./iterations/neb0_image08_iter108_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 01:30:58
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.221 0.490- 5 1.64 6 1.64
2 0.563 0.460 0.402- 8 1.64 6 1.64
3 0.327 0.351 0.678- 7 1.64 5 1.65
4 0.371 0.581 0.545- 7 1.64 8 1.64
5 0.332 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.513 0.676- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.506 0.604 0.454- 16 1.48 17 1.48 2 1.64 4 1.64
9 0.329 0.099 0.662- 5 1.48
10 0.217 0.228 0.483- 5 1.49
11 0.663 0.242 0.326- 6 1.48
12 0.698 0.314 0.559- 6 1.49
13 0.153 0.539 0.666- 7 1.49
14 0.357 0.570 0.801- 7 1.49
15 0.333 0.854 0.421- 18 0.75
16 0.474 0.682 0.332- 8 1.48
17 0.609 0.673 0.536- 8 1.48
18 0.302 0.816 0.478- 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)
0.470997600 0.220695160 0.489906250
0.563440170 0.459611600 0.402326430
0.327103930 0.350977690 0.677661880
0.371498790 0.581313200 0.545009540
0.332454000 0.220549790 0.577187700
0.603634950 0.306660390 0.445053410
0.299455420 0.513121550 0.675947490
0.506245670 0.604229950 0.453599960
0.328863240 0.098826460 0.661752900
0.217426100 0.227588070 0.483339550
0.663043060 0.241924930 0.325765410
0.698498760 0.313812700 0.559387650
0.153336960 0.538926060 0.666024080
0.356528680 0.569519260 0.801061930
0.332602860 0.853798330 0.421293700
0.474102630 0.681750250 0.331716110
0.608764530 0.673039350 0.535754600
0.302088810 0.816173240 0.478269360
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)
0.47099760 0.22069516 0.48990625
0.56344017 0.45961160 0.40232643
0.32710393 0.35097769 0.67766188
0.37149879 0.58131320 0.54500954
0.33245400 0.22054979 0.57718770
0.60363495 0.30666039 0.44505341
0.29945542 0.51312155 0.67594749
0.50624567 0.60422995 0.45359996
0.32886324 0.09882646 0.66175290
0.21742610 0.22758807 0.48333955
0.66304306 0.24192493 0.32576541
0.69849876 0.31381270 0.55938765
0.15333696 0.53892606 0.66602408
0.35652868 0.56951926 0.80106193
0.33260286 0.85379833 0.42129370
0.47410263 0.68175025 0.33171611
0.60876453 0.67303935 0.53575460
0.30208881 0.81617324 0.47826936
position of ions in cartesian coordinates (Angst):
4.70997600 2.20695160 4.89906250
5.63440170 4.59611600 4.02326430
3.27103930 3.50977690 6.77661880
3.71498790 5.81313200 5.45009540
3.32454000 2.20549790 5.77187700
6.03634950 3.06660390 4.45053410
2.99455420 5.13121550 6.75947490
5.06245670 6.04229950 4.53599960
3.28863240 0.98826460 6.61752900
2.17426100 2.27588070 4.83339550
6.63043060 2.41924930 3.25765410
6.98498760 3.13812700 5.59387650
1.53336960 5.38926060 6.66024080
3.56528680 5.69519260 8.01061930
3.32602860 8.53798330 4.21293700
4.74102630 6.81750250 3.31716110
6.08764530 6.73039350 5.35754600
3.02088810 8.16173240 4.78269360
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4065 (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) : 0.3762686E+03 (-0.1428567E+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 = 1097.30072172
-Hartree energ DENC = -2887.17656977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22397778
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00628140
eigenvalues EBANDS = -266.81067658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.26855255 eV
energy without entropy = 376.26227114 energy(sigma->0) = 376.26645874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3727890E+03 (-0.3597916E+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 = 1097.30072172
-Hartree energ DENC = -2887.17656977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22397778
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00470492
eigenvalues EBANDS = -639.59812453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.47952812 eV
energy without entropy = 3.47482320 energy(sigma->0) = 3.47795981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003317E+03 (-0.9999354E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -2887.17656977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22397778
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01530060
eigenvalues EBANDS = -739.94040270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.85215437 eV
energy without entropy = -96.86745497 energy(sigma->0) = -96.85725457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4362274E+01 (-0.4352041E+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 = 1097.30072172
-Hartree energ DENC = -2887.17656977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22397778
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01984716
eigenvalues EBANDS = -744.30722327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21442839 eV
energy without entropy = -101.23427555 energy(sigma->0) = -101.22104411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8609118E-01 (-0.8605610E-01)
number of electron 50.0000137 magnetization
augmentation part 2.7011960 magnetization
Broyden mixing:
rms(total) = 0.22801E+01 rms(broyden)= 0.22792E+01
rms(prec ) = 0.27823E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -2887.17656977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22397778
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01946439
eigenvalues EBANDS = -744.39293169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30051957 eV
energy without entropy = -101.31998396 energy(sigma->0) = -101.30700770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8675620E+01 (-0.3080708E+01)
number of electron 50.0000114 magnetization
augmentation part 2.1347392 magnetization
Broyden mixing:
rms(total) = 0.11952E+01 rms(broyden)= 0.11948E+01
rms(prec ) = 0.13280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
1.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -2989.32925546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05043100
PAW double counting = 3170.86744085 -3109.26662754
entropy T*S EENTRO = 0.01937331
eigenvalues EBANDS = -638.90213433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62489924 eV
energy without entropy = -92.64427256 energy(sigma->0) = -92.63135701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8796310E+00 (-0.1717574E+00)
number of electron 50.0000112 magnetization
augmentation part 2.0471161 magnetization
Broyden mixing:
rms(total) = 0.48075E+00 rms(broyden)= 0.48068E+00
rms(prec ) = 0.58505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.1149 1.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -3016.29723291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25329753
PAW double counting = 4916.52066632 -4855.05476280
entropy T*S EENTRO = 0.01659371
eigenvalues EBANDS = -613.11970299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74526824 eV
energy without entropy = -91.76186195 energy(sigma->0) = -91.75079947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3797990E+00 (-0.5537799E-01)
number of electron 50.0000113 magnetization
augmentation part 2.0665191 magnetization
Broyden mixing:
rms(total) = 0.16308E+00 rms(broyden)= 0.16307E+00
rms(prec ) = 0.22264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1939 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -3032.05066896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55280554
PAW double counting = 5692.27832559 -5630.82538255
entropy T*S EENTRO = 0.01483368
eigenvalues EBANDS = -598.27125545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36546924 eV
energy without entropy = -91.38030292 energy(sigma->0) = -91.37041380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8303855E-01 (-0.1319857E-01)
number of electron 50.0000113 magnetization
augmentation part 2.0688614 magnetization
Broyden mixing:
rms(total) = 0.42539E-01 rms(broyden)= 0.42517E-01
rms(prec ) = 0.86229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5938
2.4558 1.0983 1.0983 1.7228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -3047.91259996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55386346
PAW double counting = 6000.34302441 -5938.94422977
entropy T*S EENTRO = 0.01471681
eigenvalues EBANDS = -583.27307856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28243069 eV
energy without entropy = -91.29714750 energy(sigma->0) = -91.28733629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8978972E-02 (-0.4707075E-02)
number of electron 50.0000113 magnetization
augmentation part 2.0580720 magnetization
Broyden mixing:
rms(total) = 0.30721E-01 rms(broyden)= 0.30709E-01
rms(prec ) = 0.53551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6559
2.4992 2.4992 0.9524 1.1643 1.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -3058.15101076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95401215
PAW double counting = 6013.99502902 -5952.61194402
entropy T*S EENTRO = 0.01506349
eigenvalues EBANDS = -573.41047451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27345172 eV
energy without entropy = -91.28851521 energy(sigma->0) = -91.27847288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4677686E-02 (-0.1412682E-02)
number of electron 50.0000113 magnetization
augmentation part 2.0657862 magnetization
Broyden mixing:
rms(total) = 0.15401E-01 rms(broyden)= 0.15393E-01
rms(prec ) = 0.30371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6657
2.8041 1.9610 1.9610 0.9498 1.1590 1.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -3059.27732630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84910290
PAW double counting = 5926.54736481 -5865.11457156
entropy T*S EENTRO = 0.01498440
eigenvalues EBANDS = -572.23355657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27812940 eV
energy without entropy = -91.29311380 energy(sigma->0) = -91.28312420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.2801942E-02 (-0.2969980E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0661483 magnetization
Broyden mixing:
rms(total) = 0.11796E-01 rms(broyden)= 0.11795E-01
rms(prec ) = 0.19935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7922
3.6768 2.5743 1.9845 0.9856 1.0287 1.1476 1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -3062.26188125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95078866
PAW double counting = 5947.61389154 -5886.17938265
entropy T*S EENTRO = 0.01495112
eigenvalues EBANDS = -569.35517168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28093135 eV
energy without entropy = -91.29588247 energy(sigma->0) = -91.28591505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.3717433E-02 (-0.1715203E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0633213 magnetization
Broyden mixing:
rms(total) = 0.45994E-02 rms(broyden)= 0.45953E-02
rms(prec ) = 0.90193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8379
4.2705 2.5356 2.1283 1.4186 0.9448 1.0643 1.1705 1.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -3063.93445690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97027176
PAW double counting = 5949.73854980 -5888.30601612
entropy T*S EENTRO = 0.01499333
eigenvalues EBANDS = -567.70386356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28464878 eV
energy without entropy = -91.29964211 energy(sigma->0) = -91.28964656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3333077E-02 (-0.6315778E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0630528 magnetization
Broyden mixing:
rms(total) = 0.33815E-02 rms(broyden)= 0.33793E-02
rms(prec ) = 0.56189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9223
5.4851 2.6631 2.3931 1.5497 0.9096 1.0774 1.0774 1.0725 1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -3064.51308581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97566898
PAW double counting = 5955.33246542 -5893.90053337
entropy T*S EENTRO = 0.01502399
eigenvalues EBANDS = -567.13339398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28798186 eV
energy without entropy = -91.30300585 energy(sigma->0) = -91.29298986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1579134E-02 (-0.1902692E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0624076 magnetization
Broyden mixing:
rms(total) = 0.38492E-02 rms(broyden)= 0.38487E-02
rms(prec ) = 0.52328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9632
6.0499 2.7465 2.3464 1.9250 1.2069 1.2069 0.9550 0.9550 1.1200 1.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -3064.80406026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98397437
PAW double counting = 5958.49624237 -5897.06670845
entropy T*S EENTRO = 0.01501816
eigenvalues EBANDS = -566.84990009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28956099 eV
energy without entropy = -91.30457915 energy(sigma->0) = -91.29456704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1312251E-02 (-0.3743259E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0636251 magnetization
Broyden mixing:
rms(total) = 0.19548E-02 rms(broyden)= 0.19519E-02
rms(prec ) = 0.27483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0003
6.8364 3.2006 2.5426 1.9447 1.1608 1.1608 1.2040 0.9560 0.9560 1.0207
1.0207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -3064.60018181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96727088
PAW double counting = 5949.81353151 -5888.38072968
entropy T*S EENTRO = 0.01498655
eigenvalues EBANDS = -567.04162361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29087324 eV
energy without entropy = -91.30585980 energy(sigma->0) = -91.29586876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3290629E-03 (-0.5796868E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0637304 magnetization
Broyden mixing:
rms(total) = 0.14483E-02 rms(broyden)= 0.14480E-02
rms(prec ) = 0.18813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9567
6.9755 3.3204 2.5738 2.0903 1.4846 1.0417 1.0417 1.1368 1.1368 0.8951
0.8951 0.8883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -3064.60576036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96720365
PAW double counting = 5950.86469041 -5889.43231384
entropy T*S EENTRO = 0.01500002
eigenvalues EBANDS = -567.03589509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29120230 eV
energy without entropy = -91.30620233 energy(sigma->0) = -91.29620231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2289837E-03 (-0.4344479E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0636860 magnetization
Broyden mixing:
rms(total) = 0.12577E-02 rms(broyden)= 0.12572E-02
rms(prec ) = 0.15598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0007
7.2206 3.9593 2.4888 2.4888 1.7793 1.1469 1.1469 1.0720 1.0720 0.9193
0.9193 0.8979 0.8979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -3064.56897803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96529619
PAW double counting = 5950.34045974 -5888.90790421
entropy T*S EENTRO = 0.01500424
eigenvalues EBANDS = -567.07118214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29143129 eV
energy without entropy = -91.30643553 energy(sigma->0) = -91.29643270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1187501E-03 (-0.1307175E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0634902 magnetization
Broyden mixing:
rms(total) = 0.55856E-03 rms(broyden)= 0.55840E-03
rms(prec ) = 0.72239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0166
7.5708 4.3007 2.7562 2.3362 1.9266 0.9779 0.9779 1.1655 1.1655 1.1004
1.1004 0.9489 0.9527 0.9527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -3064.57345859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96609079
PAW double counting = 5951.34078311 -5889.90866976
entropy T*S EENTRO = 0.01500362
eigenvalues EBANDS = -567.06717213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29155004 eV
energy without entropy = -91.30655366 energy(sigma->0) = -91.29655125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3815710E-04 (-0.1089739E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0633152 magnetization
Broyden mixing:
rms(total) = 0.22322E-03 rms(broyden)= 0.22258E-03
rms(prec ) = 0.31049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0382
7.7653 4.6082 2.6941 2.6941 1.8048 1.8048 0.9603 0.9603 1.1782 1.1782
1.1111 1.1111 0.9111 0.9111 0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -3064.59201841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96745027
PAW double counting = 5951.91447720 -5890.48260958
entropy T*S EENTRO = 0.01500110
eigenvalues EBANDS = -567.04976169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29158820 eV
energy without entropy = -91.30658929 energy(sigma->0) = -91.29658856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.2397180E-04 (-0.4754176E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0633436 magnetization
Broyden mixing:
rms(total) = 0.26621E-03 rms(broyden)= 0.26612E-03
rms(prec ) = 0.33530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0126
7.8924 4.8355 2.7505 2.7505 1.9509 1.8616 0.9753 0.9753 1.1828 1.1828
1.1062 1.1062 0.9254 0.9254 0.8908 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -3064.58093020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96681713
PAW double counting = 5951.66882533 -5890.23682818
entropy T*S EENTRO = 0.01500006
eigenvalues EBANDS = -567.06036921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29161217 eV
energy without entropy = -91.30661222 energy(sigma->0) = -91.29661219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3911927E-05 (-0.8287061E-07)
number of electron 50.0000113 magnetization
augmentation part 2.0633436 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.30072172
-Hartree energ DENC = -3064.58166171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96687070
PAW double counting = 5951.69876480 -5890.26676504
entropy T*S EENTRO = 0.01500057
eigenvalues EBANDS = -567.05969831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29161608 eV
energy without entropy = -91.30661665 energy(sigma->0) = -91.29661627
--------------------------------------------------------------------------------------------------------
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 -79.7098 2 -79.6897 3 -79.6997 4 -79.7555 5 -93.1206
6 -93.1117 7 -93.1665 8 -93.1203 9 -39.7068 10 -39.6623
11 -39.6988 12 -39.6443 13 -39.7053 14 -39.7132 15 -40.4038
16 -39.6922 17 -39.6869 18 -40.4265
E-fermi : -5.7395 XC(G=0): -2.5859 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3464 2.00000
2 -23.8180 2.00000
3 -23.8004 2.00000
4 -23.2493 2.00000
5 -14.2933 2.00000
6 -13.1014 2.00000
7 -13.0012 2.00000
8 -11.0543 2.00000
9 -10.3337 2.00000
10 -9.7297 2.00000
11 -9.5352 2.00000
12 -9.2544 2.00000
13 -9.1700 2.00000
14 -8.9320 2.00000
15 -8.7442 2.00000
16 -8.4929 2.00000
17 -8.0960 2.00000
18 -7.6851 2.00000
19 -7.6342 2.00000
20 -7.1571 2.00000
21 -6.9565 2.00000
22 -6.8190 2.00000
23 -6.2185 2.00366
24 -6.1898 2.00653
25 -5.9026 1.98772
26 0.1950 0.00000
27 0.3902 0.00000
28 0.4833 0.00000
29 0.6081 0.00000
30 0.7721 0.00000
31 1.3134 0.00000
32 1.4220 0.00000
33 1.5185 0.00000
34 1.5487 0.00000
35 1.7557 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3468 2.00000
2 -23.8185 2.00000
3 -23.8009 2.00000
4 -23.2498 2.00000
5 -14.2935 2.00000
6 -13.1019 2.00000
7 -13.0014 2.00000
8 -11.0549 2.00000
9 -10.3322 2.00000
10 -9.7315 2.00000
11 -9.5353 2.00000
12 -9.2548 2.00000
13 -9.1712 2.00000
14 -8.9323 2.00000
15 -8.7444 2.00000
16 -8.4935 2.00000
17 -8.0966 2.00000
18 -7.6858 2.00000
19 -7.6353 2.00000
20 -7.1582 2.00000
21 -6.9574 2.00000
22 -6.8202 2.00000
23 -6.2166 2.00381
24 -6.1889 2.00665
25 -5.9093 2.00309
26 0.3130 0.00000
27 0.3711 0.00000
28 0.5698 0.00000
29 0.6595 0.00000
30 0.7494 0.00000
31 0.9704 0.00000
32 1.3817 0.00000
33 1.5003 0.00000
34 1.6785 0.00000
35 1.7244 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3468 2.00000
2 -23.8186 2.00000
3 -23.8009 2.00000
4 -23.2498 2.00000
5 -14.2928 2.00000
6 -13.1036 2.00000
7 -13.0017 2.00000
8 -11.0534 2.00000
9 -10.3078 2.00000
10 -9.7220 2.00000
11 -9.5882 2.00000
12 -9.3138 2.00000
13 -9.1660 2.00000
14 -8.9073 2.00000
15 -8.6598 2.00000
16 -8.4941 2.00000
17 -8.1322 2.00000
18 -7.6782 2.00000
19 -7.6347 2.00000
20 -7.1596 2.00000
21 -6.9517 2.00000
22 -6.8343 2.00000
23 -6.2245 2.00322
24 -6.1919 2.00627
25 -5.8973 1.97442
26 0.2717 0.00000
27 0.4566 0.00000
28 0.5042 0.00000
29 0.6448 0.00000
30 0.9204 0.00000
31 1.1515 0.00000
32 1.2640 0.00000
33 1.4807 0.00000
34 1.5700 0.00000
35 1.7133 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3468 2.00000
2 -23.8185 2.00000
3 -23.8009 2.00000
4 -23.2498 2.00000
5 -14.2936 2.00000
6 -13.1017 2.00000
7 -13.0015 2.00000
8 -11.0548 2.00000
9 -10.3337 2.00000
10 -9.7302 2.00000
11 -9.5355 2.00000
12 -9.2548 2.00000
13 -9.1709 2.00000
14 -8.9326 2.00000
15 -8.7446 2.00000
16 -8.4924 2.00000
17 -8.0971 2.00000
18 -7.6857 2.00000
19 -7.6352 2.00000
20 -7.1584 2.00000
21 -6.9558 2.00000
22 -6.8199 2.00000
23 -6.2190 2.00362
24 -6.1917 2.00630
25 -5.9045 1.99232
26 0.2814 0.00000
27 0.4347 0.00000
28 0.5378 0.00000
29 0.6299 0.00000
30 0.7472 0.00000
31 0.8939 0.00000
32 1.3169 0.00000
33 1.6069 0.00000
34 1.6532 0.00000
35 1.7827 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3468 2.00000
2 -23.8185 2.00000
3 -23.8008 2.00000
4 -23.2498 2.00000
5 -14.2928 2.00000
6 -13.1038 2.00000
7 -13.0017 2.00000
8 -11.0534 2.00000
9 -10.3060 2.00000
10 -9.7231 2.00000
11 -9.5882 2.00000
12 -9.3139 2.00000
13 -9.1667 2.00000
14 -8.9072 2.00000
15 -8.6593 2.00000
16 -8.4941 2.00000
17 -8.1322 2.00000
18 -7.6783 2.00000
19 -7.6349 2.00000
20 -7.1597 2.00000
21 -6.9521 2.00000
22 -6.8342 2.00000
23 -6.2229 2.00333
24 -6.1894 2.00659
25 -5.9034 1.98960
26 0.3444 0.00000
27 0.5384 0.00000
28 0.5597 0.00000
29 0.6839 0.00000
30 0.9045 0.00000
31 1.0319 0.00000
32 1.2748 0.00000
33 1.4261 0.00000
34 1.4724 0.00000
35 1.5819 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3467 2.00000
2 -23.8186 2.00000
3 -23.8009 2.00000
4 -23.2497 2.00000
5 -14.2928 2.00000
6 -13.1036 2.00000
7 -13.0016 2.00000
8 -11.0535 2.00000
9 -10.3075 2.00000
10 -9.7221 2.00000
11 -9.5881 2.00000
12 -9.3139 2.00000
13 -9.1665 2.00000
14 -8.9075 2.00000
15 -8.6597 2.00000
16 -8.4931 2.00000
17 -8.1328 2.00000
18 -7.6782 2.00000
19 -7.6347 2.00000
20 -7.1597 2.00000
21 -6.9505 2.00000
22 -6.8341 2.00000
23 -6.2244 2.00323
24 -6.1928 2.00616
25 -5.8984 1.97729
26 0.3633 0.00000
27 0.3968 0.00000
28 0.5797 0.00000
29 0.7107 0.00000
30 0.9254 0.00000
31 1.0116 0.00000
32 1.2568 0.00000
33 1.3979 0.00000
34 1.5332 0.00000
35 1.7349 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3467 2.00000
2 -23.8184 2.00000
3 -23.8010 2.00000
4 -23.2499 2.00000
5 -14.2936 2.00000
6 -13.1018 2.00000
7 -13.0014 2.00000
8 -11.0549 2.00000
9 -10.3319 2.00000
10 -9.7314 2.00000
11 -9.5352 2.00000
12 -9.2549 2.00000
13 -9.1717 2.00000
14 -8.9325 2.00000
15 -8.7443 2.00000
16 -8.4924 2.00000
17 -8.0971 2.00000
18 -7.6857 2.00000
19 -7.6355 2.00000
20 -7.1587 2.00000
21 -6.9562 2.00000
22 -6.8198 2.00000
23 -6.2162 2.00384
24 -6.1899 2.00652
25 -5.9104 2.00540
26 0.2937 0.00000
27 0.4308 0.00000
28 0.5614 0.00000
29 0.6967 0.00000
30 0.8615 0.00000
31 1.0567 0.00000
32 1.2242 0.00000
33 1.3718 0.00000
34 1.5792 0.00000
35 1.7550 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3463 2.00000
2 -23.8181 2.00000
3 -23.8006 2.00000
4 -23.2494 2.00000
5 -14.2927 2.00000
6 -13.1036 2.00000
7 -13.0014 2.00000
8 -11.0530 2.00000
9 -10.3056 2.00000
10 -9.7228 2.00000
11 -9.5878 2.00000
12 -9.3135 2.00000
13 -9.1669 2.00000
14 -8.9068 2.00000
15 -8.6591 2.00000
16 -8.4927 2.00000
17 -8.1324 2.00000
18 -7.6776 2.00000
19 -7.6343 2.00000
20 -7.1594 2.00000
21 -6.9506 2.00000
22 -6.8333 2.00000
23 -6.2222 2.00338
24 -6.1899 2.00652
25 -5.9038 1.99055
26 0.3662 0.00000
27 0.4864 0.00000
28 0.5822 0.00000
29 0.7082 0.00000
30 1.0030 0.00000
31 1.2107 0.00000
32 1.2215 0.00000
33 1.3611 0.00000
34 1.5349 0.00000
35 1.6066 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.040 -0.021 0.004 0.051 0.026 -0.004
-16.766 20.573 0.051 0.027 -0.005 -0.065 -0.034 0.006
-0.040 0.051 -10.252 0.012 -0.039 12.664 -0.017 0.052
-0.021 0.027 0.012 -10.255 0.063 -0.017 12.668 -0.084
0.004 -0.005 -0.039 0.063 -10.350 0.052 -0.084 12.796
0.051 -0.065 12.664 -0.017 0.052 -15.563 0.022 -0.070
0.026 -0.034 -0.017 12.668 -0.084 0.022 -15.569 0.112
-0.004 0.006 0.052 -0.084 12.796 -0.070 0.112 -15.741
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.142 0.072 -0.014 0.058 0.029 -0.006
0.577 0.141 0.131 0.067 -0.011 0.026 0.013 -0.002
0.142 0.131 2.268 -0.028 0.076 0.280 -0.018 0.053
0.072 0.067 -0.028 2.295 -0.122 -0.018 0.288 -0.085
-0.014 -0.011 0.076 -0.122 2.470 0.053 -0.085 0.415
0.058 0.026 0.280 -0.018 0.053 0.039 -0.005 0.015
0.029 0.013 -0.018 0.288 -0.085 -0.005 0.042 -0.024
-0.006 -0.002 0.053 -0.085 0.415 0.015 -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 98.99679 1230.87133 -232.56950 -51.93594 -50.92525 -733.85915
Hartree 805.50738 1684.29544 574.77771 -44.37461 -34.75596 -475.06736
E(xc) -204.75578 -204.18869 -204.90945 -0.01341 -0.10429 -0.66665
Local -1484.11061 -3475.47707 -928.38801 97.60191 82.06800 1183.56608
n-local 14.98907 14.68526 15.25262 -0.04731 0.34221 0.71954
augment 7.64369 6.97491 7.86802 -0.02873 0.05211 0.78671
Kinetic 751.90061 733.81445 757.68486 -1.83402 3.41818 24.58252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2957899 -1.4913138 -2.7507055 -0.6321096 0.0949894 0.0616923
in kB -3.6782625 -2.3893492 -4.4071179 -1.0127516 0.1521898 0.0988420
external PRESSURE = -3.4915765 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.190E+03 0.653E+02 0.371E+02 -.206E+03 -.738E+02 -.134E+01 0.165E+02 0.848E+01 0.507E-04 0.192E-03 0.238E-03
-.125E+03 -.446E+02 0.167E+03 0.128E+03 0.461E+02 -.186E+03 -.322E+01 -.161E+01 0.189E+02 0.195E-03 0.271E-03 -.583E-03
0.731E+02 0.648E+02 -.195E+03 -.687E+02 -.712E+02 0.215E+03 -.441E+01 0.641E+01 -.197E+02 -.219E-04 -.115E-03 0.738E-03
0.926E+02 -.152E+03 0.108E+02 -.105E+03 0.160E+03 -.186E+02 0.122E+02 -.851E+01 0.778E+01 -.158E-03 0.316E-03 -.437E-04
0.118E+03 0.142E+03 -.123E+02 -.121E+03 -.144E+03 0.120E+02 0.257E+01 0.196E+01 0.367E+00 -.863E-03 0.433E-03 0.102E-02
-.169E+03 0.799E+02 0.384E+02 0.172E+03 -.805E+02 -.382E+02 -.340E+01 0.535E+00 -.148E+00 0.672E-03 0.957E-03 -.400E-03
0.108E+03 -.887E+02 -.136E+03 -.109E+03 0.901E+02 0.138E+03 0.174E+01 -.143E+01 -.235E+01 0.264E-03 -.387E-03 -.120E-03
-.753E+02 -.157E+03 0.572E+02 0.775E+02 0.160E+03 -.581E+02 -.223E+01 -.271E+01 0.847E+00 -.161E-03 -.365E-03 0.244E-04
0.110E+02 0.420E+02 -.284E+02 -.110E+02 -.447E+02 0.302E+02 0.783E-01 0.265E+01 -.185E+01 -.630E-04 -.622E-04 0.914E-04
0.460E+02 0.142E+02 0.276E+02 -.485E+02 -.141E+02 -.297E+02 0.246E+01 -.149E+00 0.201E+01 -.991E-04 0.622E-05 0.213E-04
-.310E+02 0.250E+02 0.392E+02 0.323E+02 -.265E+02 -.418E+02 -.130E+01 0.140E+01 0.262E+01 0.705E-04 0.368E-05 -.990E-04
-.456E+02 0.757E+01 -.295E+02 0.476E+02 -.747E+01 0.320E+02 -.202E+01 -.161E+00 -.243E+01 0.866E-04 0.501E-04 0.593E-04
0.512E+02 -.153E+02 -.103E+02 -.543E+02 0.159E+02 0.100E+02 0.313E+01 -.549E+00 0.207E+00 -.322E-04 -.966E-05 0.467E-04
-.615E+01 -.237E+02 -.489E+02 0.740E+01 0.249E+02 0.516E+02 -.122E+01 -.121E+01 -.270E+01 0.187E-04 0.134E-04 0.539E-04
0.198E+01 -.209E+02 0.256E+02 0.649E-01 0.236E+02 -.295E+02 -.206E+01 -.256E+01 0.390E+01 0.234E-04 -.613E-05 0.390E-04
0.137E+01 -.320E+02 0.433E+02 -.214E+01 0.337E+02 -.459E+02 0.686E+00 -.170E+01 0.269E+01 0.145E-04 0.289E-04 -.477E-04
-.395E+02 -.333E+02 -.189E+02 0.418E+02 0.348E+02 0.208E+02 -.221E+01 -.149E+01 -.176E+01 -.103E-04 0.126E-04 0.158E-04
0.226E+02 -.809E+01 -.867E+01 -.248E+02 0.555E+01 0.126E+02 0.211E+01 0.259E+01 -.388E+01 0.411E-04 0.157E-05 0.348E-04
-----------------------------------------------------------------------------------------------
-.155E+01 -.999E+01 -.130E+02 -.117E-12 0.533E-14 0.764E-13 0.154E+01 0.998E+01 0.130E+02 0.264E-04 0.134E-02 0.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70998 2.20695 4.89906 0.137270 -0.051270 -0.088599
5.63440 4.59612 4.02326 0.046799 -0.026824 -0.094243
3.27104 3.50978 6.77662 0.000290 0.009477 0.070446
3.71499 5.81313 5.45010 -0.055684 0.074239 -0.022266
3.32454 2.20550 5.77188 -0.087765 0.041323 0.088244
6.03635 3.06660 4.45053 0.021578 -0.061454 0.014825
2.99455 5.13122 6.75947 0.001865 -0.025015 -0.003189
5.06246 6.04230 4.53600 -0.021043 -0.022899 -0.017417
3.28863 0.98826 6.61753 0.013685 -0.034509 0.003180
2.17426 2.27588 4.83340 -0.048341 -0.045376 -0.056967
6.63043 2.41925 3.25765 0.006037 -0.069789 -0.005426
6.98499 3.13813 5.59388 0.053586 -0.062706 0.049208
1.53337 5.38926 6.66024 0.001765 0.017395 -0.033416
3.56529 5.69519 8.01062 0.026781 0.000672 0.002712
3.32603 8.53798 4.21294 -0.015233 0.160465 -0.068310
4.74103 6.81750 3.31716 -0.084769 -0.000568 -0.003842
6.08765 6.73039 5.35755 0.094761 0.049674 0.091521
3.02089 8.16173 4.78269 -0.091583 0.047164 0.073536
-----------------------------------------------------------------------------------
total drift: -0.009895 -0.011072 0.011600
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2916160795 eV
energy without entropy= -91.3066166460 energy(sigma->0) = -91.29661627
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.978 0.005 4.218
2 1.236 2.979 0.005 4.220
3 1.238 2.970 0.005 4.213
4 1.234 2.978 0.005 4.217
5 0.673 0.960 0.308 1.941
6 0.672 0.961 0.309 1.943
7 0.673 0.957 0.306 1.936
8 0.674 0.962 0.309 1.944
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.154
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.25 26.18
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 158.361
User time (sec): 157.505
System time (sec): 0.856
Elapsed time (sec): 158.552
Maximum memory used (kb): 888308.
Average memory used (kb): N/A
Minor page faults: 173709
Major page faults: 0
Voluntary context switches: 2504