iterations/neb0_image08_iter260_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:38:27
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 0.473 0.222 0.494- 5 1.64 6 1.64
2 0.590 0.455 0.423- 6 1.64 8 1.64
3 0.315 0.351 0.672- 7 1.64 5 1.65
4 0.369 0.572 0.528- 7 1.64 8 1.64
5 0.332 0.217 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.614 0.295 0.452- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.299 0.514 0.666- 13 1.49 14 1.49 3 1.64 4 1.64
8 0.510 0.597 0.446- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.333 0.099 0.667- 5 1.49
10 0.220 0.211 0.478- 5 1.49
11 0.663 0.232 0.328- 6 1.49
12 0.711 0.281 0.565- 6 1.49
13 0.156 0.552 0.658- 7 1.49
14 0.367 0.570 0.786- 7 1.49
15 0.313 0.914 0.475- 18 0.75
16 0.473 0.653 0.314- 8 1.49
17 0.597 0.688 0.525- 8 1.49
18 0.274 0.849 0.476- 15 0.75
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)
0.472523240 0.221914320 0.493652840
0.589849700 0.454989670 0.423452630
0.315122250 0.350973010 0.672056430
0.369496530 0.571808600 0.528313240
0.331655180 0.217439100 0.577262480
0.613533430 0.295296170 0.452435170
0.299439120 0.514452750 0.665522480
0.509892340 0.596591250 0.446398550
0.333430010 0.098767730 0.666517550
0.220472000 0.211453210 0.478452220
0.663356230 0.231557090 0.327743850
0.710843670 0.281204070 0.564676960
0.155843240 0.552304400 0.658490600
0.367094140 0.570211950 0.786017210
0.313039870 0.913846910 0.474819850
0.472622040 0.652669830 0.313933720
0.597406420 0.687908920 0.525485240
0.274466800 0.849128910 0.475826720
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)
0.47252324 0.22191432 0.49365284
0.58984970 0.45498967 0.42345263
0.31512225 0.35097301 0.67205643
0.36949653 0.57180860 0.52831324
0.33165518 0.21743910 0.57726248
0.61353343 0.29529617 0.45243517
0.29943912 0.51445275 0.66552248
0.50989234 0.59659125 0.44639855
0.33343001 0.09876773 0.66651755
0.22047200 0.21145321 0.47845222
0.66335623 0.23155709 0.32774385
0.71084367 0.28120407 0.56467696
0.15584324 0.55230440 0.65849060
0.36709414 0.57021195 0.78601721
0.31303987 0.91384691 0.47481985
0.47262204 0.65266983 0.31393372
0.59740642 0.68790892 0.52548524
0.27446680 0.84912891 0.47582672
position of ions in cartesian coordinates (Angst):
4.72523240 2.21914320 4.93652840
5.89849700 4.54989670 4.23452630
3.15122250 3.50973010 6.72056430
3.69496530 5.71808600 5.28313240
3.31655180 2.17439100 5.77262480
6.13533430 2.95296170 4.52435170
2.99439120 5.14452750 6.65522480
5.09892340 5.96591250 4.46398550
3.33430010 0.98767730 6.66517550
2.20472000 2.11453210 4.78452220
6.63356230 2.31557090 3.27743850
7.10843670 2.81204070 5.64676960
1.55843240 5.52304400 6.58490600
3.67094140 5.70211950 7.86017210
3.13039870 9.13846910 4.74819850
4.72622040 6.52669830 3.13933720
5.97406420 6.87908920 5.25485240
2.74466800 8.49128910 4.75826720
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1352
Maximum index for augmentation-charges 4067 (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) : 0.3741706E+03 (-0.1428206E+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 = 1077.77699788
-Hartree energ DENC = -2868.92342163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07400202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00540228
eigenvalues EBANDS = -267.48719608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.17060247 eV
energy without entropy = 374.16520019 energy(sigma->0) = 374.16880171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3702623E+03 (-0.3578745E+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 = 1077.77699788
-Hartree energ DENC = -2868.92342163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07400202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00177433
eigenvalues EBANDS = -637.74590445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.90826615 eV
energy without entropy = 3.90649182 energy(sigma->0) = 3.90767470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1004619E+03 (-0.1001362E+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 = 1077.77699788
-Hartree energ DENC = -2868.92342163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07400202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01397915
eigenvalues EBANDS = -738.22003449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55365907 eV
energy without entropy = -96.56763822 energy(sigma->0) = -96.55831879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4706639E+01 (-0.4694612E+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 = 1077.77699788
-Hartree energ DENC = -2868.92342163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07400202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01733050
eigenvalues EBANDS = -742.93002509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26029831 eV
energy without entropy = -101.27762882 energy(sigma->0) = -101.26607515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9259592E-01 (-0.9254447E-01)
number of electron 50.0000003 magnetization
augmentation part 2.7052846 magnetization
Broyden mixing:
rms(total) = 0.22733E+01 rms(broyden)= 0.22724E+01
rms(prec ) = 0.27766E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -2868.92342163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07400202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01701955
eigenvalues EBANDS = -743.02231005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35289423 eV
energy without entropy = -101.36991378 energy(sigma->0) = -101.35856741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8696816E+01 (-0.3102637E+01)
number of electron 50.0000000 magnetization
augmentation part 2.1371926 magnetization
Broyden mixing:
rms(total) = 0.11891E+01 rms(broyden)= 0.11887E+01
rms(prec ) = 0.13210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
1.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -2971.15231195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91906702
PAW double counting = 3160.37738716 -3098.77677159
entropy T*S EENTRO = 0.01957981
eigenvalues EBANDS = -637.45517797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65607844 eV
energy without entropy = -92.67565825 energy(sigma->0) = -92.66260504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8617573E+00 (-0.1726846E+00)
number of electron 50.0000001 magnetization
augmentation part 2.0505269 magnetization
Broyden mixing:
rms(total) = 0.47963E+00 rms(broyden)= 0.47956E+00
rms(prec ) = 0.58285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.1161 1.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -2997.72685691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10735356
PAW double counting = 4881.26891151 -4819.79911313
entropy T*S EENTRO = 0.01684323
eigenvalues EBANDS = -612.07360846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79432113 eV
energy without entropy = -91.81116436 energy(sigma->0) = -91.79993554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3737478E+00 (-0.5364806E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0689132 magnetization
Broyden mixing:
rms(total) = 0.16247E+00 rms(broyden)= 0.16246E+00
rms(prec ) = 0.22108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1940 1.1125 1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -3013.28201578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40711378
PAW double counting = 5653.09628477 -5591.63891170
entropy T*S EENTRO = 0.01476027
eigenvalues EBANDS = -597.42995373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42057332 eV
energy without entropy = -91.43533359 energy(sigma->0) = -91.42549341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8079279E-01 (-0.1318455E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0714880 magnetization
Broyden mixing:
rms(total) = 0.41933E-01 rms(broyden)= 0.41911E-01
rms(prec ) = 0.84428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5841
2.4483 1.0988 1.0988 1.6906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -3028.94198812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40769079
PAW double counting = 5954.30377228 -5892.89885628
entropy T*S EENTRO = 0.01460687
eigenvalues EBANDS = -582.63715515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33978053 eV
energy without entropy = -91.35438740 energy(sigma->0) = -91.34464949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8260000E-02 (-0.4550702E-02)
number of electron 50.0000001 magnetization
augmentation part 2.0606621 magnetization
Broyden mixing:
rms(total) = 0.30407E-01 rms(broyden)= 0.30395E-01
rms(prec ) = 0.52754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6595
2.5050 2.5050 0.9531 1.1672 1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -3038.92489053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80211682
PAW double counting = 5966.87147387 -5905.48216710
entropy T*S EENTRO = 0.01506728
eigenvalues EBANDS = -573.02526995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33152053 eV
energy without entropy = -91.34658781 energy(sigma->0) = -91.33654296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4882098E-02 (-0.1461498E-02)
number of electron 50.0000001 magnetization
augmentation part 2.0686782 magnetization
Broyden mixing:
rms(total) = 0.15506E-01 rms(broyden)= 0.15497E-01
rms(prec ) = 0.29978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6781
2.8458 1.9946 1.9946 0.9378 1.1479 1.1479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -3039.97699893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69553731
PAW double counting = 5880.96593196 -5819.52698177
entropy T*S EENTRO = 0.01505054
eigenvalues EBANDS = -571.92109081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33640263 eV
energy without entropy = -91.35145316 energy(sigma->0) = -91.34141947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2842068E-02 (-0.2811042E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0688767 magnetization
Broyden mixing:
rms(total) = 0.11726E-01 rms(broyden)= 0.11726E-01
rms(prec ) = 0.19525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8363
3.8470 2.5358 2.1507 1.1680 1.1680 0.9370 1.0476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -3042.94516729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79859409
PAW double counting = 5903.19316642 -5841.75287996
entropy T*S EENTRO = 0.01504723
eigenvalues EBANDS = -569.06015426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33924470 eV
energy without entropy = -91.35429193 energy(sigma->0) = -91.34426044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3832862E-02 (-0.3081600E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0644880 magnetization
Broyden mixing:
rms(total) = 0.61371E-02 rms(broyden)= 0.61304E-02
rms(prec ) = 0.98037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8602
4.3887 2.4840 2.2703 1.4731 0.9932 0.9932 1.1395 1.1395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -3044.94957155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83567047
PAW double counting = 5911.63323759 -5850.19848725
entropy T*S EENTRO = 0.01514659
eigenvalues EBANDS = -567.09122250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34307756 eV
energy without entropy = -91.35822415 energy(sigma->0) = -91.34812642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3086142E-02 (-0.8396781E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0662103 magnetization
Broyden mixing:
rms(total) = 0.23125E-02 rms(broyden)= 0.23102E-02
rms(prec ) = 0.45066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9977
5.8513 2.7413 2.3713 1.7826 1.1111 1.1111 0.9339 1.0381 1.0381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -3045.05741776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81804525
PAW double counting = 5908.47865423 -5847.04003067
entropy T*S EENTRO = 0.01517518
eigenvalues EBANDS = -566.97273902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34616370 eV
energy without entropy = -91.36133888 energy(sigma->0) = -91.35122209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1530752E-02 (-0.1587642E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0661391 magnetization
Broyden mixing:
rms(total) = 0.15479E-02 rms(broyden)= 0.15476E-02
rms(prec ) = 0.28405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9845
6.2067 2.7822 2.1907 2.1907 0.9642 0.9642 1.1632 1.1632 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -3045.25258995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82053936
PAW double counting = 5909.38636807 -5847.94960336
entropy T*S EENTRO = 0.01517617
eigenvalues EBANDS = -566.77973381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34769445 eV
energy without entropy = -91.36287062 energy(sigma->0) = -91.35275317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1057252E-02 (-0.1232151E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0663783 magnetization
Broyden mixing:
rms(total) = 0.10335E-02 rms(broyden)= 0.10328E-02
rms(prec ) = 0.16705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0807
7.0088 3.4418 2.5764 2.0251 1.5548 0.9429 0.9429 1.1358 1.1358 1.0617
1.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -3045.16808793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81284760
PAW double counting = 5906.08803017 -5844.64998644
entropy T*S EENTRO = 0.01514435
eigenvalues EBANDS = -566.85884853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34875170 eV
energy without entropy = -91.36389605 energy(sigma->0) = -91.35379982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.3445807E-03 (-0.2887936E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0662217 magnetization
Broyden mixing:
rms(total) = 0.84671E-03 rms(broyden)= 0.84657E-03
rms(prec ) = 0.11621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0396
7.1687 3.5317 2.5742 2.1557 1.7596 1.1407 1.1407 0.9638 0.9638 0.9228
1.0767 1.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -3045.20600012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81533101
PAW double counting = 5907.69672762 -5846.25930665
entropy T*S EENTRO = 0.01515124
eigenvalues EBANDS = -566.82314846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34909628 eV
energy without entropy = -91.36424753 energy(sigma->0) = -91.35414670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1418538E-03 (-0.1610018E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0661291 magnetization
Broyden mixing:
rms(total) = 0.32686E-03 rms(broyden)= 0.32654E-03
rms(prec ) = 0.48918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1268
7.5255 4.3120 2.5863 2.5863 1.7647 1.1600 1.1600 1.3247 1.1607 1.1607
0.9783 0.9783 0.9511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -3045.18275279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81446041
PAW double counting = 5906.88909540 -5845.45156464
entropy T*S EENTRO = 0.01516623
eigenvalues EBANDS = -566.84579183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34923814 eV
energy without entropy = -91.36440437 energy(sigma->0) = -91.35429355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.7998913E-04 (-0.1077287E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0661030 magnetization
Broyden mixing:
rms(total) = 0.31213E-03 rms(broyden)= 0.31199E-03
rms(prec ) = 0.41433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0875
7.6890 4.4736 2.6430 2.4850 1.8860 1.1854 1.1854 1.3921 1.1461 1.1461
0.9584 0.9584 1.0380 1.0380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -3045.16835718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81388741
PAW double counting = 5906.83403196 -5845.39649183
entropy T*S EENTRO = 0.01516635
eigenvalues EBANDS = -566.85970392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34931813 eV
energy without entropy = -91.36448448 energy(sigma->0) = -91.35437358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1471249E-04 (-0.2030783E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0660542 magnetization
Broyden mixing:
rms(total) = 0.17190E-03 rms(broyden)= 0.17185E-03
rms(prec ) = 0.23617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1333
7.8311 4.7928 2.6901 2.6901 1.8663 1.6621 1.6621 1.2251 1.2251 1.1700
1.1700 1.1333 0.9372 0.9718 0.9718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -3045.18299872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81480230
PAW double counting = 5907.28070425 -5845.84337166
entropy T*S EENTRO = 0.01516127
eigenvalues EBANDS = -566.84577936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34933284 eV
energy without entropy = -91.36449411 energy(sigma->0) = -91.35438660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1430174E-04 (-0.4160757E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0660226 magnetization
Broyden mixing:
rms(total) = 0.26929E-03 rms(broyden)= 0.26911E-03
rms(prec ) = 0.34164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0956
7.9642 5.0121 3.0467 2.6133 2.1211 1.9105 1.2915 1.2915 1.1269 1.1269
1.1008 1.1008 0.9399 0.9399 0.9721 0.9721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -3045.18323308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81478002
PAW double counting = 5907.06272657 -5845.62544554
entropy T*S EENTRO = 0.01515439
eigenvalues EBANDS = -566.84547858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34934714 eV
energy without entropy = -91.36450153 energy(sigma->0) = -91.35439861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.7454373E-06 (-0.8171802E-07)
number of electron 50.0000001 magnetization
augmentation part 2.0660226 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.77699788
-Hartree energ DENC = -3045.18016869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81459892
PAW double counting = 5907.03317935 -5845.59582726
entropy T*S EENTRO = 0.01515794
eigenvalues EBANDS = -566.84843722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34934789 eV
energy without entropy = -91.36450583 energy(sigma->0) = -91.35440053
--------------------------------------------------------------------------------------------------------
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 -79.7052 2 -79.7140 3 -79.7110 4 -79.7309 5 -93.1354
6 -93.1581 7 -93.1607 8 -93.1635 9 -39.6816 10 -39.6539
11 -39.6778 12 -39.6323 13 -39.7082 14 -39.7094 15 -40.4319
16 -39.6881 17 -39.6705 18 -40.4300
E-fermi : -5.7074 XC(G=0): -2.6004 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3273 2.00000
2 -23.7976 2.00000
3 -23.7880 2.00000
4 -23.2394 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
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-16.767 20.574 0.042 0.027 -0.000 -0.053 -0.034 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 261.35071 1212.43474 -396.01050 -44.09673 -57.69995 -705.58280
Hartree 928.62306 1664.18792 452.36260 -37.32631 -40.34673 -459.07175
E(xc) -204.48641 -203.94351 -204.92652 0.07650 -0.03827 -0.59712
Local -1765.70236 -3433.32617 -649.54329 84.17209 96.38499 1141.54602
n-local 14.60128 13.75238 15.48409 -0.68702 0.14475 0.96129
augment 7.56769 7.02910 8.06316 0.02159 0.03785 0.73018
Kinetic 747.50155 729.51258 763.90792 -2.07985 1.41536 21.60161
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0114226 -2.8198937 -3.1294963 0.0802790 -0.1019959 -0.4125836
in kB -4.8248330 -4.5179698 -5.0140080 0.1286212 -0.1634155 -0.6610322
external PRESSURE = -4.7856036 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
-----------------------------------------------------------------------------------------------
-.314E+02 0.178E+03 0.639E+02 0.316E+02 -.192E+03 -.725E+02 -.257E-01 0.134E+02 0.852E+01 0.501E-04 -.296E-03 -.113E-03
-.165E+03 -.531E+02 0.119E+03 0.176E+03 0.567E+02 -.129E+03 -.109E+02 -.353E+01 0.103E+02 0.247E-03 0.154E-03 -.360E-03
0.952E+02 0.583E+02 -.190E+03 -.951E+02 -.644E+02 0.210E+03 -.195E+00 0.602E+01 -.196E+02 -.204E-03 0.301E-04 0.983E-04
0.102E+03 -.147E+03 0.413E+02 -.116E+03 0.153E+03 -.524E+02 0.140E+02 -.635E+01 0.111E+02 -.292E-04 0.264E-03 0.781E-05
0.113E+03 0.141E+03 -.140E+02 -.115E+03 -.144E+03 0.137E+02 0.236E+01 0.243E+01 0.323E+00 0.710E-05 -.292E-03 -.126E-03
-.164E+03 0.885E+02 0.389E+02 0.167E+03 -.901E+02 -.390E+02 -.310E+01 0.158E+01 0.695E-01 -.118E-03 0.797E-03 -.203E-03
0.101E+03 -.982E+02 -.134E+03 -.102E+03 0.100E+03 0.136E+03 0.129E+01 -.180E+01 -.199E+01 -.104E-04 0.357E-03 0.608E-04
-.666E+02 -.156E+03 0.725E+02 0.674E+02 0.159E+03 -.733E+02 -.795E+00 -.313E+01 0.770E+00 0.355E-03 -.643E-03 -.160E-03
0.892E+01 0.410E+02 -.308E+02 -.889E+01 -.435E+02 0.327E+02 -.422E-01 0.257E+01 -.193E+01 -.138E-04 -.562E-04 0.147E-04
0.440E+02 0.162E+02 0.287E+02 -.464E+02 -.163E+02 -.308E+02 0.236E+01 0.133E+00 0.211E+01 -.956E-05 -.162E-04 0.148E-05
-.280E+02 0.252E+02 0.408E+02 0.290E+02 -.266E+02 -.434E+02 -.107E+01 0.137E+01 0.269E+01 -.357E-05 0.145E-04 -.292E-04
-.435E+02 0.131E+02 -.290E+02 0.455E+02 -.134E+02 0.313E+02 -.205E+01 0.296E+00 -.236E+01 0.917E-05 0.311E-04 0.877E-05
0.496E+02 -.188E+02 -.108E+02 -.527E+02 0.196E+02 0.106E+02 0.308E+01 -.820E+00 0.165E+00 0.427E-05 0.120E-04 0.385E-04
-.931E+01 -.244E+02 -.483E+02 0.107E+02 0.256E+02 0.509E+02 -.144E+01 -.118E+01 -.257E+01 0.257E-06 0.392E-04 0.408E-04
-.893E+00 -.147E+02 0.661E+01 0.341E+01 0.189E+02 -.669E+01 -.256E+01 -.429E+01 0.720E-01 0.252E-04 -.215E-04 0.196E-04
0.415E+01 -.278E+02 0.469E+02 -.491E+01 0.290E+02 -.497E+02 0.821E+00 -.121E+01 0.286E+01 0.260E-04 -.207E-05 -.179E-04
-.339E+02 -.377E+02 -.165E+02 0.357E+02 0.396E+02 0.181E+02 -.185E+01 -.193E+01 -.167E+01 -.291E-04 -.934E-05 -.186E-04
0.229E+02 0.818E+01 0.566E+01 -.254E+02 -.124E+02 -.561E+01 0.258E+01 0.431E+01 -.651E-01 0.569E-04 0.221E-04 0.220E-04
-----------------------------------------------------------------------------------------------
-.249E+01 -.789E+01 -.874E+01 -.426E-13 0.409E-13 -.675E-13 0.247E+01 0.785E+01 0.875E+01 0.362E-03 0.386E-03 -.715E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72523 2.21914 4.93653 0.100838 -0.030967 -0.054493
5.89850 4.54990 4.23453 0.007205 0.072105 -0.033796
3.15122 3.50973 6.72056 -0.037706 -0.049205 0.033474
3.69497 5.71809 5.28313 0.009208 0.049096 0.028522
3.31655 2.17439 5.77262 -0.009157 0.014035 0.039971
6.13533 2.95296 4.52435 -0.046808 -0.013806 0.038190
2.99439 5.14453 6.65522 -0.000238 0.028028 -0.019682
5.09892 5.96591 4.46399 0.021128 -0.058314 0.005091
3.33430 0.98768 6.66518 -0.011784 0.021441 0.018312
2.20472 2.11453 4.78452 -0.020856 -0.008821 0.007386
6.63356 2.31557 3.27744 -0.009664 0.020678 0.019758
7.10844 2.81204 5.64677 -0.024666 0.000958 -0.035524
1.55843 5.52304 6.58491 -0.003050 -0.027718 0.042896
3.67094 5.70212 7.86017 -0.024667 0.000327 -0.030239
3.13040 9.13847 4.74820 -0.039941 -0.073831 -0.009344
4.72622 6.52670 3.13934 0.061815 0.005550 0.014277
5.97406 6.87909 5.25485 -0.010188 -0.014410 -0.052721
2.74467 8.49129 4.75827 0.038528 0.064854 -0.012077
-----------------------------------------------------------------------------------
total drift: -0.013447 -0.032064 0.001611
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3493478872 eV
energy without entropy= -91.3645058260 energy(sigma->0) = -91.35440053
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.005 4.219
2 1.233 2.980 0.004 4.218
3 1.237 2.972 0.005 4.214
4 1.236 2.974 0.005 4.215
5 0.672 0.957 0.308 1.937
6 0.670 0.953 0.308 1.932
7 0.673 0.957 0.305 1.936
8 0.672 0.953 0.306 1.931
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 155.606
User time (sec): 154.758
System time (sec): 0.848
Elapsed time (sec): 155.763
Maximum memory used (kb): 887380.
Average memory used (kb): N/A
Minor page faults: 155515
Major page faults: 0
Voluntary context switches: 2964