./iterations/neb0_image06_iter146_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 03:17:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.473 0.232 0.483- 6 1.64 5 1.64
2 0.577 0.477 0.436- 6 1.60 8 1.63
3 0.308 0.352 0.666- 7 1.64 5 1.65
4 0.332 0.569 0.511- 7 1.68 8 1.69
5 0.332 0.222 0.568- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.607 0.320 0.450- 12 1.47 11 1.47 2 1.60 1 1.64
7 0.283 0.514 0.661- 14 1.49 13 1.51 3 1.64 4 1.68
8 0.483 0.610 0.448- 16 1.49 17 1.52 2 1.63 4 1.69
9 0.333 0.107 0.662- 5 1.49
10 0.222 0.216 0.469- 5 1.49
11 0.661 0.275 0.321- 6 1.47
12 0.704 0.307 0.559- 6 1.47
13 0.138 0.537 0.697- 7 1.51
14 0.371 0.588 0.756- 7 1.49
15 0.395 0.814 0.500-
16 0.475 0.663 0.309- 8 1.49
17 0.585 0.697 0.520- 8 1.52
18 0.332 0.772 0.514-
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)
0.472570360 0.232078770 0.482929340
0.576697670 0.477280340 0.436454590
0.308146400 0.352188690 0.665901830
0.331689140 0.569270980 0.510635270
0.332338650 0.222007340 0.568016220
0.607008840 0.320300930 0.450000310
0.282576810 0.513661720 0.661477520
0.483458540 0.610240570 0.447508800
0.332977960 0.106689760 0.662409770
0.221642740 0.215717350 0.468725830
0.661030590 0.274791270 0.321469420
0.703737550 0.307448220 0.559460760
0.138156730 0.537072990 0.697256290
0.370845590 0.588118130 0.755765000
0.395435830 0.814214860 0.500223660
0.474760160 0.662796530 0.308610600
0.584776200 0.696754090 0.520296290
0.332236230 0.771885290 0.513916490
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)
0.47257036 0.23207877 0.48292934
0.57669767 0.47728034 0.43645459
0.30814640 0.35218869 0.66590183
0.33168914 0.56927098 0.51063527
0.33233865 0.22200734 0.56801622
0.60700884 0.32030093 0.45000031
0.28257681 0.51366172 0.66147752
0.48345854 0.61024057 0.44750880
0.33297796 0.10668976 0.66240977
0.22164274 0.21571735 0.46872583
0.66103059 0.27479127 0.32146942
0.70373755 0.30744822 0.55946076
0.13815673 0.53707299 0.69725629
0.37084559 0.58811813 0.75576500
0.39543583 0.81421486 0.50022366
0.47476016 0.66279653 0.30861060
0.58477620 0.69675409 0.52029629
0.33223623 0.77188529 0.51391649
position of ions in cartesian coordinates (Angst):
4.72570360 2.32078770 4.82929340
5.76697670 4.77280340 4.36454590
3.08146400 3.52188690 6.65901830
3.31689140 5.69270980 5.10635270
3.32338650 2.22007340 5.68016220
6.07008840 3.20300930 4.50000310
2.82576810 5.13661720 6.61477520
4.83458540 6.10240570 4.47508800
3.32977960 1.06689760 6.62409770
2.21642740 2.15717350 4.68725830
6.61030590 2.74791270 3.21469420
7.03737550 3.07448220 5.59460760
1.38156730 5.37072990 6.97256290
3.70845590 5.88118130 7.55765000
3.95435830 8.14214860 5.00223660
4.74760160 6.62796530 3.08610600
5.84776200 6.96754090 5.20296290
3.32236230 7.71885290 5.13916490
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 4064 (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 : 640
total energy-change (2. order) : 0.3718389E+03 (-0.1435044E+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 = 1139.51691968
-Hartree energ DENC = -2929.66934477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51629992
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01807422
eigenvalues EBANDS = -271.23174526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.83887334 eV
energy without entropy = 371.85694756 energy(sigma->0) = 371.84489808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3681003E+03 (-0.3562073E+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 = 1139.51691968
-Hartree energ DENC = -2929.66934477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51629992
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00651697
eigenvalues EBANDS = -639.35665665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.73855314 eV
energy without entropy = 3.73203617 energy(sigma->0) = 3.73638082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9965780E+02 (-0.9931644E+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 = 1139.51691968
-Hartree energ DENC = -2929.66934477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51629992
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01771511
eigenvalues EBANDS = -739.02565021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.91924227 eV
energy without entropy = -95.93695738 energy(sigma->0) = -95.92514731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4442144E+01 (-0.4429773E+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 = 1139.51691968
-Hartree energ DENC = -2929.66934477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51629992
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02378042
eigenvalues EBANDS = -743.47385956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36138631 eV
energy without entropy = -100.38516673 energy(sigma->0) = -100.36931312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8754522E-01 (-0.8750285E-01)
number of electron 50.0000027 magnetization
augmentation part 2.6920793 magnetization
Broyden mixing:
rms(total) = 0.22644E+01 rms(broyden)= 0.22635E+01
rms(prec ) = 0.27640E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -2929.66934477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51629992
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02345711
eigenvalues EBANDS = -743.56108147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.44893154 eV
energy without entropy = -100.47238865 energy(sigma->0) = -100.45675057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8561552E+01 (-0.3048647E+01)
number of electron 50.0000021 magnetization
augmentation part 2.1259075 magnetization
Broyden mixing:
rms(total) = 0.11891E+01 rms(broyden)= 0.11887E+01
rms(prec ) = 0.13196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
1.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -3030.98035913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.23656007
PAW double counting = 3153.81477098 -3092.18781658
entropy T*S EENTRO = 0.01654397
eigenvalues EBANDS = -638.93914987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.88737969 eV
energy without entropy = -91.90392366 energy(sigma->0) = -91.89289434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8358334E+00 (-0.1714089E+00)
number of electron 50.0000022 magnetization
augmentation part 2.0366254 magnetization
Broyden mixing:
rms(total) = 0.48142E+00 rms(broyden)= 0.48135E+00
rms(prec ) = 0.58622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
1.1165 1.4259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -3057.59257086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.35653428
PAW double counting = 4872.89523015 -4811.39164988
entropy T*S EENTRO = 0.01320216
eigenvalues EBANDS = -613.48436299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05154627 eV
energy without entropy = -91.06474843 energy(sigma->0) = -91.05594699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3770987E+00 (-0.5552333E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0580419 magnetization
Broyden mixing:
rms(total) = 0.16773E+00 rms(broyden)= 0.16772E+00
rms(prec ) = 0.22797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.1783 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -3073.06780081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.60165041
PAW double counting = 5624.30178210 -5562.79971587
entropy T*S EENTRO = 0.01205542
eigenvalues EBANDS = -598.87448971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67444758 eV
energy without entropy = -90.68650300 energy(sigma->0) = -90.67846606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8755990E-01 (-0.1286549E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0594177 magnetization
Broyden mixing:
rms(total) = 0.42781E-01 rms(broyden)= 0.42758E-01
rms(prec ) = 0.86606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
2.3860 1.0944 1.0944 1.5160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -3089.24680285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60583474
PAW double counting = 5920.67671153 -5859.23037054
entropy T*S EENTRO = 0.01184058
eigenvalues EBANDS = -583.55617201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58688769 eV
energy without entropy = -90.59872826 energy(sigma->0) = -90.59083454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9687608E-02 (-0.3323935E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0513372 magnetization
Broyden mixing:
rms(total) = 0.27943E-01 rms(broyden)= 0.27933E-01
rms(prec ) = 0.53902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6479
2.5006 2.5006 0.9476 1.1454 1.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -3097.95530574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95283929
PAW double counting = 5942.98050641 -5881.54496321
entropy T*S EENTRO = 0.01180146
eigenvalues EBANDS = -575.17414916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57720008 eV
energy without entropy = -90.58900154 energy(sigma->0) = -90.58113390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3952990E-02 (-0.8758982E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0564006 magnetization
Broyden mixing:
rms(total) = 0.14314E-01 rms(broyden)= 0.14308E-01
rms(prec ) = 0.29944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5731
2.6094 2.2317 0.9729 1.3050 1.1596 1.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -3100.92334674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93231967
PAW double counting = 5864.65383770 -5803.17859811
entropy T*S EENTRO = 0.01177823
eigenvalues EBANDS = -572.22921469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58115307 eV
energy without entropy = -90.59293130 energy(sigma->0) = -90.58507914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2421277E-02 (-0.1692895E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0551402 magnetization
Broyden mixing:
rms(total) = 0.83716E-02 rms(broyden)= 0.83704E-02
rms(prec ) = 0.19939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7210
3.3757 2.4433 2.0376 1.1288 1.1288 0.9663 0.9663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -3103.08919033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00916139
PAW double counting = 5883.34487785 -5821.87018925
entropy T*S EENTRO = 0.01175947
eigenvalues EBANDS = -570.14206436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58357434 eV
energy without entropy = -90.59533381 energy(sigma->0) = -90.58749417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.4124282E-02 (-0.1774510E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0553690 magnetization
Broyden mixing:
rms(total) = 0.65045E-02 rms(broyden)= 0.65023E-02
rms(prec ) = 0.11489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6948
3.4562 2.5093 2.1277 0.9296 1.1130 1.1130 1.1548 1.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -3105.07962102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02783391
PAW double counting = 5877.14698168 -5815.66365674
entropy T*S EENTRO = 0.01174979
eigenvalues EBANDS = -568.18305713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58769863 eV
energy without entropy = -90.59944841 energy(sigma->0) = -90.59161522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.3071667E-02 (-0.9674681E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0546073 magnetization
Broyden mixing:
rms(total) = 0.38520E-02 rms(broyden)= 0.38486E-02
rms(prec ) = 0.70432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8284
5.0526 2.6321 2.2981 1.1076 1.1076 1.2308 1.0815 1.0815 0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -3105.75002330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03640718
PAW double counting = 5880.88241897 -5819.40243186
entropy T*S EENTRO = 0.01175974
eigenvalues EBANDS = -567.52097191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59077029 eV
energy without entropy = -90.60253003 energy(sigma->0) = -90.59469021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1893141E-02 (-0.3100677E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0541007 magnetization
Broyden mixing:
rms(total) = 0.39200E-02 rms(broyden)= 0.39193E-02
rms(prec ) = 0.57060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8366
5.6202 2.7100 2.3192 1.6891 1.0997 1.0997 0.9291 0.9291 0.9849 0.9849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -3106.12299210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04058128
PAW double counting = 5884.21390549 -5822.73496144
entropy T*S EENTRO = 0.01176081
eigenvalues EBANDS = -567.15302835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59266343 eV
energy without entropy = -90.60442424 energy(sigma->0) = -90.59658370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1297317E-02 (-0.3546539E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0542010 magnetization
Broyden mixing:
rms(total) = 0.20896E-02 rms(broyden)= 0.20874E-02
rms(prec ) = 0.32035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9630
6.6317 3.0619 2.5695 1.9207 1.2431 1.1607 1.1607 0.9538 0.8914 0.9998
0.9998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -3106.12587708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03522351
PAW double counting = 5882.57738656 -5821.09787447
entropy T*S EENTRO = 0.01175897
eigenvalues EBANDS = -567.14664911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59396075 eV
energy without entropy = -90.60571972 energy(sigma->0) = -90.59788041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9200292E-03 (-0.1603798E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0549094 magnetization
Broyden mixing:
rms(total) = 0.15199E-02 rms(broyden)= 0.15188E-02
rms(prec ) = 0.19867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9498
6.9619 3.3212 2.4389 2.1567 1.3331 1.1507 1.1507 1.0491 1.0491 0.9034
0.9416 0.9416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -3106.03230411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02779875
PAW double counting = 5881.26333597 -5819.78242885
entropy T*S EENTRO = 0.01176133
eigenvalues EBANDS = -567.23511475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59488078 eV
energy without entropy = -90.60664211 energy(sigma->0) = -90.59880122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2249503E-03 (-0.2177410E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0548334 magnetization
Broyden mixing:
rms(total) = 0.92219E-03 rms(broyden)= 0.92209E-03
rms(prec ) = 0.12260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0362
7.4113 3.9448 2.6760 2.4269 1.6547 0.9969 0.9969 1.1848 1.1848 1.0889
1.0889 0.9247 0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -3106.03309310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02756717
PAW double counting = 5881.15921928 -5819.67861243
entropy T*S EENTRO = 0.01176190
eigenvalues EBANDS = -567.23401943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59510573 eV
energy without entropy = -90.60686763 energy(sigma->0) = -90.59902637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1773994E-03 (-0.3299731E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0545007 magnetization
Broyden mixing:
rms(total) = 0.37092E-03 rms(broyden)= 0.37020E-03
rms(prec ) = 0.52163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9807
7.4783 4.2753 2.6235 2.4343 1.7549 1.0066 1.0066 1.1608 1.1608 1.0959
1.0959 0.9206 0.8578 0.8578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -3106.04759349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02880237
PAW double counting = 5882.12667719 -5820.64643575
entropy T*S EENTRO = 0.01176309
eigenvalues EBANDS = -567.22056742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59528313 eV
energy without entropy = -90.60704622 energy(sigma->0) = -90.59920416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2194102E-04 (-0.2721626E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0545564 magnetization
Broyden mixing:
rms(total) = 0.18957E-03 rms(broyden)= 0.18950E-03
rms(prec ) = 0.27957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0169
7.7600 4.4520 2.6209 2.6209 2.0131 1.0073 1.0073 1.2329 1.2329 1.2675
1.1682 1.1682 0.9434 0.8799 0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -3106.02872160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02791855
PAW double counting = 5881.89368295 -5820.41320019
entropy T*S EENTRO = 0.01176291
eigenvalues EBANDS = -567.23881857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59530507 eV
energy without entropy = -90.60706798 energy(sigma->0) = -90.59922604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.3447256E-04 (-0.5355568E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0546563 magnetization
Broyden mixing:
rms(total) = 0.20757E-03 rms(broyden)= 0.20744E-03
rms(prec ) = 0.27161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0216
7.9275 4.8857 2.8973 2.6884 2.1723 1.7378 1.0347 1.0347 1.0904 1.0904
0.9205 0.8719 0.9954 0.9954 1.0017 1.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -3106.01704738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02755253
PAW double counting = 5881.56367591 -5820.08306543
entropy T*S EENTRO = 0.01176271
eigenvalues EBANDS = -567.25028876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59533954 eV
energy without entropy = -90.60710225 energy(sigma->0) = -90.59926045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.5169168E-05 (-0.8663662E-07)
number of electron 50.0000023 magnetization
augmentation part 2.0546563 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.51691968
-Hartree energ DENC = -3106.02861995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02810802
PAW double counting = 5881.72345043 -5820.24298756
entropy T*S EENTRO = 0.01176276
eigenvalues EBANDS = -567.23912930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59534471 eV
energy without entropy = -90.60710748 energy(sigma->0) = -90.59926563
--------------------------------------------------------------------------------------------------------
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 -79.7101 2 -79.6121 3 -79.7869 4 -79.7342 5 -93.1710
6 -92.9031 7 -93.3446 8 -93.2265 9 -39.6882 10 -39.6506
11 -39.5849 12 -39.5540 13 -39.9320 14 -39.7594 15 -40.7339
16 -39.6325 17 -39.4217 18 -40.9201
E-fermi : -5.5527 XC(G=0): -2.5617 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3480 2.00000
2 -23.8685 2.00000
3 -23.7408 2.00000
4 -23.2496 2.00000
5 -14.2626 2.00000
6 -13.2027 2.00000
7 -12.9246 2.00000
8 -11.1589 2.00000
9 -10.7956 2.00000
10 -9.7486 2.00000
11 -9.6308 2.00000
12 -9.3251 2.00000
13 -9.2681 2.00000
14 -8.8157 2.00000
15 -8.6963 2.00000
16 -8.3944 2.00000
17 -8.0642 2.00000
18 -7.6208 2.00000
19 -7.5326 2.00000
20 -7.2151 2.00000
21 -7.0267 2.00000
22 -6.6002 2.00000
23 -6.2703 2.00000
24 -6.1262 2.00038
25 -5.7187 1.99465
26 0.1034 0.00000
27 0.1396 0.00000
28 0.3295 0.00000
29 0.6325 0.00000
30 0.8995 0.00000
31 1.2815 0.00000
32 1.4263 0.00000
33 1.4830 0.00000
34 1.6503 0.00000
35 1.6909 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3484 2.00000
2 -23.8690 2.00000
3 -23.7414 2.00000
4 -23.2501 2.00000
5 -14.2628 2.00000
6 -13.2030 2.00000
7 -12.9250 2.00000
8 -11.1594 2.00000
9 -10.7956 2.00000
10 -9.7470 2.00000
11 -9.6320 2.00000
12 -9.3280 2.00000
13 -9.2686 2.00000
14 -8.8159 2.00000
15 -8.6958 2.00000
16 -8.3946 2.00000
17 -8.0649 2.00000
18 -7.6216 2.00000
19 -7.5341 2.00000
20 -7.2156 2.00000
21 -7.0282 2.00000
22 -6.6014 2.00000
23 -6.2692 2.00000
24 -6.1284 2.00036
25 -5.7211 2.00000
26 0.0930 0.00000
27 0.2927 0.00000
28 0.3761 0.00000
29 0.6856 0.00000
30 0.8269 0.00000
31 1.0837 0.00000
32 1.3116 0.00000
33 1.5356 0.00000
34 1.5938 0.00000
35 1.7417 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3485 2.00000
2 -23.8690 2.00000
3 -23.7413 2.00000
4 -23.2501 2.00000
5 -14.2612 2.00000
6 -13.2044 2.00000
7 -12.9294 2.00000
8 -11.1495 2.00000
9 -10.7801 2.00000
10 -9.8004 2.00000
11 -9.6281 2.00000
12 -9.3295 2.00000
13 -9.2764 2.00000
14 -8.8041 2.00000
15 -8.6842 2.00000
16 -8.3471 2.00000
17 -8.0927 2.00000
18 -7.6183 2.00000
19 -7.5323 2.00000
20 -7.2033 2.00000
21 -7.0252 2.00000
22 -6.6308 2.00000
23 -6.2701 2.00000
24 -6.1277 2.00037
25 -5.7205 1.99869
26 0.1636 0.00000
27 0.2969 0.00000
28 0.3443 0.00000
29 0.5559 0.00000
30 0.9253 0.00000
31 1.1809 0.00000
32 1.3151 0.00000
33 1.5935 0.00000
34 1.6449 0.00000
35 1.7123 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3484 2.00000
2 -23.8691 2.00000
3 -23.7413 2.00000
4 -23.2501 2.00000
5 -14.2628 2.00000
6 -13.2030 2.00000
7 -12.9249 2.00000
8 -11.1593 2.00000
9 -10.7960 2.00000
10 -9.7488 2.00000
11 -9.6316 2.00000
12 -9.3257 2.00000
13 -9.2686 2.00000
14 -8.8157 2.00000
15 -8.6968 2.00000
16 -8.3950 2.00000
17 -8.0650 2.00000
18 -7.6216 2.00000
19 -7.5333 2.00000
20 -7.2159 2.00000
21 -7.0264 2.00000
22 -6.6013 2.00000
23 -6.2721 2.00000
24 -6.1266 2.00038
25 -5.7199 1.99749
26 0.0737 0.00000
27 0.2310 0.00000
28 0.5112 0.00000
29 0.6033 0.00000
30 0.7934 0.00000
31 0.9383 0.00000
32 1.3115 0.00000
33 1.5757 0.00000
34 1.7844 0.00000
35 1.8757 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3484 2.00000
2 -23.8690 2.00000
3 -23.7412 2.00000
4 -23.2501 2.00000
5 -14.2612 2.00000
6 -13.2043 2.00000
7 -12.9295 2.00000
8 -11.1494 2.00000
9 -10.7795 2.00000
10 -9.7983 2.00000
11 -9.6287 2.00000
12 -9.3317 2.00000
13 -9.2766 2.00000
14 -8.8037 2.00000
15 -8.6834 2.00000
16 -8.3465 2.00000
17 -8.0930 2.00000
18 -7.6183 2.00000
19 -7.5330 2.00000
20 -7.2030 2.00000
21 -7.0262 2.00000
22 -6.6309 2.00000
23 -6.2682 2.00001
24 -6.1294 2.00035
25 -5.7222 2.00251
26 0.1618 0.00000
27 0.3922 0.00000
28 0.5059 0.00000
29 0.6007 0.00000
30 0.9169 0.00000
31 0.9981 0.00000
32 1.2972 0.00000
33 1.3882 0.00000
34 1.5706 0.00000
35 1.6337 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3484 2.00000
2 -23.8690 2.00000
3 -23.7413 2.00000
4 -23.2500 2.00000
5 -14.2612 2.00000
6 -13.2043 2.00000
7 -12.9293 2.00000
8 -11.1495 2.00000
9 -10.7800 2.00000
10 -9.8002 2.00000
11 -9.6283 2.00000
12 -9.3294 2.00000
13 -9.2766 2.00000
14 -8.8036 2.00000
15 -8.6842 2.00000
16 -8.3471 2.00000
17 -8.0929 2.00000
18 -7.6182 2.00000
19 -7.5325 2.00000
20 -7.2032 2.00000
21 -7.0244 2.00000
22 -6.6310 2.00000
23 -6.2710 2.00000
24 -6.1273 2.00037
25 -5.7212 2.00023
26 0.1236 0.00000
27 0.3201 0.00000
28 0.4925 0.00000
29 0.6392 0.00000
30 0.8985 0.00000
31 1.1067 0.00000
32 1.2349 0.00000
33 1.4072 0.00000
34 1.6422 0.00000
35 1.6585 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3484 2.00000
2 -23.8690 2.00000
3 -23.7413 2.00000
4 -23.2501 2.00000
5 -14.2629 2.00000
6 -13.2030 2.00000
7 -12.9251 2.00000
8 -11.1593 2.00000
9 -10.7954 2.00000
10 -9.7468 2.00000
11 -9.6322 2.00000
12 -9.3281 2.00000
13 -9.2689 2.00000
14 -8.8153 2.00000
15 -8.6956 2.00000
16 -8.3947 2.00000
17 -8.0651 2.00000
18 -7.6214 2.00000
19 -7.5342 2.00000
20 -7.2155 2.00000
21 -7.0276 2.00000
22 -6.6012 2.00000
23 -6.2700 2.00000
24 -6.1282 2.00036
25 -5.7215 2.00091
26 0.0643 0.00000
27 0.2803 0.00000
28 0.5332 0.00000
29 0.8199 0.00000
30 0.8855 0.00000
31 0.9683 0.00000
32 1.2176 0.00000
33 1.3598 0.00000
34 1.5051 0.00000
35 1.7275 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3480 2.00000
2 -23.8687 2.00000
3 -23.7409 2.00000
4 -23.2497 2.00000
5 -14.2611 2.00000
6 -13.2041 2.00000
7 -12.9293 2.00000
8 -11.1491 2.00000
9 -10.7791 2.00000
10 -9.7980 2.00000
11 -9.6286 2.00000
12 -9.3314 2.00000
13 -9.2765 2.00000
14 -8.8027 2.00000
15 -8.6830 2.00000
16 -8.3463 2.00000
17 -8.0927 2.00000
18 -7.6176 2.00000
19 -7.5324 2.00000
20 -7.2023 2.00000
21 -7.0250 2.00000
22 -6.6300 2.00000
23 -6.2685 2.00001
24 -6.1287 2.00036
25 -5.7222 2.00253
26 0.1178 0.00000
27 0.3775 0.00000
28 0.6203 0.00000
29 0.6965 0.00000
30 1.0093 0.00000
31 1.1017 0.00000
32 1.2058 0.00000
33 1.3447 0.00000
34 1.4938 0.00000
35 1.6300 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 -0.037 -0.026 0.003 0.046 0.033 -0.003
-16.766 20.573 0.047 0.033 -0.003 -0.059 -0.042 0.004
-0.037 0.047 -10.255 0.012 -0.045 12.669 -0.016 0.060
-0.026 0.033 0.012 -10.251 0.057 -0.016 12.663 -0.076
0.003 -0.003 -0.045 0.057 -10.352 0.060 -0.076 12.798
0.046 -0.059 12.669 -0.016 0.060 -15.570 0.021 -0.080
0.033 -0.042 -0.016 12.663 -0.076 0.021 -15.562 0.103
-0.003 0.004 0.060 -0.076 12.798 -0.080 0.103 -15.744
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.131 0.086 -0.009 0.053 0.035 -0.004
0.575 0.140 0.119 0.084 -0.010 0.024 0.016 -0.002
0.131 0.119 2.268 -0.029 0.090 0.282 -0.017 0.061
0.086 0.084 -0.029 2.281 -0.106 -0.017 0.281 -0.077
-0.009 -0.010 0.090 -0.106 2.474 0.061 -0.077 0.417
0.053 0.024 0.282 -0.017 0.061 0.039 -0.005 0.017
0.035 0.016 -0.017 0.281 -0.077 -0.005 0.040 -0.022
-0.004 -0.002 0.061 -0.077 0.417 0.017 -0.022 0.079
------------------------ 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 321.57964 1241.34141 -423.40629 -72.76200 -86.12242 -670.00706
Hartree 978.92476 1681.88730 445.23229 -52.53257 -64.22481 -438.74414
E(xc) -204.49096 -203.99988 -205.10170 -0.02979 -0.02468 -0.57450
Local -1873.54334 -3482.28808 -615.94063 125.13853 148.76723 1088.37201
n-local 15.54817 14.50448 15.10263 0.51888 -0.16391 -0.32935
augment 7.24241 7.01830 8.02453 -0.04923 0.03878 0.74513
Kinetic 741.50329 736.96667 765.14986 -3.27969 2.32346 22.52013
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7029847 2.9632443 -3.4062619 -2.9958799 0.5936465 1.9822192
in kB -9.1371928 4.7476428 -5.4574356 -4.7999308 0.9511270 3.1758667
external PRESSURE = -3.2823285 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
-----------------------------------------------------------------------------------------------
-.398E+02 0.189E+03 0.756E+02 0.408E+02 -.204E+03 -.862E+02 -.126E+01 0.149E+02 0.109E+02 0.164E-03 -.611E-03 -.193E-03
-.173E+03 -.662E+02 0.903E+02 0.186E+03 0.736E+02 -.952E+02 -.136E+02 -.735E+01 0.483E+01 -.289E-04 0.300E-03 -.102E-03
0.889E+02 0.708E+02 -.194E+03 -.888E+02 -.783E+02 0.214E+03 -.554E-01 0.755E+01 -.193E+02 -.262E-03 0.134E-03 0.105E-03
0.146E+03 -.113E+03 0.777E+02 -.164E+03 0.115E+03 -.938E+02 0.177E+02 -.219E+01 0.163E+02 0.713E-03 0.458E-03 0.474E-03
0.102E+03 0.153E+03 -.887E+01 -.105E+03 -.155E+03 0.879E+01 0.280E+01 0.211E+01 0.114E+00 0.497E-04 -.397E-03 -.150E-03
-.168E+03 0.866E+02 0.424E+02 0.171E+03 -.864E+02 -.428E+02 -.353E+01 -.817E+00 0.424E+00 0.952E-04 -.410E-03 -.637E-04
0.103E+03 -.957E+02 -.138E+03 -.102E+03 0.971E+02 0.141E+03 -.267E+00 -.105E+01 -.343E+01 -.215E-03 0.758E-04 0.944E-03
-.434E+02 -.158E+03 0.632E+02 0.493E+02 0.160E+03 -.665E+02 -.564E+01 -.131E+01 0.325E+01 0.620E-03 0.641E-03 -.296E-03
0.832E+01 0.416E+02 -.302E+02 -.822E+01 -.441E+02 0.321E+02 0.122E-01 0.243E+01 -.206E+01 -.377E-05 -.814E-04 -.142E-05
0.434E+02 0.191E+02 0.297E+02 -.458E+02 -.193E+02 -.319E+02 0.235E+01 0.122E+00 0.213E+01 -.581E-05 -.499E-04 -.117E-04
-.302E+02 0.208E+02 0.435E+02 0.316E+02 -.221E+02 -.467E+02 -.122E+01 0.988E+00 0.290E+01 0.355E-04 -.566E-04 -.500E-04
-.450E+02 0.127E+02 -.293E+02 0.475E+02 -.132E+02 0.321E+02 -.217E+01 0.239E+00 -.244E+01 0.316E-04 -.255E-04 0.404E-05
0.469E+02 -.147E+02 -.217E+02 -.495E+02 0.152E+02 0.221E+02 0.296E+01 -.441E+00 -.819E+00 -.297E-05 0.122E-04 0.978E-04
-.139E+02 -.281E+02 -.465E+02 0.157E+02 0.295E+02 0.487E+02 -.187E+01 -.161E+01 -.197E+01 -.163E-04 0.451E-04 0.829E-04
-.115E+02 -.372E+02 0.410E+01 0.148E+02 0.402E+02 -.473E+01 -.383E+01 -.278E+01 0.774E+00 0.361E-04 0.796E-04 -.853E-07
-.199E+01 -.273E+02 0.490E+02 0.143E+01 0.284E+02 -.519E+02 0.532E-01 -.111E+01 0.299E+01 0.677E-04 0.916E-04 -.257E-04
-.361E+02 -.372E+02 -.158E+02 0.374E+02 0.389E+02 0.174E+02 -.214E+01 -.161E+01 -.132E+01 -.522E-04 0.660E-04 -.515E-04
0.289E+02 -.263E+02 -.327E+01 -.326E+02 0.245E+02 0.398E+01 0.406E+01 0.257E+01 -.908E+00 0.890E-04 0.196E-03 0.144E-04
-----------------------------------------------------------------------------------------------
0.556E+01 -.106E+02 -.122E+02 0.355E-13 0.568E-13 0.107E-13 -.558E+01 0.106E+02 0.122E+02 0.132E-02 0.468E-03 0.778E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72570 2.32079 4.82929 -0.219088 -0.116833 0.206349
5.76698 4.77280 4.36455 -0.309284 0.085011 -0.139898
3.08146 3.52189 6.65902 0.079267 0.036786 0.152857
3.31689 5.69271 5.10635 0.468206 -0.240422 0.151511
3.32339 2.22007 5.68016 -0.085400 -0.084632 0.031511
6.07009 3.20301 4.50000 0.128678 -0.603676 0.009057
2.82577 5.13662 6.61478 0.324854 0.316372 -0.335351
4.83459 6.10241 4.47509 0.301377 0.253549 0.001974
3.32978 1.06690 6.62410 0.112598 -0.057065 -0.204577
2.21643 2.15717 4.68726 -0.007339 -0.080952 0.009218
6.61031 2.74791 3.21469 0.128307 -0.253645 -0.287378
7.03738 3.07448 5.59461 0.281305 -0.223296 0.324831
1.38157 5.37073 6.97256 0.282458 0.087200 -0.424995
3.70846 5.88118 7.55765 -0.034150 -0.195069 0.207407
3.95436 8.14215 5.00224 -0.574453 0.234007 0.147847
4.74760 6.62797 3.08611 -0.506347 0.038593 0.098350
5.84776 6.96754 5.20296 -0.818744 0.018967 0.244061
3.32236 7.71885 5.13916 0.447757 0.785105 -0.192773
-----------------------------------------------------------------------------------
total drift: -0.016266 -0.012244 -0.011578
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5953447125 eV
energy without entropy= -90.6071074769 energy(sigma->0) = -90.59926563
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.216
2 1.237 3.001 0.005 4.243
3 1.238 2.974 0.005 4.217
4 1.241 2.936 0.005 4.183
5 0.672 0.954 0.305 1.930
6 0.677 0.987 0.332 1.995
7 0.672 0.945 0.292 1.909
8 0.670 0.932 0.295 1.897
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.155 0.001 0.000 0.156
12 0.156 0.001 0.000 0.156
13 0.149 0.001 0.000 0.149
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.152 0.001 0.000 0.152
17 0.149 0.001 0.000 0.149
18 0.152 0.001 0.000 0.153
--------------------------------------------------
tot 9.17 15.71 1.24 26.12
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.237
User time (sec): 157.461
System time (sec): 0.776
Elapsed time (sec): 158.418
Maximum memory used (kb): 893076.
Average memory used (kb): N/A
Minor page faults: 113217
Major page faults: 0
Voluntary context switches: 2837