./iterations/neb0_image03_iter109_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:33:46
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.466 0.238 0.486- 5 1.64 6 1.65
2 0.526 0.482 0.385- 6 1.64 8 1.64
3 0.324 0.364 0.678- 7 1.64 5 1.64
4 0.320 0.611 0.589- 18 0.97 7 1.65
5 0.329 0.236 0.575- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.338 0.434- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.270 0.514 0.714- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.537 0.646 0.380- 15 1.48 16 1.49 17 1.49 2 1.64
9 0.330 0.111 0.656- 5 1.49
10 0.212 0.239 0.483- 5 1.49
11 0.652 0.271 0.319- 6 1.49
12 0.684 0.358 0.547- 6 1.50
13 0.121 0.515 0.723- 7 1.49
14 0.333 0.556 0.841- 7 1.49
15 0.405 0.707 0.356- 8 1.48
16 0.627 0.683 0.268- 8 1.49
17 0.593 0.699 0.508- 8 1.49
18 0.296 0.705 0.589- 4 0.97
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)
0.466445750 0.237965820 0.485607580
0.526299450 0.482101190 0.385043920
0.324078020 0.363539530 0.677587040
0.319590790 0.610727490 0.589297250
0.328855300 0.235687240 0.574776870
0.586764220 0.337956830 0.434470350
0.269905130 0.514200820 0.713604130
0.536793820 0.646013250 0.380499840
0.330141760 0.111168750 0.656175620
0.211610840 0.239170060 0.482786870
0.651536790 0.271096120 0.318612840
0.683608320 0.357976610 0.546866280
0.121256090 0.515062450 0.723051020
0.333287790 0.555699430 0.841444980
0.404520300 0.707433460 0.356062050
0.626506640 0.683259320 0.267701610
0.593219200 0.698605810 0.508072170
0.295665930 0.704853800 0.589397540
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)
0.46644575 0.23796582 0.48560758
0.52629945 0.48210119 0.38504392
0.32407802 0.36353953 0.67758704
0.31959079 0.61072749 0.58929725
0.32885530 0.23568724 0.57477687
0.58676422 0.33795683 0.43447035
0.26990513 0.51420082 0.71360413
0.53679382 0.64601325 0.38049984
0.33014176 0.11116875 0.65617562
0.21161084 0.23917006 0.48278687
0.65153679 0.27109612 0.31861284
0.68360832 0.35797661 0.54686628
0.12125609 0.51506245 0.72305102
0.33328779 0.55569943 0.84144498
0.40452030 0.70743346 0.35606205
0.62650664 0.68325932 0.26770161
0.59321920 0.69860581 0.50807217
0.29566593 0.70485380 0.58939754
position of ions in cartesian coordinates (Angst):
4.66445750 2.37965820 4.85607580
5.26299450 4.82101190 3.85043920
3.24078020 3.63539530 6.77587040
3.19590790 6.10727490 5.89297250
3.28855300 2.35687240 5.74776870
5.86764220 3.37956830 4.34470350
2.69905130 5.14200820 7.13604130
5.36793820 6.46013250 3.80499840
3.30141760 1.11168750 6.56175620
2.11610840 2.39170060 4.82786870
6.51536790 2.71096120 3.18612840
6.83608320 3.57976610 5.46866280
1.21256090 5.15062450 7.23051020
3.33287790 5.55699430 8.41444980
4.04520300 7.07433460 3.56062050
6.26506640 6.83259320 2.67701610
5.93219200 6.98605810 5.08072170
2.95665930 7.04853800 5.89397540
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4066 (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) : 0.3671040E+03 (-0.1432206E+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 = 960.90338611
-Hartree energ DENC = -2754.46443069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97351611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00057716
eigenvalues EBANDS = -272.03276027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.10395210 eV
energy without entropy = 367.10452925 energy(sigma->0) = 367.10414448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3637076E+03 (-0.3503331E+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 = 960.90338611
-Hartree energ DENC = -2754.46443069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97351611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147502
eigenvalues EBANDS = -635.74246210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.39630243 eV
energy without entropy = 3.39482741 energy(sigma->0) = 3.39581076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9898734E+02 (-0.9866991E+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 = 960.90338611
-Hartree energ DENC = -2754.46443069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97351611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02368351
eigenvalues EBANDS = -734.75200947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59103643 eV
energy without entropy = -95.61471995 energy(sigma->0) = -95.59893094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4600267E+01 (-0.4590586E+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 = 960.90338611
-Hartree energ DENC = -2754.46443069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97351611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02849749
eigenvalues EBANDS = -739.35709049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19130348 eV
energy without entropy = -100.21980097 energy(sigma->0) = -100.20080264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9154299E-01 (-0.9150523E-01)
number of electron 49.9999988 magnetization
augmentation part 2.6719855 magnetization
Broyden mixing:
rms(total) = 0.22256E+01 rms(broyden)= 0.22245E+01
rms(prec ) = 0.27364E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2754.46443069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97351611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02813290
eigenvalues EBANDS = -739.44826889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28284647 eV
energy without entropy = -100.31097937 energy(sigma->0) = -100.29222410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8601835E+01 (-0.3062767E+01)
number of electron 49.9999987 magnetization
augmentation part 2.1130454 magnetization
Broyden mixing:
rms(total) = 0.11645E+01 rms(broyden)= 0.11641E+01
rms(prec ) = 0.13015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
1.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2857.68727148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68189490
PAW double counting = 3109.89265474 -3048.30943447
entropy T*S EENTRO = 0.02603661
eigenvalues EBANDS = -632.82342877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68101115 eV
energy without entropy = -91.70704776 energy(sigma->0) = -91.68969002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8499966E+00 (-0.1830634E+00)
number of electron 49.9999989 magnetization
augmentation part 2.0256428 magnetization
Broyden mixing:
rms(total) = 0.48306E+00 rms(broyden)= 0.48299E+00
rms(prec ) = 0.59284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
1.1405 1.4017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2884.81340044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80294361
PAW double counting = 4742.15295294 -4680.69151941
entropy T*S EENTRO = 0.02603999
eigenvalues EBANDS = -606.84656854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83101455 eV
energy without entropy = -90.85705454 energy(sigma->0) = -90.83969454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4039624E+00 (-0.5716281E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0488894 magnetization
Broyden mixing:
rms(total) = 0.16644E+00 rms(broyden)= 0.16642E+00
rms(prec ) = 0.23281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4591
2.1805 1.0984 1.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2900.36674872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05679653
PAW double counting = 5464.80585242 -5403.35014148
entropy T*S EENTRO = 0.02589438
eigenvalues EBANDS = -592.13724257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42705215 eV
energy without entropy = -90.45294652 energy(sigma->0) = -90.43568361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9472815E-01 (-0.1318127E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0528201 magnetization
Broyden mixing:
rms(total) = 0.45871E-01 rms(broyden)= 0.45845E-01
rms(prec ) = 0.93993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
2.2981 1.1629 1.1629 1.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2916.24810976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05384110
PAW double counting = 5764.42994262 -5703.02858753
entropy T*S EENTRO = 0.02477090
eigenvalues EBANDS = -577.10271862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33232400 eV
energy without entropy = -90.35709489 energy(sigma->0) = -90.34058096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8512391E-02 (-0.3856530E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0442111 magnetization
Broyden mixing:
rms(total) = 0.33518E-01 rms(broyden)= 0.33503E-01
rms(prec ) = 0.64916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
2.1387 1.8920 1.0937 1.0937 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2923.19701695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35188798
PAW double counting = 5796.16788925 -5734.78001192
entropy T*S EENTRO = 0.02510473
eigenvalues EBANDS = -570.43020200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32381161 eV
energy without entropy = -90.34891634 energy(sigma->0) = -90.33217985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2642501E-02 (-0.7119906E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0457702 magnetization
Broyden mixing:
rms(total) = 0.14120E-01 rms(broyden)= 0.14109E-01
rms(prec ) = 0.39701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
2.5718 2.3665 0.9183 0.9183 1.0838 1.0838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2926.16517296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38728704
PAW double counting = 5760.13370879 -5698.71685590
entropy T*S EENTRO = 0.02594717
eigenvalues EBANDS = -567.52990554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32645411 eV
energy without entropy = -90.35240128 energy(sigma->0) = -90.33510316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2027146E-02 (-0.3339267E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0458879 magnetization
Broyden mixing:
rms(total) = 0.11191E-01 rms(broyden)= 0.11189E-01
rms(prec ) = 0.25293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5652
2.8919 2.6411 1.1736 1.1736 1.0621 1.0072 1.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2929.58101818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48384021
PAW double counting = 5753.63130999 -5692.20246521
entropy T*S EENTRO = 0.02574313
eigenvalues EBANDS = -564.22442850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32848125 eV
energy without entropy = -90.35422438 energy(sigma->0) = -90.33706230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4845118E-02 (-0.2975193E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0465566 magnetization
Broyden mixing:
rms(total) = 0.83215E-02 rms(broyden)= 0.83149E-02
rms(prec ) = 0.14873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6782
3.5204 2.4509 2.3889 1.1203 1.1203 0.9284 0.9480 0.9480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2931.52383717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49398931
PAW double counting = 5736.66880321 -5675.22841937
entropy T*S EENTRO = 0.02551252
eigenvalues EBANDS = -562.30791218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33332637 eV
energy without entropy = -90.35883889 energy(sigma->0) = -90.34183055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4258060E-02 (-0.9945764E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0446749 magnetization
Broyden mixing:
rms(total) = 0.44652E-02 rms(broyden)= 0.44630E-02
rms(prec ) = 0.77625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7670
4.7071 2.5973 2.2993 1.1985 1.1025 1.1025 0.9288 0.9833 0.9833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2932.78269257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52805157
PAW double counting = 5746.55004073 -5685.11322679
entropy T*S EENTRO = 0.02562255
eigenvalues EBANDS = -561.08391722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33758443 eV
energy without entropy = -90.36320698 energy(sigma->0) = -90.34612528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1847337E-02 (-0.3491386E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0451714 magnetization
Broyden mixing:
rms(total) = 0.24519E-02 rms(broyden)= 0.24497E-02
rms(prec ) = 0.47776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7940
5.3516 2.6584 2.3277 1.2203 1.2203 0.9391 1.1117 1.1117 0.9997 0.9997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2932.90422549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51688736
PAW double counting = 5739.78773523 -5678.34858693
entropy T*S EENTRO = 0.02566120
eigenvalues EBANDS = -560.95544045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33943177 eV
energy without entropy = -90.36509297 energy(sigma->0) = -90.34798550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1615475E-02 (-0.1387585E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0455503 magnetization
Broyden mixing:
rms(total) = 0.11304E-02 rms(broyden)= 0.11299E-02
rms(prec ) = 0.25380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9236
6.1641 3.0340 2.5479 2.0228 0.9952 0.9952 1.1353 1.1353 0.9231 1.1035
1.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2932.89885815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50873489
PAW double counting = 5739.32054376 -5677.88109098
entropy T*S EENTRO = 0.02563155
eigenvalues EBANDS = -560.95454562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34104724 eV
energy without entropy = -90.36667879 energy(sigma->0) = -90.34959109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.9844531E-03 (-0.1000408E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0454723 magnetization
Broyden mixing:
rms(total) = 0.72956E-03 rms(broyden)= 0.72938E-03
rms(prec ) = 0.12006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0112
6.9813 3.5131 2.4352 2.4352 1.3238 1.3238 1.0013 1.0013 1.1219 1.1219
0.9379 0.9379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2932.95615073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50723302
PAW double counting = 5740.81446162 -5679.37551957
entropy T*S EENTRO = 0.02565026
eigenvalues EBANDS = -560.89624360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34203170 eV
energy without entropy = -90.36768196 energy(sigma->0) = -90.35058178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2671728E-03 (-0.2714430E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0454608 magnetization
Broyden mixing:
rms(total) = 0.46016E-03 rms(broyden)= 0.45995E-03
rms(prec ) = 0.68015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0201
7.2679 3.8545 2.4254 2.4254 1.6576 1.2839 1.2839 1.0012 1.0012 1.1036
1.1036 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2932.92287094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50490416
PAW double counting = 5740.46889534 -5679.02952221
entropy T*S EENTRO = 0.02565293
eigenvalues EBANDS = -560.92789547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34229887 eV
energy without entropy = -90.36795180 energy(sigma->0) = -90.35084985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.9699664E-04 (-0.6349109E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0454375 magnetization
Broyden mixing:
rms(total) = 0.18986E-03 rms(broyden)= 0.18973E-03
rms(prec ) = 0.32801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0703
7.6398 4.2843 2.5466 2.3434 2.2369 1.3444 1.3444 1.0012 1.0012 1.1275
1.1275 1.0577 0.9647 0.9647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2932.92048788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50560773
PAW double counting = 5741.13673512 -5679.69739438
entropy T*S EENTRO = 0.02564267
eigenvalues EBANDS = -560.93103643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34239587 eV
energy without entropy = -90.36803854 energy(sigma->0) = -90.35094342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.5245670E-04 (-0.7159840E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0454070 magnetization
Broyden mixing:
rms(total) = 0.17404E-03 rms(broyden)= 0.17395E-03
rms(prec ) = 0.23201E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0779
7.7404 4.7815 2.8363 2.5229 1.8645 1.6233 1.3493 1.3493 1.0011 1.0011
1.1038 1.1038 0.9779 0.9779 0.9349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2932.92236904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50605851
PAW double counting = 5741.12756938 -5679.68828842
entropy T*S EENTRO = 0.02564315
eigenvalues EBANDS = -560.92959922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34244832 eV
energy without entropy = -90.36809148 energy(sigma->0) = -90.35099604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1232351E-04 (-0.1632152E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0454108 magnetization
Broyden mixing:
rms(total) = 0.58495E-04 rms(broyden)= 0.58430E-04
rms(prec ) = 0.10004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0857
7.8076 4.8869 2.8955 2.6426 2.1860 1.4766 1.4766 1.4284 1.4284 1.0018
1.0018 1.1204 1.1204 1.0341 0.9321 0.9321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2932.92149019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50590918
PAW double counting = 5740.83662842 -5679.39732457
entropy T*S EENTRO = 0.02564667
eigenvalues EBANDS = -560.93036746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34246065 eV
energy without entropy = -90.36810731 energy(sigma->0) = -90.35100954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.5801945E-05 (-0.1180874E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0454108 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.90338611
-Hartree energ DENC = -2932.92149210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50586764
PAW double counting = 5740.73479997 -5679.29554132
entropy T*S EENTRO = 0.02564710
eigenvalues EBANDS = -560.93028504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34246645 eV
energy without entropy = -90.36811355 energy(sigma->0) = -90.35101548
--------------------------------------------------------------------------------------------------------
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 -79.6588 2 -79.5586 3 -79.6818 4 -79.6764 5 -93.1309
6 -93.0600 7 -92.9935 8 -92.5362 9 -39.7091 10 -39.6807
11 -39.5770 12 -39.5878 13 -39.5220 14 -39.5245 15 -39.5642
16 -39.4228 17 -39.5115 18 -44.0564
E-fermi : -5.7087 XC(G=0): -2.6434 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2798 2.00000
2 -23.9814 2.00000
3 -23.6215 2.00000
4 -23.3090 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.674 -16.754 -0.046 -0.019 0.009 0.058 0.023 -0.012
-16.754 20.558 0.058 0.024 -0.012 -0.074 -0.030 0.015
-0.046 0.058 -10.251 0.018 -0.042 12.662 -0.024 0.056
-0.019 0.024 0.018 -10.249 0.063 -0.024 12.660 -0.084
0.009 -0.012 -0.042 0.063 -10.329 0.056 -0.084 12.767
0.058 -0.074 12.662 -0.024 0.056 -15.560 0.032 -0.075
0.023 -0.030 -0.024 12.660 -0.084 0.032 -15.558 0.113
-0.012 0.015 0.056 -0.084 12.767 -0.075 0.113 -15.701
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.159 0.065 -0.033 0.064 0.026 -0.013
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0.159 0.149 2.281 -0.035 0.082 0.290 -0.025 0.057
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-0.013 -0.006 0.057 -0.087 0.398 0.016 -0.024 0.073
------------------------ 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 -95.61691 1134.09193 -77.57372 -48.95451 -96.23758 -659.00823
Hartree 693.85099 1505.37302 733.69638 -32.89760 -58.25112 -472.77520
E(xc) -204.50962 -203.36178 -204.53805 -0.06347 -0.08900 -0.40317
Local -1191.60037 -3175.61584 -1252.40906 76.33306 151.04008 1118.15066
n-local 16.35280 16.48868 16.37609 -0.40953 -0.28219 0.23355
augment 8.10824 5.56376 8.15863 0.38412 0.17811 0.50670
Kinetic 763.35047 706.97872 766.28298 5.82755 3.41845 12.66949
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5313479 -2.9484643 -2.4736912 0.2196296 -0.2232454 -0.6261991
in kB -4.0556682 -4.7239627 -3.9632920 0.3518856 -0.3576787 -1.0032820
external PRESSURE = -4.2476410 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
-----------------------------------------------------------------------------------------------
-.466E+02 0.189E+03 0.601E+02 0.504E+02 -.208E+03 -.677E+02 -.381E+01 0.189E+02 0.759E+01 0.130E-03 -.681E-04 0.430E-04
-.347E+02 -.377E+02 0.134E+03 0.208E+02 0.336E+02 -.143E+03 0.140E+02 0.375E+01 0.906E+01 0.244E-03 0.551E-04 0.119E-03
0.385E+02 0.694E+02 -.161E+03 -.284E+02 -.741E+02 0.175E+03 -.102E+02 0.469E+01 -.133E+02 -.422E-04 -.206E-03 0.412E-04
0.408E+02 -.134E+03 0.286E+02 -.216E+02 0.114E+03 -.528E+02 -.191E+02 0.203E+02 0.241E+02 0.216E-03 0.634E-04 -.827E-04
0.112E+03 0.142E+03 -.641E+01 -.114E+03 -.144E+03 0.598E+01 0.238E+01 0.222E+01 0.480E+00 -.286E-03 0.713E-04 0.350E-03
-.165E+03 0.598E+02 0.350E+02 0.169E+03 -.605E+02 -.352E+02 -.380E+01 0.723E+00 0.203E+00 0.405E-03 -.490E-04 -.562E-04
0.100E+03 -.574E+02 -.148E+03 -.102E+03 0.594E+02 0.150E+03 0.183E+01 -.221E+01 -.222E+01 0.178E-03 -.104E-03 -.231E-03
-.470E+02 -.146E+03 0.548E+02 0.479E+02 0.150E+03 -.553E+02 -.777E+00 -.381E+01 0.554E+00 0.239E-04 0.307E-03 0.386E-04
0.881E+01 0.434E+02 -.258E+02 -.878E+01 -.460E+02 0.275E+02 -.395E-01 0.264E+01 -.175E+01 -.179E-04 -.203E-04 -.966E-05
0.451E+02 0.155E+02 0.271E+02 -.476E+02 -.154E+02 -.290E+02 0.247E+01 -.736E-01 0.195E+01 -.198E-04 -.277E-04 0.248E-04
-.320E+02 0.246E+02 0.374E+02 0.334E+02 -.260E+02 -.398E+02 -.138E+01 0.143E+01 0.249E+01 0.343E-04 -.420E-04 0.112E-04
-.452E+02 0.223E+01 -.280E+02 0.472E+02 -.179E+01 0.303E+02 -.201E+01 -.397E+00 -.233E+01 0.214E-04 -.276E-04 -.253E-04
0.497E+02 -.614E+01 -.162E+02 -.528E+02 0.613E+01 0.164E+02 0.314E+01 -.159E-01 -.191E+00 -.849E-05 -.199E-04 0.133E-05
-.827E+01 -.173E+02 -.475E+02 0.963E+01 0.182E+02 0.503E+02 -.138E+01 -.882E+00 -.273E+01 0.979E-05 0.468E-06 -.643E-06
0.253E+02 -.309E+02 0.238E+02 -.283E+02 0.322E+02 -.244E+02 0.284E+01 -.130E+01 0.518E+00 0.483E-04 0.398E-04 0.292E-04
-.268E+02 -.215E+02 0.330E+02 0.288E+02 0.223E+02 -.354E+02 -.186E+01 -.778E+00 0.236E+01 -.909E-05 0.497E-04 0.136E-04
-.279E+02 -.293E+02 -.236E+02 0.291E+02 0.304E+02 0.263E+02 -.115E+01 -.108E+01 -.266E+01 -.348E-04 0.334E-04 -.343E-04
0.307E+02 -.102E+03 -.100E+01 -.326E+02 0.110E+03 0.787E+00 0.191E+01 -.803E+01 0.223E+00 0.839E-04 -.185E-03 -.513E-05
-----------------------------------------------------------------------------------------------
0.169E+02 -.360E+02 -.244E+02 -.497E-13 0.284E-13 0.444E-13 -.169E+02 0.360E+02 0.244E+02 0.976E-03 -.130E-03 0.227E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66446 2.37966 4.85608 0.049392 0.080807 -0.047961
5.26299 4.82101 3.85044 0.024467 -0.326845 0.030921
3.24078 3.63540 6.77587 -0.066222 0.006522 0.044980
3.19591 6.10727 5.89297 0.020827 0.208292 -0.097379
3.28855 2.35687 5.74777 -0.019014 0.048046 0.052580
5.86764 3.37957 4.34470 0.029054 0.032469 -0.044091
2.69905 5.14201 7.13604 -0.023777 -0.156117 0.092569
5.36794 6.46013 3.80500 0.121434 0.113993 0.061620
3.30142 1.11169 6.56176 -0.004130 -0.000172 -0.002405
2.11611 2.39170 4.82787 -0.007324 0.008918 0.007741
6.51537 2.71096 3.18613 0.000561 -0.013057 0.002260
6.83608 3.57977 5.46866 -0.071791 0.043462 -0.061918
1.21256 5.15062 7.23051 -0.031350 -0.028893 0.036453
3.33288 5.55699 8.41445 -0.017291 -0.026123 0.060728
4.04520 7.07433 3.56062 -0.153687 0.022947 -0.095770
6.26507 6.83259 2.67702 0.104553 0.037506 -0.060700
5.93219 6.98606 5.08072 0.055502 0.030002 0.012409
2.95666 7.04854 5.89398 -0.011205 -0.081757 0.007963
-----------------------------------------------------------------------------------
total drift: 0.029934 -0.012587 -0.000224
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3424664483 eV
energy without entropy= -90.3681135475 energy(sigma->0) = -90.35101548
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.214
2 1.233 2.978 0.005 4.215
3 1.233 2.979 0.005 4.217
4 1.244 2.954 0.010 4.208
5 0.671 0.958 0.308 1.937
6 0.670 0.955 0.306 1.931
7 0.674 0.964 0.303 1.941
8 0.687 0.981 0.208 1.877
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.118
User time (sec): 157.290
System time (sec): 0.828
Elapsed time (sec): 158.275
Maximum memory used (kb): 891960.
Average memory used (kb): N/A
Minor page faults: 144074
Major page faults: 0
Voluntary context switches: 2802