iterations/neb0_image06_iter295_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 10:16:14
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 0.463 0.275 0.489- 5 1.64 6 1.65
2 0.592 0.498 0.551- 6 1.64 8 1.66
3 0.233 0.352 0.628- 7 1.64 5 1.66
4 0.334 0.575 0.530- 7 1.65 8 1.75
5 0.319 0.230 0.555- 9 1.48 10 1.48 1 1.64 3 1.66
6 0.608 0.352 0.478- 12 1.49 11 1.50 2 1.64 1 1.65
7 0.267 0.508 0.664- 14 1.48 13 1.51 3 1.64 4 1.65
8 0.497 0.610 0.473- 16 1.46 17 1.52 2 1.66 4 1.75
9 0.345 0.134 0.664- 5 1.48
10 0.240 0.172 0.443- 5 1.48
11 0.634 0.380 0.333- 6 1.50
12 0.716 0.275 0.545- 6 1.49
13 0.142 0.575 0.718- 7 1.51
14 0.377 0.526 0.762- 7 1.48
15 0.416 0.769 0.464-
16 0.475 0.590 0.330- 8 1.46
17 0.601 0.721 0.470- 8 1.52
18 0.351 0.730 0.433-
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)
0.462687740 0.275203520 0.489384820
0.592179790 0.497779900 0.551358690
0.233263400 0.351829080 0.628081130
0.334486560 0.575081120 0.529808780
0.319090000 0.229941410 0.554521740
0.607834550 0.351918640 0.478242670
0.266614560 0.508374690 0.664486500
0.497020440 0.609737230 0.473496700
0.344846190 0.134367110 0.663934400
0.240141490 0.172249600 0.442834570
0.634449940 0.380425360 0.333481790
0.715825580 0.274694820 0.544853910
0.142057680 0.575164500 0.717760970
0.376589300 0.525729510 0.762066910
0.415667960 0.769052830 0.463650510
0.474701090 0.589950110 0.330123510
0.601377330 0.720673990 0.469517280
0.351252570 0.730344880 0.433453610
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)
0.46268774 0.27520352 0.48938482
0.59217979 0.49777990 0.55135869
0.23326340 0.35182908 0.62808113
0.33448656 0.57508112 0.52980878
0.31909000 0.22994141 0.55452174
0.60783455 0.35191864 0.47824267
0.26661456 0.50837469 0.66448650
0.49702044 0.60973723 0.47349670
0.34484619 0.13436711 0.66393440
0.24014149 0.17224960 0.44283457
0.63444994 0.38042536 0.33348179
0.71582558 0.27469482 0.54485391
0.14205768 0.57516450 0.71776097
0.37658930 0.52572951 0.76206691
0.41566796 0.76905283 0.46365051
0.47470109 0.58995011 0.33012351
0.60137733 0.72067399 0.46951728
0.35125257 0.73034488 0.43345361
position of ions in cartesian coordinates (Angst):
4.62687740 2.75203520 4.89384820
5.92179790 4.97779900 5.51358690
2.33263400 3.51829080 6.28081130
3.34486560 5.75081120 5.29808780
3.19090000 2.29941410 5.54521740
6.07834550 3.51918640 4.78242670
2.66614560 5.08374690 6.64486500
4.97020440 6.09737230 4.73496700
3.44846190 1.34367110 6.63934400
2.40141490 1.72249600 4.42834570
6.34449940 3.80425360 3.33481790
7.15825580 2.74694820 5.44853910
1.42057680 5.75164500 7.17760970
3.76589300 5.25729510 7.62066910
4.15667960 7.69052830 4.63650510
4.74701090 5.89950110 3.30123510
6.01377330 7.20673990 4.69517280
3.51252570 7.30344880 4.33453610
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
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 : 632
total energy-change (2. order) : 0.3757410E+03 (-0.1433345E+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 = 1207.16413257
-Hartree energ DENC = -2998.17123710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.87502146
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00120766
eigenvalues EBANDS = -266.85290816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.74103443 eV
energy without entropy = 375.73982677 energy(sigma->0) = 375.74063187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3700909E+03 (-0.3575269E+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 = 1207.16413257
-Hartree energ DENC = -2998.17123710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.87502146
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -636.94407820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.65010620 eV
energy without entropy = 5.64865673 energy(sigma->0) = 5.64962304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9991822E+02 (-0.9951450E+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 = 1207.16413257
-Hartree energ DENC = -2998.17123710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.87502146
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02815241
eigenvalues EBANDS = -736.88899989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.26811255 eV
energy without entropy = -94.29626496 energy(sigma->0) = -94.27749669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4725369E+01 (-0.4705136E+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 = 1207.16413257
-Hartree energ DENC = -2998.17123710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.87502146
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02421270
eigenvalues EBANDS = -741.61042918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.99348155 eV
energy without entropy = -99.01769425 energy(sigma->0) = -99.00155245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9503575E-01 (-0.9498461E-01)
number of electron 49.9999978 magnetization
augmentation part 2.6642092 magnetization
Broyden mixing:
rms(total) = 0.22250E+01 rms(broyden)= 0.22241E+01
rms(prec ) = 0.27271E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -2998.17123710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.87502146
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02425292
eigenvalues EBANDS = -741.70550514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.08851730 eV
energy without entropy = -99.11277022 energy(sigma->0) = -99.09660161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8389539E+01 (-0.2975752E+01)
number of electron 49.9999982 magnetization
augmentation part 2.0915033 magnetization
Broyden mixing:
rms(total) = 0.11617E+01 rms(broyden)= 0.11614E+01
rms(prec ) = 0.12951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1791
1.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -3099.55113368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.44813119
PAW double counting = 3114.43081478 -3052.74878270
entropy T*S EENTRO = 0.01590141
eigenvalues EBANDS = -637.09319263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69897786 eV
energy without entropy = -90.71487927 energy(sigma->0) = -90.70427833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8237582E+00 (-0.1720755E+00)
number of electron 49.9999981 magnetization
augmentation part 2.0087460 magnetization
Broyden mixing:
rms(total) = 0.48170E+00 rms(broyden)= 0.48164E+00
rms(prec ) = 0.58986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.1179 1.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -3125.89136120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.43487193
PAW double counting = 4742.54325036 -4680.94126727
entropy T*S EENTRO = 0.01718269
eigenvalues EBANDS = -611.83717988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87521962 eV
energy without entropy = -89.89240231 energy(sigma->0) = -89.88094718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3949426E+00 (-0.5806008E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0329176 magnetization
Broyden mixing:
rms(total) = 0.16065E+00 rms(broyden)= 0.16064E+00
rms(prec ) = 0.22582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.1855 1.1050 1.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -3142.55332731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67179482
PAW double counting = 5499.01666691 -5437.40223351
entropy T*S EENTRO = 0.01899536
eigenvalues EBANDS = -596.03145705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48027701 eV
energy without entropy = -89.49927238 energy(sigma->0) = -89.48660880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9304342E-01 (-0.1301133E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0328023 magnetization
Broyden mixing:
rms(total) = 0.44155E-01 rms(broyden)= 0.44135E-01
rms(prec ) = 0.90983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
2.3506 1.0809 1.0809 1.4827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -3159.40047759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65777814
PAW double counting = 5790.21118149 -5728.64860707
entropy T*S EENTRO = 0.01864542
eigenvalues EBANDS = -580.02503776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38723359 eV
energy without entropy = -89.40587901 energy(sigma->0) = -89.39344873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1097109E-01 (-0.3681576E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0239553 magnetization
Broyden mixing:
rms(total) = 0.29825E-01 rms(broyden)= 0.29815E-01
rms(prec ) = 0.57700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6410
2.4868 2.4868 0.9501 1.1406 1.1406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -3168.13124184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99065998
PAW double counting = 5804.55800007 -5743.00452297
entropy T*S EENTRO = 0.01858716
eigenvalues EBANDS = -571.60702866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37626250 eV
energy without entropy = -89.39484967 energy(sigma->0) = -89.38245822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3121811E-02 (-0.1059079E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0296262 magnetization
Broyden mixing:
rms(total) = 0.16255E-01 rms(broyden)= 0.16246E-01
rms(prec ) = 0.33220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
2.6720 2.1903 1.0800 1.0800 1.1254 1.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -3171.43450869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98625869
PAW double counting = 5726.16208140 -5664.56824129
entropy T*S EENTRO = 0.01916812
eigenvalues EBANDS = -568.34342630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37938431 eV
energy without entropy = -89.39855243 energy(sigma->0) = -89.38577369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1696521E-02 (-0.3163657E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0264325 magnetization
Broyden mixing:
rms(total) = 0.95588E-02 rms(broyden)= 0.95552E-02
rms(prec ) = 0.22796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6396
3.0854 2.4890 1.7191 1.0937 1.0937 0.9656 1.0308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -3173.85749118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07731884
PAW double counting = 5747.34279292 -5685.75366698
entropy T*S EENTRO = 0.01889626
eigenvalues EBANDS = -566.00821447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38108084 eV
energy without entropy = -89.39997710 energy(sigma->0) = -89.38737959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.4599726E-02 (-0.3198253E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0287046 magnetization
Broyden mixing:
rms(total) = 0.97029E-02 rms(broyden)= 0.96987E-02
rms(prec ) = 0.15617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6588
3.3481 2.3456 2.3456 0.9373 1.1300 1.1300 1.0171 1.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -3175.49790316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06687240
PAW double counting = 5728.37363849 -5666.76812596
entropy T*S EENTRO = 0.01892481
eigenvalues EBANDS = -564.37837091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38568056 eV
energy without entropy = -89.40460537 energy(sigma->0) = -89.39198883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2644112E-02 (-0.1146000E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0272979 magnetization
Broyden mixing:
rms(total) = 0.33959E-02 rms(broyden)= 0.33919E-02
rms(prec ) = 0.79591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7459
4.5759 2.5940 2.2034 0.8906 1.0310 1.1337 1.1337 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -3176.45494136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09239211
PAW double counting = 5736.88085078 -5675.27974861
entropy T*S EENTRO = 0.01914958
eigenvalues EBANDS = -563.44531095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38832467 eV
energy without entropy = -89.40747425 energy(sigma->0) = -89.39470787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2939000E-02 (-0.5497155E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0269580 magnetization
Broyden mixing:
rms(total) = 0.38878E-02 rms(broyden)= 0.38862E-02
rms(prec ) = 0.61723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8392
5.6933 2.7262 2.2842 1.6755 0.9972 0.9972 1.1048 1.1048 0.9045 0.9045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -3176.87017936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08889004
PAW double counting = 5737.31256206 -5675.71156183
entropy T*S EENTRO = 0.01916655
eigenvalues EBANDS = -563.02942490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39126367 eV
energy without entropy = -89.41043022 energy(sigma->0) = -89.39765252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2010078E-02 (-0.2228687E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0268707 magnetization
Broyden mixing:
rms(total) = 0.20294E-02 rms(broyden)= 0.20289E-02
rms(prec ) = 0.32530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9494
6.4925 3.0548 2.5282 1.9563 1.0543 1.0543 1.1327 1.1327 1.1721 0.8974
0.9681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -3177.00187941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08677354
PAW double counting = 5740.61694518 -5679.01671863
entropy T*S EENTRO = 0.01911886
eigenvalues EBANDS = -562.89679707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39327375 eV
energy without entropy = -89.41239261 energy(sigma->0) = -89.39964671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1217952E-02 (-0.2716161E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0275972 magnetization
Broyden mixing:
rms(total) = 0.20078E-02 rms(broyden)= 0.20063E-02
rms(prec ) = 0.26263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0082
7.0420 3.6229 2.5647 2.1472 1.5570 1.0563 1.0563 1.1094 1.1094 0.9658
0.9658 0.9019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -3176.92227896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07887926
PAW double counting = 5739.24151355 -5677.64021129
entropy T*S EENTRO = 0.01909276
eigenvalues EBANDS = -562.97077079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39449170 eV
energy without entropy = -89.41358447 energy(sigma->0) = -89.40085596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2804594E-03 (-0.3333946E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0274332 magnetization
Broyden mixing:
rms(total) = 0.87377E-03 rms(broyden)= 0.87354E-03
rms(prec ) = 0.11357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0238
7.3932 3.9454 2.6350 2.2258 1.6291 1.1012 1.1012 1.1067 1.1067 1.1163
1.1163 0.9535 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -3176.92535846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07902248
PAW double counting = 5739.02186728 -5677.42099112
entropy T*S EENTRO = 0.01912227
eigenvalues EBANDS = -562.96771839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39477216 eV
energy without entropy = -89.41389444 energy(sigma->0) = -89.40114625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1301108E-03 (-0.3350547E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0273131 magnetization
Broyden mixing:
rms(total) = 0.37548E-03 rms(broyden)= 0.37413E-03
rms(prec ) = 0.52878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0245
7.5971 4.3625 2.5439 2.5439 1.8015 1.0981 1.0981 1.0784 1.0784 1.1073
1.1073 1.0823 0.9613 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -3176.91210202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07881343
PAW double counting = 5739.35453175 -5677.75349659
entropy T*S EENTRO = 0.01913921
eigenvalues EBANDS = -562.98107182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39490227 eV
energy without entropy = -89.41404148 energy(sigma->0) = -89.40128201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.4648494E-04 (-0.3114743E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0272868 magnetization
Broyden mixing:
rms(total) = 0.30123E-03 rms(broyden)= 0.30119E-03
rms(prec ) = 0.40156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0460
7.9054 4.5675 2.8138 2.5568 1.8741 1.1523 1.1523 1.3457 1.1295 1.1295
1.1460 1.1460 0.9526 0.9526 0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -3176.90252730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07846468
PAW double counting = 5739.09326619 -5677.49221932
entropy T*S EENTRO = 0.01913279
eigenvalues EBANDS = -562.99034956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39494876 eV
energy without entropy = -89.41408155 energy(sigma->0) = -89.40132636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2513973E-04 (-0.3114527E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0272652 magnetization
Broyden mixing:
rms(total) = 0.15913E-03 rms(broyden)= 0.15902E-03
rms(prec ) = 0.21174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0262
7.9246 4.7680 2.7861 2.6506 2.1088 1.7505 1.1309 1.1309 1.1133 1.1133
1.1145 1.1145 0.9703 0.9703 0.8865 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -3176.90491563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07865736
PAW double counting = 5738.99184149 -5677.39082222
entropy T*S EENTRO = 0.01912627
eigenvalues EBANDS = -562.98814493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39497390 eV
energy without entropy = -89.41410017 energy(sigma->0) = -89.40134932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.9924261E-05 (-0.1844091E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0272652 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1207.16413257
-Hartree energ DENC = -3176.90041800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07837452
PAW double counting = 5738.90934204 -5677.30825078
entropy T*S EENTRO = 0.01912459
eigenvalues EBANDS = -562.99243996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39498382 eV
energy without entropy = -89.41410842 energy(sigma->0) = -89.40135869
--------------------------------------------------------------------------------------------------------
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 -79.6857 2 -79.5314 3 -79.6397 4 -79.3334 5 -93.1259
6 -93.0666 7 -92.9953 8 -93.3497 9 -39.5968 10 -39.7173
11 -39.5371 12 -39.7944 13 -39.7744 14 -39.4457 15 -41.7769
16 -39.5992 17 -39.6546 18 -41.8239
E-fermi : -5.5929 XC(G=0): -2.5433 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2543 2.00000
2 -23.7707 2.00000
3 -23.5346 2.00000
4 -23.0115 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 770.36634 1044.32372 -607.52815 79.21014 -28.83949 -471.54291
Hartree 1338.80595 1546.24953 291.84950 46.30486 -27.48729 -309.58326
E(xc) -204.08582 -204.00811 -205.08550 0.02931 -0.04880 -0.36228
Local -2677.45765 -3155.52134 -278.62752 -122.67786 60.21594 769.80634
n-local 16.27106 13.90021 16.52074 0.61249 -0.34766 0.33148
augment 6.69976 7.27635 7.73101 -0.20219 -0.18804 0.37749
Kinetic 734.58349 744.10841 765.56012 -5.26326 -4.53329 12.47437
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2838271 3.8618216 -2.0467439 -1.9865123 -1.2286278 1.5012380
in kB -11.6699827 6.1873230 -3.2792467 -3.1827449 -1.9684797 2.4052494
external PRESSURE = -2.9206355 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
-----------------------------------------------------------------------------------------------
-.435E+02 0.172E+03 0.961E+02 0.434E+02 -.178E+03 -.107E+03 0.147E+00 0.579E+01 0.110E+02 0.172E-03 -.243E-03 0.105E-04
-.208E+03 -.751E+02 -.116E+03 0.223E+03 0.834E+02 0.143E+03 -.149E+02 -.824E+01 -.267E+02 -.329E-03 -.138E-03 -.527E-03
0.203E+03 0.885E+02 -.101E+03 -.225E+03 -.964E+02 0.107E+03 0.221E+02 0.771E+01 -.653E+01 0.988E-04 -.661E-04 0.228E-03
0.127E+03 -.142E+03 0.614E+02 -.139E+03 0.148E+03 -.792E+02 0.120E+02 -.592E+01 0.181E+02 0.388E-04 0.304E-03 -.179E-03
0.745E+02 0.169E+03 0.321E+01 -.753E+02 -.174E+03 -.243E+01 0.694E+00 0.425E+01 -.608E+00 -.842E-04 -.261E-03 0.114E-03
-.172E+03 0.897E+02 0.716E+02 0.174E+03 -.885E+02 -.728E+02 -.235E+01 -.159E+01 0.987E+00 0.233E-03 -.363E-03 -.285E-03
0.963E+02 -.862E+02 -.159E+03 -.931E+02 0.876E+02 0.162E+03 -.278E+01 -.115E+01 -.252E+01 0.175E-03 0.258E-03 -.130E-03
-.552E+02 -.148E+03 0.821E+02 0.612E+02 0.146E+03 -.896E+02 -.654E+01 0.162E+01 0.761E+01 -.644E-03 0.291E-03 -.245E-03
-.482E+00 0.420E+02 -.349E+02 0.109E+01 -.444E+02 0.374E+02 -.556E+00 0.205E+01 -.243E+01 -.567E-05 -.377E-04 0.721E-05
0.310E+02 0.308E+02 0.342E+02 -.328E+02 -.320E+02 -.365E+02 0.168E+01 0.125E+01 0.243E+01 0.316E-04 -.377E-04 -.323E-06
-.258E+02 0.366E+01 0.519E+02 0.264E+02 -.333E+01 -.548E+02 -.531E+00 -.635E+00 0.300E+01 0.404E-05 -.253E-04 -.252E-04
-.424E+02 0.288E+02 -.137E+02 0.447E+02 -.305E+02 0.151E+02 -.235E+01 0.165E+01 -.144E+01 -.537E-05 -.207E-05 -.151E-04
0.396E+02 -.249E+02 -.272E+02 -.419E+02 0.261E+02 0.279E+02 0.250E+01 -.135E+01 -.116E+01 0.209E-04 0.707E-05 0.510E-04
-.171E+02 -.138E+02 -.544E+02 0.195E+02 0.139E+02 0.569E+02 -.241E+01 -.427E+00 -.202E+01 -.150E-04 0.273E-04 0.241E-04
-.830E+01 -.504E+02 0.435E+01 0.102E+02 0.540E+02 -.360E+01 -.295E+01 -.282E+01 -.159E+01 -.162E-04 -.154E-04 -.124E-04
-.145E+01 -.113E+02 0.587E+02 0.103E+01 0.106E+02 -.624E+02 0.517E+00 0.377E+00 0.323E+01 -.184E-04 0.415E-04 -.928E-06
-.346E+02 -.411E+02 0.864E+01 0.361E+02 0.432E+02 -.820E+01 -.214E+01 -.196E+01 0.227E+00 -.948E-04 0.334E-04 -.573E-04
0.305E+02 -.347E+02 0.315E+02 -.337E+02 0.341E+02 -.329E+02 0.390E+01 0.182E+01 0.159E+01 0.319E-04 -.437E-04 0.271E-04
-----------------------------------------------------------------------------------------------
-.603E+01 -.243E+01 -.315E+01 0.426E-13 -.142E-13 0.284E-13 0.599E+01 0.242E+01 0.317E+01 -.407E-03 -.271E-03 -.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62688 2.75204 4.89385 0.035615 -0.131800 -0.014740
5.92180 4.97780 5.51359 -0.077287 0.028276 0.040073
2.33263 3.51829 6.28081 0.080091 -0.240548 -0.160461
3.34487 5.75081 5.29809 0.877922 0.049956 0.238244
3.19090 2.29941 5.54522 -0.023527 0.081682 0.171405
6.07835 3.51919 4.78243 -0.094358 -0.417153 -0.214597
2.66615 5.08375 6.64487 0.441948 0.244222 0.065445
4.97020 6.09737 4.73497 -0.517239 -0.359961 0.045867
3.44846 1.34367 6.63934 0.057054 -0.306847 0.068260
2.40141 1.72250 4.42835 -0.121460 0.037046 0.044505
6.34450 3.80425 3.33482 0.054090 -0.304624 0.122717
7.15826 2.74695 5.44854 -0.042689 -0.036086 0.004355
1.42058 5.75164 7.17761 0.232953 -0.176962 -0.456610
3.76589 5.25730 7.62067 -0.032712 -0.268412 0.503338
4.15668 7.69053 4.63651 -1.051902 0.842321 -0.844506
4.74701 5.89950 3.30124 0.101017 -0.380436 -0.443456
6.01377 7.20674 4.69517 -0.646535 0.130201 0.663721
3.51253 7.30345 4.33454 0.727017 1.209126 0.166440
-----------------------------------------------------------------------------------
total drift: -0.032601 -0.015838 0.014733
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3949838228 eV
energy without entropy= -89.4141084153 energy(sigma->0) = -89.40135869
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.981 0.004 4.218
2 1.251 2.946 0.008 4.205
3 1.241 2.958 0.006 4.205
4 1.245 2.934 0.006 4.185
5 0.673 0.951 0.302 1.926
6 0.677 0.963 0.308 1.948
7 0.673 0.962 0.303 1.939
8 0.664 0.921 0.289 1.874
9 0.154 0.001 0.000 0.155
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.148 0.001 0.000 0.149
14 0.154 0.001 0.000 0.155
15 0.156 0.001 0.000 0.158
16 0.156 0.001 0.000 0.156
17 0.147 0.001 0.000 0.148
18 0.143 0.002 0.000 0.145
--------------------------------------------------
tot 9.17 15.63 1.23 26.02
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.745
User time (sec): 155.450
System time (sec): 1.295
Elapsed time (sec): 157.102
Maximum memory used (kb): 889296.
Average memory used (kb): N/A
Minor page faults: 146328
Major page faults: 0
Voluntary context switches: 4193