./iterations/neb0_image07_iter278_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:28:46
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 0.481 0.205 0.503- 6 1.64 5 1.65
2 0.574 0.450 0.432- 8 1.63 6 1.64
3 0.316 0.356 0.659- 5 1.64 7 1.65
4 0.351 0.580 0.507- 7 1.65 8 1.65
5 0.339 0.210 0.587- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.612 0.292 0.455- 11 1.48 12 1.48 1 1.64 2 1.64
7 0.290 0.518 0.647- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.497 0.594 0.432- 16 1.49 17 1.50 2 1.63 4 1.65
9 0.341 0.110 0.696- 5 1.48
10 0.231 0.184 0.488- 5 1.49
11 0.662 0.241 0.326- 6 1.48
12 0.713 0.282 0.562- 6 1.48
13 0.143 0.541 0.650- 7 1.49
14 0.359 0.584 0.760- 7 1.49
15 0.339 0.918 0.491- 18 0.75
16 0.471 0.637 0.291- 8 1.49
17 0.585 0.693 0.501- 8 1.50
18 0.307 0.876 0.544- 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)
0.481372860 0.205182050 0.502994820
0.574031630 0.450188690 0.432028100
0.315732190 0.355534850 0.658852440
0.350839690 0.580370310 0.507415320
0.339218820 0.210103950 0.586612950
0.611813200 0.292267420 0.455336210
0.289613410 0.517722920 0.647003340
0.496614780 0.594175030 0.431792590
0.341111460 0.109654420 0.695810280
0.231225260 0.184435900 0.487505680
0.661778480 0.241337540 0.326002680
0.713404650 0.281838530 0.562105430
0.142803800 0.541372820 0.650000450
0.358573460 0.584382640 0.760381770
0.339167670 0.918108650 0.490795080
0.470698360 0.636571050 0.291347630
0.584952640 0.692835470 0.501320180
0.307133420 0.876435630 0.543752760
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)
0.48137286 0.20518205 0.50299482
0.57403163 0.45018869 0.43202810
0.31573219 0.35553485 0.65885244
0.35083969 0.58037031 0.50741532
0.33921882 0.21010395 0.58661295
0.61181320 0.29226742 0.45533621
0.28961341 0.51772292 0.64700334
0.49661478 0.59417503 0.43179259
0.34111146 0.10965442 0.69581028
0.23122526 0.18443590 0.48750568
0.66177848 0.24133754 0.32600268
0.71340465 0.28183853 0.56210543
0.14280380 0.54137282 0.65000045
0.35857346 0.58438264 0.76038177
0.33916767 0.91810865 0.49079508
0.47069836 0.63657105 0.29134763
0.58495264 0.69283547 0.50132018
0.30713342 0.87643563 0.54375276
position of ions in cartesian coordinates (Angst):
4.81372860 2.05182050 5.02994820
5.74031630 4.50188690 4.32028100
3.15732190 3.55534850 6.58852440
3.50839690 5.80370310 5.07415320
3.39218820 2.10103950 5.86612950
6.11813200 2.92267420 4.55336210
2.89613410 5.17722920 6.47003340
4.96614780 5.94175030 4.31792590
3.41111460 1.09654420 6.95810280
2.31225260 1.84435900 4.87505680
6.61778480 2.41337540 3.26002680
7.13404650 2.81838530 5.62105430
1.42803800 5.41372820 6.50000450
3.58573460 5.84382640 7.60381770
3.39167670 9.18108650 4.90795080
4.70698360 6.36571050 2.91347630
5.84952640 6.92835470 5.01320180
3.07133420 8.76435630 5.43752760
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3752049E+03 (-0.1428720E+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 = 1085.53991270
-Hartree energ DENC = -2876.44010089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11952327
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01143450
eigenvalues EBANDS = -266.75065921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.20492835 eV
energy without entropy = 375.19349385 energy(sigma->0) = 375.20111685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3705387E+03 (-0.3592831E+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 = 1085.53991270
-Hartree energ DENC = -2876.44010089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11952327
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00255995
eigenvalues EBANDS = -637.28044805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.66626496 eV
energy without entropy = 4.66370501 energy(sigma->0) = 4.66541164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1011276E+03 (-0.1008191E+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 = 1085.53991270
-Hartree energ DENC = -2876.44010089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11952327
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01400244
eigenvalues EBANDS = -738.41954045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.46138495 eV
energy without entropy = -96.47538738 energy(sigma->0) = -96.46605242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4748247E+01 (-0.4736465E+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 = 1085.53991270
-Hartree energ DENC = -2876.44010089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11952327
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01656390
eigenvalues EBANDS = -743.17034940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20963243 eV
energy without entropy = -101.22619633 energy(sigma->0) = -101.21515373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9329804E-01 (-0.9325346E-01)
number of electron 50.0000021 magnetization
augmentation part 2.7035538 magnetization
Broyden mixing:
rms(total) = 0.22730E+01 rms(broyden)= 0.22721E+01
rms(prec ) = 0.27759E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -2876.44010089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11952327
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01631717
eigenvalues EBANDS = -743.26340071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30293047 eV
energy without entropy = -101.31924765 energy(sigma->0) = -101.30836953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8671731E+01 (-0.3099135E+01)
number of electron 50.0000020 magnetization
augmentation part 2.1359257 magnetization
Broyden mixing:
rms(total) = 0.11892E+01 rms(broyden)= 0.11889E+01
rms(prec ) = 0.13220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
1.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -2978.34091915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95414687
PAW double counting = 3159.51120004 -3097.90798134
entropy T*S EENTRO = 0.01752122
eigenvalues EBANDS = -638.04023083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63119929 eV
energy without entropy = -92.64872051 energy(sigma->0) = -92.63703969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8729538E+00 (-0.1710303E+00)
number of electron 50.0000020 magnetization
augmentation part 2.0499339 magnetization
Broyden mixing:
rms(total) = 0.47974E+00 rms(broyden)= 0.47968E+00
rms(prec ) = 0.58363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
1.1129 1.4476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -3004.83758310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14262090
PAW double counting = 4878.04022010 -4816.56829024
entropy T*S EENTRO = 0.01502452
eigenvalues EBANDS = -612.72530155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75824547 eV
energy without entropy = -91.77326999 energy(sigma->0) = -91.76325364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3784215E+00 (-0.5501693E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0690398 magnetization
Broyden mixing:
rms(total) = 0.16104E+00 rms(broyden)= 0.16102E+00
rms(prec ) = 0.22037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1909 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -3020.54627099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45308560
PAW double counting = 5654.44601766 -5592.98870264
entropy T*S EENTRO = 0.01349972
eigenvalues EBANDS = -597.93251719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37982394 eV
energy without entropy = -91.39332366 energy(sigma->0) = -91.38432385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8254233E-01 (-0.1274794E-01)
number of electron 50.0000019 magnetization
augmentation part 2.0704636 magnetization
Broyden mixing:
rms(total) = 0.42263E-01 rms(broyden)= 0.42243E-01
rms(prec ) = 0.85661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5874
2.4594 1.0943 1.0943 1.7015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -3036.28748388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45173968
PAW double counting = 5950.50679539 -5889.10538498
entropy T*S EENTRO = 0.01338883
eigenvalues EBANDS = -583.05140056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29728162 eV
energy without entropy = -91.31067045 energy(sigma->0) = -91.30174456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.9268819E-02 (-0.4347049E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0604749 magnetization
Broyden mixing:
rms(total) = 0.29659E-01 rms(broyden)= 0.29648E-01
rms(prec ) = 0.52734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
2.4986 2.4986 0.9540 1.1588 1.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -3046.36413100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84507925
PAW double counting = 5965.67560326 -5904.28678811
entropy T*S EENTRO = 0.01369552
eigenvalues EBANDS = -573.34653561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28801280 eV
energy without entropy = -91.30170832 energy(sigma->0) = -91.29257797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4896379E-02 (-0.1276519E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0676851 magnetization
Broyden mixing:
rms(total) = 0.15001E-01 rms(broyden)= 0.14993E-01
rms(prec ) = 0.30139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6988
2.8755 2.0440 2.0440 0.9423 1.1434 1.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -3047.61116459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74460543
PAW double counting = 5880.29073990 -5818.85464692
entropy T*S EENTRO = 0.01369505
eigenvalues EBANDS = -572.05120194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29290918 eV
energy without entropy = -91.30660423 energy(sigma->0) = -91.29747420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.3326059E-02 (-0.3108408E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0678920 magnetization
Broyden mixing:
rms(total) = 0.10988E-01 rms(broyden)= 0.10987E-01
rms(prec ) = 0.18725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8227
3.7671 2.5370 2.1410 1.1636 1.1636 0.9391 1.0475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -3050.81411724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85354965
PAW double counting = 5904.76643662 -5843.32754620
entropy T*S EENTRO = 0.01366308
eigenvalues EBANDS = -568.96328505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29623524 eV
energy without entropy = -91.30989832 energy(sigma->0) = -91.30078960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 702
total energy-change (2. order) :-0.3793899E-02 (-0.2089518E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0645781 magnetization
Broyden mixing:
rms(total) = 0.49560E-02 rms(broyden)= 0.49512E-02
rms(prec ) = 0.89272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8555
4.3630 2.5003 2.2042 1.4185 0.9461 1.0783 1.1669 1.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -3052.51514300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87480751
PAW double counting = 5906.42351813 -5844.98818491
entropy T*S EENTRO = 0.01374066
eigenvalues EBANDS = -567.28383143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30002914 eV
energy without entropy = -91.31376979 energy(sigma->0) = -91.30460935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3287387E-02 (-0.7306151E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0659670 magnetization
Broyden mixing:
rms(total) = 0.28667E-02 rms(broyden)= 0.28645E-02
rms(prec ) = 0.50542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9595
5.6701 2.6787 2.3650 1.7947 1.1157 1.1157 0.9115 0.9919 0.9919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -3052.74014435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86207970
PAW double counting = 5906.37689414 -5844.93903066
entropy T*S EENTRO = 0.01379340
eigenvalues EBANDS = -567.05197265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30331652 eV
energy without entropy = -91.31710992 energy(sigma->0) = -91.30791432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1369828E-02 (-0.1744910E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0653323 magnetization
Broyden mixing:
rms(total) = 0.23437E-02 rms(broyden)= 0.23431E-02
rms(prec ) = 0.36731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9258
5.9913 2.7379 2.0217 2.0217 1.1439 1.1439 0.9265 0.9265 1.1725 1.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -3053.00517355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86984502
PAW double counting = 5909.79067279 -5848.35570303
entropy T*S EENTRO = 0.01379098
eigenvalues EBANDS = -566.79318245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30468635 eV
energy without entropy = -91.31847733 energy(sigma->0) = -91.30928334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1030283E-02 (-0.2184470E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0655734 magnetization
Broyden mixing:
rms(total) = 0.17343E-02 rms(broyden)= 0.17326E-02
rms(prec ) = 0.25994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9923
6.8344 3.1539 2.4707 2.1128 1.0585 1.0585 1.1600 1.1600 1.0560 0.9250
0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -3052.90140084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86078006
PAW double counting = 5905.21749193 -5843.78065281
entropy T*S EENTRO = 0.01374888
eigenvalues EBANDS = -566.89074774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30571663 eV
energy without entropy = -91.31946551 energy(sigma->0) = -91.31029959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.4739105E-03 (-0.4782388E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0656139 magnetization
Broyden mixing:
rms(total) = 0.13292E-02 rms(broyden)= 0.13291E-02
rms(prec ) = 0.17930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9820
7.1487 3.4392 2.5825 2.0368 1.6158 0.9750 0.9750 1.1516 1.1516 0.9440
0.9440 0.8203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -3052.92584061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86104558
PAW double counting = 5906.31412055 -5844.87763069
entropy T*S EENTRO = 0.01376408
eigenvalues EBANDS = -566.86671335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30619055 eV
energy without entropy = -91.31995463 energy(sigma->0) = -91.31077857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1740006E-03 (-0.3373174E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0656371 magnetization
Broyden mixing:
rms(total) = 0.66381E-03 rms(broyden)= 0.66300E-03
rms(prec ) = 0.90849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0384
7.3187 4.1117 2.5007 2.5007 1.8951 0.9896 0.9896 1.1474 1.1474 1.0147
1.0147 0.9347 0.9347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -3052.91298123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86074792
PAW double counting = 5905.91942286 -5844.48275319
entropy T*S EENTRO = 0.01377470
eigenvalues EBANDS = -566.87963950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30636455 eV
energy without entropy = -91.32013925 energy(sigma->0) = -91.31095611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.1623357E-03 (-0.1470774E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0655629 magnetization
Broyden mixing:
rms(total) = 0.22789E-03 rms(broyden)= 0.22778E-03
rms(prec ) = 0.34006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0577
7.7121 4.4787 2.7708 2.4273 1.9936 0.9761 0.9761 1.3495 1.1605 1.1605
1.0323 0.9580 0.9061 0.9061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -3052.88723596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85965533
PAW double counting = 5905.18003319 -5843.74332736
entropy T*S EENTRO = 0.01377371
eigenvalues EBANDS = -566.90448969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30652688 eV
energy without entropy = -91.32030059 energy(sigma->0) = -91.31111812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3845109E-04 (-0.4883960E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0654962 magnetization
Broyden mixing:
rms(total) = 0.14813E-03 rms(broyden)= 0.14805E-03
rms(prec ) = 0.21505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1050
7.7987 4.8344 2.6773 2.6773 2.3403 1.9040 0.9839 0.9839 1.1689 1.1689
1.1358 1.1358 0.9266 0.9193 0.9193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -3052.89653290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86040836
PAW double counting = 5905.68642115 -5844.24987095
entropy T*S EENTRO = 0.01377515
eigenvalues EBANDS = -566.89583005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30656533 eV
energy without entropy = -91.32034049 energy(sigma->0) = -91.31115705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1897532E-04 (-0.2766511E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0654917 magnetization
Broyden mixing:
rms(total) = 0.10311E-03 rms(broyden)= 0.10309E-03
rms(prec ) = 0.12908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0836
7.9778 5.0830 3.1237 2.6728 2.2695 1.9728 0.9829 0.9829 1.1792 1.1792
1.1511 1.1511 0.9399 0.9399 0.8660 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -3052.89617578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86040163
PAW double counting = 5905.70707335 -5844.27058868
entropy T*S EENTRO = 0.01377333
eigenvalues EBANDS = -566.89613206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30658431 eV
energy without entropy = -91.32035763 energy(sigma->0) = -91.31117542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6720757E-06 (-0.4985188E-07)
number of electron 50.0000019 magnetization
augmentation part 2.0654917 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.53991270
-Hartree energ DENC = -3052.89494573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86031960
PAW double counting = 5905.61563027 -5844.17910177
entropy T*S EENTRO = 0.01377264
eigenvalues EBANDS = -566.89732388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30658498 eV
energy without entropy = -91.32035762 energy(sigma->0) = -91.31117586
--------------------------------------------------------------------------------------------------------
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 -79.6973 2 -79.7187 3 -79.7438 4 -79.7355 5 -93.1394
6 -93.1173 7 -93.1762 8 -93.1533 9 -39.6647 10 -39.6247
11 -39.6968 12 -39.6510 13 -39.7267 14 -39.6843 15 -40.5222
16 -39.6441 17 -39.6081 18 -40.5199
E-fermi : -5.6641 XC(G=0): -2.5844 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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
13.681 -16.763 -0.044 -0.016 0.004 0.055 0.021 -0.005
-16.763 20.570 0.055 0.021 -0.005 -0.070 -0.026 0.006
-0.044 0.055 -10.253 0.012 -0.036 12.665 -0.016 0.048
-0.016 0.021 0.012 -10.251 0.063 -0.016 12.664 -0.085
0.004 -0.005 -0.036 0.063 -10.347 0.048 -0.085 12.792
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0.021 -0.026 -0.016 12.664 -0.085 0.022 -15.563 0.114
-0.005 0.006 0.048 -0.085 12.792 -0.065 0.114 -15.735
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.154 0.055 -0.012 0.062 0.022 -0.005
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0.154 0.142 2.263 -0.027 0.074 0.281 -0.017 0.049
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-0.005 -0.003 0.049 -0.085 0.414 0.014 -0.024 0.078
------------------------ 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 241.87705 1305.64909 -461.98828 -126.99783 -146.90840 -681.62209
Hartree 915.26049 1739.12952 398.50292 -85.58290 -89.93941 -441.20635
E(xc) -204.58399 -203.95984 -204.95791 -0.08717 -0.18165 -0.61132
Local -1734.21080 -3601.58223 -528.28189 209.80552 229.20498 1099.15408
n-local 14.86859 13.29915 15.52214 0.46172 0.00597 0.57133
augment 7.57717 7.00588 8.06602 0.07419 0.24035 0.75729
Kinetic 748.82727 730.15075 762.74013 2.16864 7.98684 23.13339
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8511634 -2.7746191 -2.8638284 -0.1578249 0.4086687 0.1763237
in kB -4.5680693 -4.4454318 -4.5883609 -0.2528634 0.6547597 0.2825019
external PRESSURE = -4.5339540 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
-----------------------------------------------------------------------------------------------
-.463E+02 0.187E+03 0.471E+02 0.478E+02 -.205E+03 -.538E+02 -.178E+01 0.178E+02 0.679E+01 0.256E-04 -.497E-04 0.266E-04
-.156E+03 -.492E+02 0.981E+02 0.165E+03 0.516E+02 -.103E+03 -.822E+01 -.247E+01 0.483E+01 0.106E-03 0.726E-04 -.888E-04
0.950E+02 0.423E+02 -.176E+03 -.948E+02 -.455E+02 0.193E+03 -.195E+00 0.341E+01 -.170E+02 -.176E-03 -.681E-04 0.303E-03
0.122E+03 -.147E+03 0.640E+02 -.138E+03 0.157E+03 -.764E+02 0.163E+02 -.941E+01 0.125E+02 0.749E-04 0.161E-03 0.317E-04
0.104E+03 0.140E+03 -.315E+02 -.107E+03 -.142E+03 0.317E+02 0.282E+01 0.248E+01 -.359E+00 -.239E-03 0.217E-03 0.290E-03
-.167E+03 0.763E+02 0.447E+02 0.170E+03 -.778E+02 -.449E+02 -.352E+01 0.172E+01 0.162E+00 0.138E-03 0.178E-03 -.679E-04
0.107E+03 -.919E+02 -.125E+03 -.108E+03 0.942E+02 0.128E+03 0.123E+01 -.240E+01 -.249E+01 0.435E-04 -.259E-03 0.136E-03
-.659E+02 -.150E+03 0.877E+02 0.673E+02 0.152E+03 -.890E+02 -.129E+01 -.274E+01 0.122E+01 0.282E-04 -.443E-05 -.309E-04
0.792E+01 0.365E+02 -.379E+02 -.783E+01 -.387E+02 0.403E+02 -.303E-01 0.217E+01 -.238E+01 -.283E-04 -.543E-05 0.207E-04
0.429E+02 0.204E+02 0.271E+02 -.453E+02 -.210E+02 -.292E+02 0.229E+01 0.554E+00 0.212E+01 -.785E-05 0.385E-05 0.314E-04
-.286E+02 0.219E+02 0.429E+02 0.297E+02 -.231E+02 -.458E+02 -.111E+01 0.109E+01 0.286E+01 0.130E-04 -.306E-05 -.205E-04
-.453E+02 0.108E+02 -.277E+02 0.477E+02 -.110E+02 0.301E+02 -.221E+01 0.242E+00 -.234E+01 0.141E-04 0.105E-04 -.935E-07
0.503E+02 -.150E+02 -.122E+02 -.534E+02 0.156E+02 0.122E+02 0.315E+01 -.496E+00 -.812E-01 0.196E-04 -.248E-04 0.384E-04
-.886E+01 -.270E+02 -.477E+02 0.104E+02 0.284E+02 0.502E+02 -.148E+01 -.144E+01 -.243E+01 -.971E-05 -.258E-05 0.360E-04
-.775E+00 -.761E+01 0.193E+02 0.304E+01 0.105E+02 -.231E+02 -.220E+01 -.283E+01 0.364E+01 0.451E-05 -.289E-04 0.337E-04
0.157E+01 -.237E+02 0.494E+02 -.214E+01 0.245E+02 -.523E+02 0.546E+00 -.909E+00 0.300E+01 0.987E-05 0.221E-04 -.172E-04
-.338E+02 -.381E+02 -.119E+02 0.356E+02 0.401E+02 0.134E+02 -.187E+01 -.206E+01 -.143E+01 -.286E-04 0.127E-04 -.232E-04
0.185E+02 0.634E+01 -.153E+02 -.207E+02 -.931E+01 0.190E+02 0.220E+01 0.288E+01 -.363E+01 0.385E-04 0.193E-04 -.976E-05
-----------------------------------------------------------------------------------------------
-.461E+01 -.763E+01 -.500E+01 -.142E-13 -.924E-13 0.711E-14 0.460E+01 0.764E+01 0.498E+01 0.255E-04 0.251E-03 0.689E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81373 2.05182 5.02995 -0.219259 0.005999 0.089838
5.74032 4.50189 4.32028 0.049775 -0.095777 0.025497
3.15732 3.55535 6.58852 0.060629 0.257724 -0.037095
3.50840 5.80370 5.07415 -0.022259 -0.074685 0.010990
3.39219 2.10104 5.86613 0.038190 -0.054465 -0.108814
6.11813 2.92267 4.55336 -0.054639 0.232459 -0.014402
2.89613 5.17723 6.47003 -0.041999 -0.072403 0.051686
4.96615 5.94175 4.31793 0.115341 0.100732 -0.109622
3.41111 1.09654 6.95810 0.058470 -0.025900 -0.030379
2.31225 1.84436 4.87506 -0.054515 -0.011215 0.036502
6.61778 2.41338 3.26003 0.004804 -0.174698 -0.107898
7.13405 2.81839 5.62105 0.186515 0.042325 0.112393
1.42804 5.41373 6.50000 0.034396 0.042114 -0.080022
3.58573 5.84383 7.60382 0.009502 -0.040863 0.112929
3.39168 9.18109 4.90795 0.070621 0.073833 -0.140758
4.70698 6.36571 2.91348 -0.031621 -0.046668 0.067712
5.84953 6.92835 5.01320 -0.139000 -0.064501 0.025615
3.07133 8.76436 5.43753 -0.064954 -0.094010 0.095829
-----------------------------------------------------------------------------------
total drift: -0.013053 0.007997 -0.014034
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3065849800 eV
energy without entropy= -91.3203576199 energy(sigma->0) = -91.31117586
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.973 0.005 4.214
2 1.231 2.988 0.004 4.223
3 1.235 2.975 0.005 4.215
4 1.239 2.965 0.005 4.210
5 0.673 0.953 0.305 1.931
6 0.672 0.960 0.312 1.944
7 0.673 0.955 0.303 1.931
8 0.671 0.954 0.307 1.932
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.154 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.989
User time (sec): 158.149
System time (sec): 0.840
Elapsed time (sec): 159.155
Maximum memory used (kb): 892384.
Average memory used (kb): N/A
Minor page faults: 174941
Major page faults: 0
Voluntary context switches: 2780