iterations/neb0_image09_iter14_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 2024.09.29 21:06:51
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 0.472 0.215 0.496- 5 1.64 6 1.64
2 0.562 0.451 0.399- 6 1.64 8 1.65
3 0.327 0.356 0.676- 7 1.65 5 1.65
4 0.366 0.588 0.540- 7 1.64 8 1.68
5 0.336 0.217 0.588- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.298 0.444- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.295 0.517 0.670- 14 1.51 13 1.51 4 1.64 3 1.65
8 0.506 0.598 0.447- 17 1.48 16 1.49 2 1.65 4 1.68
9 0.343 0.105 0.686- 5 1.48
10 0.218 0.206 0.498- 5 1.49
11 0.658 0.226 0.326- 6 1.49
12 0.704 0.306 0.555- 6 1.49
13 0.144 0.532 0.663- 7 1.51
14 0.346 0.572 0.800- 7 1.51
15 0.322 0.887 0.411-
16 0.494 0.675 0.320- 8 1.49
17 0.608 0.665 0.532- 8 1.48
18 0.305 0.857 0.482-
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)
0.471734560 0.215356080 0.495663650
0.561666980 0.450779320 0.398782050
0.327082670 0.356263760 0.675623570
0.366405000 0.588117720 0.539871620
0.336147570 0.216606000 0.587847600
0.603974580 0.298456360 0.444088650
0.294600370 0.517437120 0.669633360
0.506129690 0.598140440 0.446987780
0.343058850 0.105436800 0.685549290
0.217976740 0.206486760 0.497720950
0.658424240 0.226307470 0.326070420
0.703591480 0.305871520 0.555185740
0.144448020 0.531669630 0.662952310
0.345877420 0.571875330 0.800442010
0.322228740 0.886644720 0.411009580
0.493966680 0.675131050 0.319709580
0.607880340 0.664779870 0.531926640
0.304892230 0.857158030 0.481993170
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)
0.47173456 0.21535608 0.49566365
0.56166698 0.45077932 0.39878205
0.32708267 0.35626376 0.67562357
0.36640500 0.58811772 0.53987162
0.33614757 0.21660600 0.58784760
0.60397458 0.29845636 0.44408865
0.29460037 0.51743712 0.66963336
0.50612969 0.59814044 0.44698778
0.34305885 0.10543680 0.68554929
0.21797674 0.20648676 0.49772095
0.65842424 0.22630747 0.32607042
0.70359148 0.30587152 0.55518574
0.14444802 0.53166963 0.66295231
0.34587742 0.57187533 0.80044201
0.32222874 0.88664472 0.41100958
0.49396668 0.67513105 0.31970958
0.60788034 0.66477987 0.53192664
0.30489223 0.85715803 0.48199317
position of ions in cartesian coordinates (Angst):
4.71734560 2.15356080 4.95663650
5.61666980 4.50779320 3.98782050
3.27082670 3.56263760 6.75623570
3.66405000 5.88117720 5.39871620
3.36147570 2.16606000 5.87847600
6.03974580 2.98456360 4.44088650
2.94600370 5.17437120 6.69633360
5.06129690 5.98140440 4.46987780
3.43058850 1.05436800 6.85549290
2.17976740 2.06486760 4.97720950
6.58424240 2.26307470 3.26070420
7.03591480 3.05871520 5.55185740
1.44448020 5.31669630 6.62952310
3.45877420 5.71875330 8.00442010
3.22228740 8.86644720 4.11009580
4.93966680 6.75131050 3.19709580
6.07880340 6.64779870 5.31926640
3.04892230 8.57158030 4.81993170
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1338
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3720741E+03 (-0.1426709E+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 = 1053.16755881
-Hartree energ DENC = -2847.87666319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90607346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01829723
eigenvalues EBANDS = -265.86599791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.07408639 eV
energy without entropy = 372.05578916 energy(sigma->0) = 372.06798732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.3698631E+03 (-0.3573441E+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 = 1053.16755881
-Hartree energ DENC = -2847.87666319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90607346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00415769
eigenvalues EBANDS = -635.71499103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.21095373 eV
energy without entropy = 2.20679604 energy(sigma->0) = 2.20956783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9862518E+02 (-0.9829752E+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 = 1053.16755881
-Hartree energ DENC = -2847.87666319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90607346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01391731
eigenvalues EBANDS = -734.34992810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.41422371 eV
energy without entropy = -96.42814102 energy(sigma->0) = -96.41886281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4548552E+01 (-0.4537939E+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 = 1053.16755881
-Hartree energ DENC = -2847.87666319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90607346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01691120
eigenvalues EBANDS = -738.90147433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.96277606 eV
energy without entropy = -100.97968726 energy(sigma->0) = -100.96841313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9052835E-01 (-0.9047997E-01)
number of electron 49.9999966 magnetization
augmentation part 2.6940703 magnetization
Broyden mixing:
rms(total) = 0.22432E+01 rms(broyden)= 0.22423E+01
rms(prec ) = 0.27465E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -2847.87666319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90607346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01665856
eigenvalues EBANDS = -738.99175005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05330441 eV
energy without entropy = -101.06996297 energy(sigma->0) = -101.05885727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8559453E+01 (-0.3082290E+01)
number of electron 49.9999967 magnetization
augmentation part 2.1238615 magnetization
Broyden mixing:
rms(total) = 0.11722E+01 rms(broyden)= 0.11719E+01
rms(prec ) = 0.13031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
1.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -2948.97658397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.69080153
PAW double counting = 3125.75701924 -3064.12424669
entropy T*S EENTRO = 0.01720340
eigenvalues EBANDS = -634.66075453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.49385100 eV
energy without entropy = -92.51105441 energy(sigma->0) = -92.49958547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8263656E+00 (-0.1687458E+00)
number of electron 49.9999967 magnetization
augmentation part 2.0381275 magnetization
Broyden mixing:
rms(total) = 0.47734E+00 rms(broyden)= 0.47727E+00
rms(prec ) = 0.58100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
1.1209 1.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -2974.42534362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80012096
PAW double counting = 4780.25373266 -4718.73191838
entropy T*S EENTRO = 0.01564020
eigenvalues EBANDS = -610.38242719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66748536 eV
energy without entropy = -91.68312556 energy(sigma->0) = -91.67269876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3690500E+00 (-0.5541998E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0586310 magnetization
Broyden mixing:
rms(total) = 0.16276E+00 rms(broyden)= 0.16275E+00
rms(prec ) = 0.22168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.1817 1.1092 1.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -2989.61427655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07733893
PAW double counting = 5523.77732449 -5462.25886593
entropy T*S EENTRO = 0.01432986
eigenvalues EBANDS = -596.09699613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29843531 eV
energy without entropy = -91.31276517 energy(sigma->0) = -91.30321193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8117683E-01 (-0.1272922E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0595352 magnetization
Broyden mixing:
rms(total) = 0.42172E-01 rms(broyden)= 0.42151E-01
rms(prec ) = 0.84888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
2.4116 1.0910 1.0910 1.5742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -3005.29467972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07588960
PAW double counting = 5810.79754662 -5749.33444079
entropy T*S EENTRO = 0.01426123
eigenvalues EBANDS = -581.27854543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21725848 eV
energy without entropy = -91.23151971 energy(sigma->0) = -91.22201222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8738021E-02 (-0.3627955E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0506529 magnetization
Broyden mixing:
rms(total) = 0.28225E-01 rms(broyden)= 0.28215E-01
rms(prec ) = 0.52761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6627
2.5113 2.5113 0.9650 1.1631 1.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -3014.20862313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43350673
PAW double counting = 5830.81750088 -5769.36675254
entropy T*S EENTRO = 0.01458309
eigenvalues EBANDS = -572.70144550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20852046 eV
energy without entropy = -91.22310355 energy(sigma->0) = -91.21338149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4823959E-02 (-0.1204904E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0578988 magnetization
Broyden mixing:
rms(total) = 0.16416E-01 rms(broyden)= 0.16408E-01
rms(prec ) = 0.30901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5737
2.5971 2.3004 0.9616 1.2879 1.1475 1.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -3016.36905405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37151736
PAW double counting = 5748.20129052 -5686.70549995
entropy T*S EENTRO = 0.01466949
eigenvalues EBANDS = -570.52897780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21334442 eV
energy without entropy = -91.22801391 energy(sigma->0) = -91.21823425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1958175E-02 (-0.2089826E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0557874 magnetization
Broyden mixing:
rms(total) = 0.91597E-02 rms(broyden)= 0.91586E-02
rms(prec ) = 0.19991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7559
3.4740 2.4503 2.0796 1.1450 1.1450 0.9278 1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -3018.68909565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46439064
PAW double counting = 5770.97401424 -5709.48253885
entropy T*S EENTRO = 0.01460854
eigenvalues EBANDS = -568.29939152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21530259 eV
energy without entropy = -91.22991113 energy(sigma->0) = -91.22017211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.4476225E-02 (-0.2893392E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0539624 magnetization
Broyden mixing:
rms(total) = 0.68792E-02 rms(broyden)= 0.68740E-02
rms(prec ) = 0.11318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
3.5870 2.2997 2.2997 1.1326 1.1326 0.9503 0.9275 0.9275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -3020.94076169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49791355
PAW double counting = 5771.94559137 -5710.44793513
entropy T*S EENTRO = 0.01452678
eigenvalues EBANDS = -566.09182371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21977882 eV
energy without entropy = -91.23430560 energy(sigma->0) = -91.22462108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1334660E-02 (-0.4133582E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0548430 magnetization
Broyden mixing:
rms(total) = 0.36174E-02 rms(broyden)= 0.36166E-02
rms(prec ) = 0.73755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7745
4.5211 2.5634 2.2759 0.9749 0.9749 1.1433 1.1433 1.1867 1.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -3021.06196241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49217345
PAW double counting = 5769.24351966 -5707.74502184
entropy T*S EENTRO = 0.01458754
eigenvalues EBANDS = -565.96711988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22111348 eV
energy without entropy = -91.23570102 energy(sigma->0) = -91.22597599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2960214E-02 (-0.8582499E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0548686 magnetization
Broyden mixing:
rms(total) = 0.41842E-02 rms(broyden)= 0.41808E-02
rms(prec ) = 0.60751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8294
5.6150 2.7128 2.2513 1.6128 1.1043 1.1043 0.9481 0.9481 0.9986 0.9986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -3021.44704306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48985804
PAW double counting = 5770.88786334 -5709.39128321
entropy T*S EENTRO = 0.01463937
eigenvalues EBANDS = -565.58081818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22407369 eV
energy without entropy = -91.23871306 energy(sigma->0) = -91.22895348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8046783E-03 (-0.1370755E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0544761 magnetization
Broyden mixing:
rms(total) = 0.21905E-02 rms(broyden)= 0.21900E-02
rms(prec ) = 0.34266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8936
6.3115 2.8013 2.4359 1.8819 1.1283 1.1283 0.9343 1.0252 1.0252 1.0788
1.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -3021.56176433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49086982
PAW double counting = 5770.93994454 -5709.44398336
entropy T*S EENTRO = 0.01460893
eigenvalues EBANDS = -565.46726398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22487837 eV
energy without entropy = -91.23948730 energy(sigma->0) = -91.22974801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9913119E-03 (-0.2184780E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0547015 magnetization
Broyden mixing:
rms(total) = 0.12657E-02 rms(broyden)= 0.12630E-02
rms(prec ) = 0.18723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9671
7.0717 3.3094 2.5089 2.1392 1.0446 1.0446 1.3369 1.1131 1.1131 1.0023
1.0023 0.9188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -3021.55388493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48762202
PAW double counting = 5770.52542498 -5709.02874055
entropy T*S EENTRO = 0.01457859
eigenvalues EBANDS = -565.47357980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22586968 eV
energy without entropy = -91.24044827 energy(sigma->0) = -91.23072921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3773534E-03 (-0.3718438E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0546697 magnetization
Broyden mixing:
rms(total) = 0.14162E-02 rms(broyden)= 0.14161E-02
rms(prec ) = 0.18037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9920
7.2525 3.8533 2.6427 2.2820 1.6683 1.0417 1.0417 1.0742 1.0742 1.0733
1.0733 0.9094 0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -3021.51514358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48528684
PAW double counting = 5770.27400421 -5708.77711367
entropy T*S EENTRO = 0.01457905
eigenvalues EBANDS = -565.51056990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22624704 eV
energy without entropy = -91.24082609 energy(sigma->0) = -91.23110672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1407909E-03 (-0.1332152E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0546632 magnetization
Broyden mixing:
rms(total) = 0.75982E-03 rms(broyden)= 0.75973E-03
rms(prec ) = 0.97619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0313
7.5669 4.3491 2.5788 2.4867 1.9116 1.1041 1.1041 0.9555 1.0120 1.0120
1.1075 1.1075 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -3021.49538770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48441720
PAW double counting = 5770.15109167 -5708.65403716
entropy T*S EENTRO = 0.01458660
eigenvalues EBANDS = -565.52976845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22638783 eV
energy without entropy = -91.24097443 energy(sigma->0) = -91.23125003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.5650639E-04 (-0.2951294E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0545823 magnetization
Broyden mixing:
rms(total) = 0.53156E-03 rms(broyden)= 0.53044E-03
rms(prec ) = 0.67452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9859
7.6479 4.4255 2.5694 2.5694 1.8288 1.1115 1.1115 1.3806 1.0725 1.0725
1.1331 1.1331 0.9450 0.9450 0.8431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -3021.49753214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48497169
PAW double counting = 5770.59182621 -5709.09507954
entropy T*S EENTRO = 0.01459730
eigenvalues EBANDS = -565.52793787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22644433 eV
energy without entropy = -91.24104163 energy(sigma->0) = -91.23131010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1629303E-04 (-0.3329445E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0546030 magnetization
Broyden mixing:
rms(total) = 0.27680E-03 rms(broyden)= 0.27675E-03
rms(prec ) = 0.34208E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0166
7.8405 4.6698 2.8011 2.6570 1.8790 1.8790 1.1321 1.1321 1.1681 1.1681
1.1268 1.1268 0.9706 0.9706 0.9314 0.8125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -3021.49863096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48493627
PAW double counting = 5770.45335132 -5708.95656778
entropy T*S EENTRO = 0.01459198
eigenvalues EBANDS = -565.52685146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22646063 eV
energy without entropy = -91.24105260 energy(sigma->0) = -91.23132462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.9171081E-05 (-0.3149769E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0546030 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.16755881
-Hartree energ DENC = -3021.49831116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48488515
PAW double counting = 5770.35858039 -5708.86178302
entropy T*S EENTRO = 0.01459021
eigenvalues EBANDS = -565.52714138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22646980 eV
energy without entropy = -91.24106000 energy(sigma->0) = -91.23133320
--------------------------------------------------------------------------------------------------------
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 -79.6735 2 -79.7705 3 -79.6296 4 -79.8283 5 -93.1134
6 -93.1655 7 -93.1875 8 -93.3062 9 -39.6827 10 -39.6632
11 -39.7121 12 -39.6388 13 -39.5756 14 -39.5603 15 -40.2218
16 -39.7843 17 -39.6315 18 -40.2330
E-fermi : -5.6990 XC(G=0): -2.6098 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2872 2.00000
2 -23.7939 2.00000
3 -23.7529 2.00000
4 -23.2265 2.00000
5 -14.2652 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.678 -16.759 -0.040 -0.020 0.002 0.050 0.025 -0.003
-16.759 20.564 0.051 0.026 -0.003 -0.064 -0.032 0.004
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-0.020 0.026 0.014 -10.252 0.067 -0.018 12.664 -0.089
0.002 -0.003 -0.036 0.067 -10.340 0.049 -0.089 12.781
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-0.003 0.004 0.049 -0.089 12.781 -0.065 0.120 -15.720
total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.050 -0.090 0.410 0.014 -0.025 0.077
------------------------ 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 68.87623 1232.18114 -247.89194 -80.43381 -68.06122 -733.75829
Hartree 781.89514 1682.81215 556.79253 -56.95029 -43.26056 -473.58822
E(xc) -204.20206 -203.64581 -204.30944 -0.06201 -0.10810 -0.64528
Local -1431.19410 -3474.85101 -894.34386 135.62520 107.16641 1182.88155
n-local 14.41112 14.12334 15.53066 0.23587 0.14876 0.06890
augment 7.68172 7.02386 7.81991 0.07660 0.06579 0.84995
Kinetic 750.23578 731.96695 753.28647 1.13989 4.18360 25.72935
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7631181 -2.8563363 -5.5826166 -0.3685562 0.1346882 1.5379500
in kB -7.6313599 -4.5763572 -8.9443418 -0.5904924 0.2157943 2.4640687
external PRESSURE = -7.0506863 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.185E+03 0.564E+02 0.354E+02 -.201E+03 -.646E+02 -.823E+00 0.163E+02 0.816E+01 0.153E-03 -.295E-03 0.167E-04
-.116E+03 -.409E+02 0.165E+03 0.119E+03 0.422E+02 -.184E+03 -.290E+01 -.126E+01 0.190E+02 -.334E-04 0.390E-03 0.215E-03
0.711E+02 0.522E+02 -.186E+03 -.666E+02 -.568E+02 0.205E+03 -.440E+01 0.448E+01 -.187E+02 -.112E-03 0.345E-03 0.910E-04
0.903E+02 -.159E+03 0.224E+02 -.101E+03 0.171E+03 -.306E+02 0.116E+02 -.119E+02 0.757E+01 0.642E-03 -.790E-04 0.248E-03
0.112E+03 0.141E+03 -.274E+02 -.114E+03 -.143E+03 0.276E+02 0.230E+01 0.243E+01 -.865E-01 -.170E-03 0.163E-04 0.247E-03
-.168E+03 0.774E+02 0.405E+02 0.171E+03 -.787E+02 -.402E+02 -.326E+01 0.114E+01 -.240E+00 0.864E-04 0.274E-03 -.117E-03
0.110E+03 -.917E+02 -.125E+03 -.112E+03 0.919E+02 0.129E+03 0.165E+01 -.397E+00 -.258E+01 0.374E-04 -.114E-03 0.202E-03
-.664E+02 -.147E+03 0.590E+02 0.711E+02 0.151E+03 -.598E+02 -.485E+01 -.336E+01 0.113E+01 0.126E-03 -.147E-03 -.587E-04
0.718E+01 0.399E+02 -.336E+02 -.703E+01 -.424E+02 0.357E+02 -.157E+00 0.241E+01 -.214E+01 -.180E-04 -.309E-04 0.156E-05
0.457E+02 0.173E+02 0.244E+02 -.482E+02 -.176E+02 -.263E+02 0.250E+01 0.220E+00 0.192E+01 0.218E-06 -.886E-05 0.407E-04
-.295E+02 0.263E+02 0.387E+02 0.306E+02 -.278E+02 -.412E+02 -.117E+01 0.157E+01 0.254E+01 0.812E-06 -.171E-04 -.254E-04
-.456E+02 0.706E+01 -.280E+02 0.477E+02 -.690E+01 0.303E+02 -.209E+01 -.143E+00 -.233E+01 -.105E-04 0.290E-04 0.946E-05
0.507E+02 -.128E+02 -.979E+01 -.533E+02 0.132E+02 0.952E+01 0.305E+01 -.241E+00 0.869E-01 0.309E-04 -.202E-04 0.709E-04
-.414E+01 -.233E+02 -.483E+02 0.515E+01 0.245E+02 0.506E+02 -.102E+01 -.106E+01 -.270E+01 -.178E-04 0.114E-05 -.282E-04
0.514E+01 -.113E+02 0.280E+02 -.439E+01 0.127E+02 -.311E+02 -.994E+00 -.170E+01 0.412E+01 0.488E-04 0.137E-04 0.279E-04
-.305E+01 -.314E+02 0.425E+02 0.245E+01 0.330E+02 -.450E+02 0.145E+00 -.163E+01 0.273E+01 0.347E-04 -.633E-05 0.339E-04
-.394E+02 -.324E+02 -.191E+02 0.417E+02 0.338E+02 0.210E+02 -.219E+01 -.145E+01 -.181E+01 -.801E-04 -.386E-04 -.357E-04
0.157E+02 -.273E+01 -.119E+02 -.165E+02 0.144E+01 0.150E+02 0.102E+01 0.173E+01 -.411E+01 0.503E-04 0.240E-04 0.251E-04
-----------------------------------------------------------------------------------------------
0.157E+01 -.707E+01 -.126E+02 0.178E-13 0.613E-13 0.551E-13 -.159E+01 0.705E+01 0.126E+02 0.769E-03 0.337E-03 0.965E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71735 2.15356 4.95664 0.104326 -0.022999 -0.069607
5.61667 4.50779 3.98782 -0.159384 0.025074 0.123541
3.27083 3.56264 6.75624 0.084068 -0.182381 -0.190621
3.66405 5.88118 5.39872 0.582567 0.041383 -0.701304
3.36148 2.16606 5.87848 -0.030201 0.235868 0.159190
6.03975 2.98456 4.44089 -0.073702 -0.135160 0.103377
2.94600 5.17437 6.69633 -0.319897 -0.190645 0.506738
5.06130 5.98140 4.46988 -0.120693 0.005527 0.339058
3.43059 1.05437 6.85549 -0.004510 -0.076490 -0.001108
2.17977 2.06487 4.97721 0.002739 -0.024962 0.002504
6.58424 2.26307 3.26070 -0.023074 0.085418 0.007339
7.03591 3.05872 5.55186 -0.029182 0.017792 -0.048003
1.44448 5.31670 6.62952 0.382591 0.161402 -0.182566
3.45877 5.71875 8.00442 -0.015436 0.059796 -0.382392
3.22229 8.86645 4.11010 -0.249591 -0.369810 0.996755
4.93967 6.75131 3.19710 -0.453836 -0.053464 0.207968
6.07880 6.64780 5.31927 0.089133 -0.010046 0.137489
3.04892 8.57158 4.81993 0.234081 0.433697 -1.008358
-----------------------------------------------------------------------------------
total drift: -0.014982 -0.021992 0.017478
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2264697972 eV
energy without entropy= -91.2410600026 energy(sigma->0) = -91.23133320
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.237 2.971 0.005 4.212
3 1.237 2.969 0.005 4.211
4 1.235 2.959 0.005 4.198
5 0.673 0.955 0.304 1.932
6 0.671 0.954 0.304 1.929
7 0.669 0.945 0.303 1.917
8 0.669 0.937 0.289 1.895
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.149 0.001 0.000 0.150
14 0.150 0.001 0.000 0.150
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.153 0.001 0.000 0.154
18 0.150 0.001 0.000 0.151
--------------------------------------------------
tot 9.14 15.67 1.22 26.03
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 158.962
User time (sec): 158.170
System time (sec): 0.792
Elapsed time (sec): 159.107
Maximum memory used (kb): 880080.
Average memory used (kb): N/A
Minor page faults: 144924
Major page faults: 0
Voluntary context switches: 3060