+02 0.448E+02 -.137E+01 0.309E+02 -.204E+01 -.482E+00 -.235E+01 -.174E-04 0.268E-04 0.144E-04
0.477E+02 0.911E+00 -.198E+02 -.510E+02 -.132E+01 0.203E+02 0.317E+01 0.412E+00 -.495E+00 0.127E-05 0.178E-04 -.210E-04
-.105E+02 -.185E+02 -.449E+02 0.120E+02 0.196E+02 0.475E+02 -.149E+01 -.104E+01 -.260E+01 -.374E-05 0.340E-04 -.334E-04
0.242E+02 -.288E+02 0.202E+02 -.268E+02 0.301E+02 -.210E+02 0.268E+01 -.133E+01 0.843E+00 0.761E-04 -.535E-04 0.599E-04
-.294E+02 -.194E+02 0.281E+02 0.316E+02 0.201E+02 -.301E+02 -.222E+01 -.691E+00 0.208E+01 -.809E-04 -.185E-05 0.926E-05
-.200E+02 -.277E+02 -.256E+02 0.208E+02 0.288E+02 0.282E+02 -.820E+00 -.106E+01 -.271E+01 -.887E-04 -.362E-04 -.292E-04
-.705E+02 -.559E+02 0.131E+02 0.780E+02 0.593E+02 -.148E+02 -.749E+01 -.329E+01 0.162E+01 -.680E-03 -.202E-03 0.142E-03
-----------------------------------------------------------------------------------------------
-.310E+02 -.859E+01 -.187E+02 0.568E-13 0.213E-13 0.114E-12 0.310E+02 0.857E+01 0.187E+02 -.115E-02 0.191E-02 0.247E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.53345 2.68303 4.82817 0.140326 0.031563 -0.062264
5.40797 4.93238 3.65538 -0.006740 0.106650 -0.068707
3.10660 3.59106 6.94106 0.044390 0.038358 0.138279
2.52335 6.12740 6.11237 -0.098581 -0.026032 0.012494
3.25252 2.42024 5.80919 -0.077029 -0.094955 -0.108494
5.84834 3.48241 4.27681 0.010650 -0.018856 0.011392
2.40417 5.02481 7.33881 0.036433 0.028143 0.035550
5.65640 6.55852 3.57135 -0.126813 0.042022 0.042141
3.47390 1.13204 6.50618 0.012641 -0.072953 0.066341
2.03563 2.38457 4.95756 -0.070088 -0.012760 -0.030334
6.44652 2.67359 3.19003 0.021033 -0.069568 -0.041963
6.81097 3.71377 5.38986 0.005049 -0.020619 0.058406
0.95359 4.83219 7.56199 -0.086880 0.004909 -0.026300
3.10582 5.51085 8.55509 0.032951 -0.007649 0.056486
4.36825 7.20257 3.17028 0.073321 -0.026707 0.000877
6.71960 6.88576 2.57674 -0.004180 -0.014339 0.034686
6.04865 7.07802 4.92415 0.009645 -0.013749 -0.061446
3.40514 6.49196 5.94555 0.083873 0.126542 -0.057145
-----------------------------------------------------------------------------------
total drift: -0.024826 -0.020525 0.004586
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4009414273 eV
energy without entropy= -90.4200594244 energy(sigma->0) = -90.40731409
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.986 0.004 4.223
2 1.233 2.977 0.005 4.215
3 1.237 2.977 0.005 4.218
4 1.247 2.943 0.011 4.201
5 0.672 0.964 0.315 1.951
6 0.670 0.962 0.313 1.945
7 0.677 0.966 0.301 1.943
8 0.686 0.977 0.203 1.866
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.76 1.16 26.10
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 156.731
User time (sec): 155.899
System time (sec): 0.832
Elapsed time (sec): 156.836
Maximum memory used (kb): 888136.
Average memory used (kb): N/A
Minor page faults: 180341
Major page faults: 0
Voluntary context switches: 2290