./iterations/neb0_image07_iter158_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:51:29
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.242 0.492- 6 1.64 5 1.65
2 0.600 0.467 0.419- 6 1.64 8 1.66
3 0.307 0.348 0.682- 5 1.65 7 1.65
4 0.354 0.546 0.508- 8 1.65 7 1.65
5 0.332 0.222 0.578- 9 1.48 10 1.48 1 1.65 3 1.65
6 0.616 0.307 0.452- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.291 0.511 0.657- 14 1.50 13 1.50 4 1.65 3 1.65
8 0.496 0.595 0.440- 17 1.48 16 1.49 4 1.65 2 1.66
9 0.341 0.100 0.661- 5 1.48
10 0.221 0.215 0.479- 5 1.48
11 0.664 0.235 0.330- 6 1.49
12 0.713 0.282 0.564- 6 1.50
13 0.146 0.549 0.658- 7 1.50
14 0.371 0.587 0.759- 7 1.50
15 0.349 0.890 0.490- 18 0.76
16 0.451 0.657 0.312- 8 1.49
17 0.568 0.691 0.527- 8 1.48
18 0.318 0.830 0.525- 15 0.76
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)
0.471179270 0.241636290 0.492016740
0.599924760 0.467260260 0.419294680
0.307005310 0.348017450 0.681595010
0.354262060 0.545768810 0.508249390
0.332072100 0.221876270 0.577795050
0.615897850 0.306982210 0.451503810
0.291363100 0.510762000 0.656553240
0.495900080 0.595076260 0.440022870
0.341116120 0.100206280 0.661182840
0.221412320 0.214650460 0.479065650
0.664184340 0.235249630 0.329871230
0.712695390 0.281622670 0.563754210
0.146006250 0.548621280 0.658234580
0.370710380 0.587034240 0.758770480
0.349327780 0.889881580 0.489704660
0.451137950 0.656624060 0.311946140
0.567733640 0.690860420 0.526878180
0.318157310 0.830387650 0.524619100
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)
0.47117927 0.24163629 0.49201674
0.59992476 0.46726026 0.41929468
0.30700531 0.34801745 0.68159501
0.35426206 0.54576881 0.50824939
0.33207210 0.22187627 0.57779505
0.61589785 0.30698221 0.45150381
0.29136310 0.51076200 0.65655324
0.49590008 0.59507626 0.44002287
0.34111612 0.10020628 0.66118284
0.22141232 0.21465046 0.47906565
0.66418434 0.23524963 0.32987123
0.71269539 0.28162267 0.56375421
0.14600625 0.54862128 0.65823458
0.37071038 0.58703424 0.75877048
0.34932778 0.88988158 0.48970466
0.45113795 0.65662406 0.31194614
0.56773364 0.69086042 0.52687818
0.31815731 0.83038765 0.52461910
position of ions in cartesian coordinates (Angst):
4.71179270 2.41636290 4.92016740
5.99924760 4.67260260 4.19294680
3.07005310 3.48017450 6.81595010
3.54262060 5.45768810 5.08249390
3.32072100 2.21876270 5.77795050
6.15897850 3.06982210 4.51503810
2.91363100 5.10762000 6.56553240
4.95900080 5.95076260 4.40022870
3.41116120 1.00206280 6.61182840
2.21412320 2.14650460 4.79065650
6.64184340 2.35249630 3.29871230
7.12695390 2.81622670 5.63754210
1.46006250 5.48621280 6.58234580
3.70710380 5.87034240 7.58770480
3.49327780 8.89881580 4.89704660
4.51137950 6.56624060 3.11946140
5.67733640 6.90860420 5.26878180
3.18157310 8.30387650 5.24619100
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1336
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3705736E+03 (-0.1431211E+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 = 1104.82165959
-Hartree energ DENC = -2897.89733614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10561520
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00089478
eigenvalues EBANDS = -269.18208566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.57356576 eV
energy without entropy = 370.57267099 energy(sigma->0) = 370.57326750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3673228E+03 (-0.3547826E+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 = 1104.82165959
-Hartree energ DENC = -2897.89733614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10561520
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00751139
eigenvalues EBANDS = -636.51152595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.25074208 eV
energy without entropy = 3.24323069 energy(sigma->0) = 3.24823828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9950888E+02 (-0.9918272E+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 = 1104.82165959
-Hartree energ DENC = -2897.89733614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10561520
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01624500
eigenvalues EBANDS = -736.02914413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.25814250 eV
energy without entropy = -96.27438749 energy(sigma->0) = -96.26355750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4667758E+01 (-0.4656230E+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 = 1104.82165959
-Hartree energ DENC = -2897.89733614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10561520
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01994674
eigenvalues EBANDS = -740.70060434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.92590097 eV
energy without entropy = -100.94584770 energy(sigma->0) = -100.93254988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9767470E-01 (-0.9760315E-01)
number of electron 50.0000137 magnetization
augmentation part 2.6872257 magnetization
Broyden mixing:
rms(total) = 0.22490E+01 rms(broyden)= 0.22481E+01
rms(prec ) = 0.27503E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -2897.89733614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10561520
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01966886
eigenvalues EBANDS = -740.79800117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.02357566 eV
energy without entropy = -101.04324453 energy(sigma->0) = -101.03013195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8534700E+01 (-0.3045734E+01)
number of electron 50.0000119 magnetization
augmentation part 2.1199552 magnetization
Broyden mixing:
rms(total) = 0.11787E+01 rms(broyden)= 0.11783E+01
rms(prec ) = 0.13099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
1.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -2998.72354337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87183767
PAW double counting = 3132.63042447 -3070.99054824
entropy T*S EENTRO = 0.02117111
eigenvalues EBANDS = -636.75502760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.48887517 eV
energy without entropy = -92.51004628 energy(sigma->0) = -92.49593221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8302261E+00 (-0.1727054E+00)
number of electron 50.0000117 magnetization
augmentation part 2.0340308 magnetization
Broyden mixing:
rms(total) = 0.47710E+00 rms(broyden)= 0.47704E+00
rms(prec ) = 0.58048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
1.1167 1.4288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -3024.75784978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.00306334
PAW double counting = 4810.58270496 -4749.05662756
entropy T*S EENTRO = 0.01841615
eigenvalues EBANDS = -611.90516694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65864904 eV
energy without entropy = -91.67706519 energy(sigma->0) = -91.66478776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3665264E+00 (-0.5232029E-01)
number of electron 50.0000117 magnetization
augmentation part 2.0537672 magnetization
Broyden mixing:
rms(total) = 0.16432E+00 rms(broyden)= 0.16431E+00
rms(prec ) = 0.22306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.1997 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -3040.03953198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.26886517
PAW double counting = 5553.23734887 -5491.71678458
entropy T*S EENTRO = 0.01545274
eigenvalues EBANDS = -597.51428369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29212268 eV
energy without entropy = -91.30757542 energy(sigma->0) = -91.29727359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8156129E-01 (-0.1295003E-01)
number of electron 50.0000117 magnetization
augmentation part 2.0557582 magnetization
Broyden mixing:
rms(total) = 0.42033E-01 rms(broyden)= 0.42012E-01
rms(prec ) = 0.84414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5596
2.4160 1.0960 1.0960 1.6304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -3055.81066232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26888546
PAW double counting = 5851.24840297 -5789.78120090
entropy T*S EENTRO = 0.01450695
eigenvalues EBANDS = -582.60730433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21056139 eV
energy without entropy = -91.22506834 energy(sigma->0) = -91.21539704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8386889E-02 (-0.4008602E-02)
number of electron 50.0000116 magnetization
augmentation part 2.0458715 magnetization
Broyden mixing:
rms(total) = 0.28914E-01 rms(broyden)= 0.28903E-01
rms(prec ) = 0.52387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6584
2.4966 2.4966 0.9617 1.1685 1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -3065.12886705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63339568
PAW double counting = 5864.42674698 -5802.97316592
entropy T*S EENTRO = 0.01455325
eigenvalues EBANDS = -573.63164822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20217450 eV
energy without entropy = -91.21672775 energy(sigma->0) = -91.20702558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4278535E-02 (-0.1148090E-02)
number of electron 50.0000117 magnetization
augmentation part 2.0525489 magnetization
Broyden mixing:
rms(total) = 0.14172E-01 rms(broyden)= 0.14164E-01
rms(prec ) = 0.29553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6077
2.7060 2.1100 1.5231 0.9659 1.1708 1.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -3066.86860129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56385895
PAW double counting = 5786.26136657 -5724.76302497
entropy T*S EENTRO = 0.01463017
eigenvalues EBANDS = -571.87149324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20645303 eV
energy without entropy = -91.22108320 energy(sigma->0) = -91.21132975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2421021E-02 (-0.2171600E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0516658 magnetization
Broyden mixing:
rms(total) = 0.91369E-02 rms(broyden)= 0.91363E-02
rms(prec ) = 0.19158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7746
3.5775 2.5410 2.0141 1.1481 1.1481 0.9654 1.0281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -3069.48863277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65845071
PAW double counting = 5805.06049227 -5743.56320075
entropy T*S EENTRO = 0.01446726
eigenvalues EBANDS = -569.34726156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20887405 eV
energy without entropy = -91.22334131 energy(sigma->0) = -91.21369647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.4034212E-02 (-0.1796761E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0505639 magnetization
Broyden mixing:
rms(total) = 0.51523E-02 rms(broyden)= 0.51497E-02
rms(prec ) = 0.96601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
3.7353 2.4697 2.1659 0.9373 1.1123 1.1123 1.1017 1.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -3071.41590483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67600477
PAW double counting = 5801.17432313 -5739.67184130
entropy T*S EENTRO = 0.01437332
eigenvalues EBANDS = -567.44667414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21290826 eV
energy without entropy = -91.22728159 energy(sigma->0) = -91.21769937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2286983E-02 (-0.3745405E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0509305 magnetization
Broyden mixing:
rms(total) = 0.29908E-02 rms(broyden)= 0.29898E-02
rms(prec ) = 0.61996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8624
5.0647 2.4837 2.4837 0.9205 1.0561 1.2267 1.2267 1.1498 1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -3071.77133595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67777336
PAW double counting = 5803.72082837 -5742.21873895
entropy T*S EENTRO = 0.01452222
eigenvalues EBANDS = -567.09505507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21519525 eV
energy without entropy = -91.22971746 energy(sigma->0) = -91.22003599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2363814E-02 (-0.3750638E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0499770 magnetization
Broyden mixing:
rms(total) = 0.29007E-02 rms(broyden)= 0.28993E-02
rms(prec ) = 0.44343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9019
5.8999 2.7644 2.2432 1.9072 0.9376 0.9376 1.1163 1.1163 1.0483 1.0483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -3072.23656679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68709531
PAW double counting = 5809.71435186 -5748.21589968
entropy T*S EENTRO = 0.01457215
eigenvalues EBANDS = -566.63792270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21755906 eV
energy without entropy = -91.23213121 energy(sigma->0) = -91.22241645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1068057E-02 (-0.9980560E-05)
number of electron 50.0000116 magnetization
augmentation part 2.0503183 magnetization
Broyden mixing:
rms(total) = 0.12028E-02 rms(broyden)= 0.12025E-02
rms(prec ) = 0.22152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0649
6.9580 3.3209 2.5960 2.0159 1.4095 0.9498 0.9498 1.1518 1.1518 1.1051
1.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -3072.16364604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67618202
PAW double counting = 5805.80316389 -5744.30351926
entropy T*S EENTRO = 0.01453254
eigenvalues EBANDS = -566.70215105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21862712 eV
energy without entropy = -91.23315966 energy(sigma->0) = -91.22347130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.8467122E-03 (-0.1432750E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0507175 magnetization
Broyden mixing:
rms(total) = 0.14910E-02 rms(broyden)= 0.14900E-02
rms(prec ) = 0.19482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0431
7.1343 3.6409 2.6355 2.0269 1.7813 1.0847 1.0847 1.1488 1.1488 0.9417
0.9448 0.9448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -3072.12670673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67282448
PAW double counting = 5805.13472727 -5743.63413325
entropy T*S EENTRO = 0.01449285
eigenvalues EBANDS = -566.73748925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21947383 eV
energy without entropy = -91.23396668 energy(sigma->0) = -91.22430478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1678652E-03 (-0.3530090E-05)
number of electron 50.0000116 magnetization
augmentation part 2.0504430 magnetization
Broyden mixing:
rms(total) = 0.65802E-03 rms(broyden)= 0.65750E-03
rms(prec ) = 0.85297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9670
7.2533 3.7091 2.5489 2.3071 1.6809 1.1401 1.1401 1.1376 1.1376 1.0059
1.0059 0.9320 0.5725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -3072.13385885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67385281
PAW double counting = 5805.32128794 -5743.82113313
entropy T*S EENTRO = 0.01454571
eigenvalues EBANDS = -566.73114696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21964170 eV
energy without entropy = -91.23418740 energy(sigma->0) = -91.22449026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.4622813E-04 (-0.1735775E-05)
number of electron 50.0000116 magnetization
augmentation part 2.0504421 magnetization
Broyden mixing:
rms(total) = 0.67012E-03 rms(broyden)= 0.66980E-03
rms(prec ) = 0.87848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9701
7.5335 4.0933 2.5859 2.3347 1.8063 1.1409 1.1409 1.1437 1.1437 0.9485
0.9960 0.9960 0.8591 0.8591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -3072.11422013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67273150
PAW double counting = 5804.89735996 -5743.39698713
entropy T*S EENTRO = 0.01455896
eigenvalues EBANDS = -566.74994187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21968792 eV
energy without entropy = -91.23424688 energy(sigma->0) = -91.22454091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.3777515E-04 (-0.4866138E-06)
number of electron 50.0000116 magnetization
augmentation part 2.0504359 magnetization
Broyden mixing:
rms(total) = 0.42466E-03 rms(broyden)= 0.42458E-03
rms(prec ) = 0.56416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9813
7.6276 4.4599 2.6338 2.6338 1.8796 1.0970 1.0970 1.1670 1.1670 1.1229
1.1229 0.9101 0.9101 0.9457 0.9457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -3072.11115372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67280284
PAW double counting = 5805.18798274 -5743.68769562
entropy T*S EENTRO = 0.01454641
eigenvalues EBANDS = -566.75301913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21972570 eV
energy without entropy = -91.23427210 energy(sigma->0) = -91.22457450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.3200914E-04 (-0.1132370E-05)
number of electron 50.0000116 magnetization
augmentation part 2.0504723 magnetization
Broyden mixing:
rms(total) = 0.36999E-03 rms(broyden)= 0.36949E-03
rms(prec ) = 0.47433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9861
7.8188 4.7729 2.9077 2.4580 1.8501 1.6703 0.9876 0.9876 1.1621 1.1621
1.1526 1.1526 0.9968 0.9968 0.9166 0.7843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -3072.10981447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67270902
PAW double counting = 5805.05248785 -5743.55206099
entropy T*S EENTRO = 0.01452221
eigenvalues EBANDS = -566.75441213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21975771 eV
energy without entropy = -91.23427992 energy(sigma->0) = -91.22459844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7871864E-05 (-0.2558069E-06)
number of electron 50.0000116 magnetization
augmentation part 2.0504723 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.82165959
-Hartree energ DENC = -3072.11529856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67312619
PAW double counting = 5805.24252475 -5743.74217493
entropy T*S EENTRO = 0.01453506
eigenvalues EBANDS = -566.74928887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21976558 eV
energy without entropy = -91.23430064 energy(sigma->0) = -91.22461060
--------------------------------------------------------------------------------------------------------
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 -79.6675 2 -79.7455 3 -79.6830 4 -79.7761 5 -93.1317
6 -93.1461 7 -93.2425 8 -93.2159 9 -39.7331 10 -39.6600
11 -39.5600 12 -39.5663 13 -39.7573 14 -39.7445 15 -40.5633
16 -39.7276 17 -39.7659 18 -40.5745
E-fermi : -5.7170 XC(G=0): -2.5811 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3520 2.00000
2 -23.8119 2.00000
3 -23.7523 2.00000
4 -23.2369 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.680 -16.762 -0.022 -0.022 -0.004 0.028 0.028 0.005
-16.762 20.567 0.028 0.028 0.005 -0.036 -0.036 -0.006
-0.022 0.028 -10.234 0.013 -0.042 12.639 -0.018 0.056
-0.022 0.028 0.013 -10.243 0.061 -0.018 12.652 -0.081
-0.004 0.005 -0.042 0.061 -10.350 0.056 -0.081 12.795
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0.028 -0.036 -0.018 12.652 -0.081 0.024 -15.546 0.109
0.005 -0.006 0.056 -0.081 12.795 -0.075 0.109 -15.738
total augmentation occupancy for first ion, spin component: 1
3.021 0.580 0.079 0.073 0.014 0.032 0.030 0.005
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0.005 0.002 0.057 -0.083 0.429 0.016 -0.023 0.082
------------------------ 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 339.67731 1121.25989 -356.11764 -51.91933 -127.07067 -705.51773
Hartree 989.97228 1600.42887 481.71133 -44.39937 -82.65401 -459.45503
E(xc) -204.24852 -203.87846 -204.63433 0.05584 -0.15434 -0.64379
Local -1904.55554 -3283.43632 -715.02565 99.18683 203.80274 1141.09492
n-local 15.20851 15.21831 14.56622 -0.85418 0.30437 1.33180
augment 7.34396 6.99216 7.91723 0.03243 0.11856 0.69662
Kinetic 744.66550 732.67408 761.20106 -1.47712 5.76559 22.08839
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4034603 -3.2084178 -2.8487316 0.6251120 0.1122277 -0.4048145
in kB -7.0551243 -5.1404542 -4.5641732 1.0015402 0.1798087 -0.6485847
external PRESSURE = -5.5865839 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
-----------------------------------------------------------------------------------------------
-.311E+02 0.173E+03 0.655E+02 0.295E+02 -.182E+03 -.746E+02 0.144E+01 0.903E+01 0.923E+01 -.225E-03 -.643E-03 -.279E-03
-.187E+03 -.706E+02 0.113E+03 0.204E+03 0.779E+02 -.123E+03 -.165E+02 -.705E+01 0.988E+01 0.384E-04 -.600E-04 -.183E-03
0.956E+02 0.635E+02 -.215E+03 -.971E+02 -.708E+02 0.239E+03 0.143E+01 0.746E+01 -.240E+02 0.746E-04 0.122E-03 -.366E-03
0.125E+03 -.117E+03 0.766E+02 -.141E+03 0.114E+03 -.924E+02 0.153E+02 0.242E+01 0.159E+02 -.428E-03 0.187E-03 -.153E-03
0.102E+03 0.153E+03 -.112E+02 -.105E+03 -.155E+03 0.110E+02 0.281E+01 0.278E+01 0.647E-01 0.593E-03 -.490E-03 -.704E-03
-.166E+03 0.905E+02 0.347E+02 0.169E+03 -.932E+02 -.350E+02 -.255E+01 0.221E+01 0.246E+00 -.567E-03 -.220E-03 0.298E-04
0.102E+03 -.109E+03 -.131E+03 -.102E+03 0.112E+03 0.133E+03 0.410E+00 -.209E+01 -.118E+01 0.745E-04 0.804E-03 -.412E-03
-.537E+02 -.160E+03 0.721E+02 0.537E+02 0.164E+03 -.720E+02 0.125E+00 -.425E+01 -.245E+00 -.400E-03 -.453E-04 0.120E-03
0.623E+01 0.427E+02 -.287E+02 -.601E+01 -.455E+02 0.306E+02 -.192E+00 0.267E+01 -.185E+01 0.171E-04 -.112E-03 -.183E-04
0.438E+02 0.191E+02 0.291E+02 -.463E+02 -.193E+02 -.312E+02 0.237E+01 0.154E+00 0.214E+01 0.695E-05 -.294E-04 -.310E-04
-.276E+02 0.274E+02 0.396E+02 0.286E+02 -.288E+02 -.421E+02 -.102E+01 0.155E+01 0.256E+01 0.846E-06 -.684E-04 -.711E-04
-.423E+02 0.154E+02 -.285E+02 0.441E+02 -.157E+02 0.307E+02 -.199E+01 0.573E+00 -.228E+01 0.253E-04 -.128E-04 0.496E-04
0.486E+02 -.194E+02 -.124E+02 -.514E+02 0.201E+02 0.124E+02 0.302E+01 -.781E+00 -.371E-01 -.105E-04 0.454E-04 0.304E-04
-.116E+02 -.298E+02 -.450E+02 0.131E+02 0.312E+02 0.471E+02 -.164E+01 -.159E+01 -.209E+01 0.280E-05 0.956E-04 0.301E-04
-.163E+01 -.190E+02 0.132E+02 0.358E+01 0.227E+02 -.154E+02 -.204E+01 -.391E+01 0.229E+01 0.591E-04 0.236E-04 0.173E-04
0.676E+01 -.293E+02 0.462E+02 -.749E+01 0.305E+02 -.490E+02 0.103E+01 -.134E+01 0.270E+01 -.188E-04 0.636E-04 -.492E-04
-.298E+02 -.403E+02 -.190E+02 0.314E+02 0.425E+02 0.210E+02 -.159E+01 -.208E+01 -.188E+01 -.540E-04 0.844E-04 0.262E-04
0.183E+02 0.648E+00 -.895E+01 -.203E+02 -.434E+01 0.111E+02 0.207E+01 0.388E+01 -.229E+01 0.505E-04 -.320E-05 0.378E-04
-----------------------------------------------------------------------------------------------
-.241E+01 -.959E+01 -.914E+01 0.782E-13 -.533E-13 -.622E-13 0.241E+01 0.962E+01 0.913E+01 -.760E-03 -.258E-03 -.193E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71179 2.41636 4.92017 -0.190867 -0.143645 0.158715
5.99925 4.67260 4.19295 -0.297230 0.291825 -0.009553
3.07005 3.48017 6.81595 -0.028508 0.226904 -0.011718
3.54262 5.45769 5.08249 -0.039452 0.099463 0.133346
3.32072 2.21876 5.77795 0.226270 0.142125 -0.098584
6.15898 3.06982 4.51504 0.120288 -0.435717 0.001032
2.91363 5.10762 6.56553 -0.034980 0.020236 0.121756
4.95900 5.95076 4.40023 0.081418 -0.243483 -0.201646
3.41116 1.00206 6.61183 0.037479 -0.100292 0.049487
2.21412 2.14650 4.79066 -0.072424 -0.030432 -0.021667
6.64184 2.35250 3.29871 -0.053026 0.168294 0.000846
7.12695 2.81623 5.63754 -0.147482 0.256488 -0.110690
1.46006 5.48621 6.58235 0.270831 -0.078475 -0.022216
3.70710 5.87034 7.58770 -0.166434 -0.203472 -0.025847
3.49328 8.89882 4.89705 -0.085056 -0.159413 0.091308
4.51138 6.56624 3.11946 0.309536 -0.133431 -0.062215
5.67734 6.90860 5.26878 0.016109 0.135147 0.115508
3.18157 8.30388 5.24619 0.053528 0.187877 -0.107861
-----------------------------------------------------------------------------------
total drift: 0.000446 0.031198 -0.013880
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2197655802 eV
energy without entropy= -91.2343006371 energy(sigma->0) = -91.22461060
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.982 0.004 4.218
2 1.236 2.965 0.005 4.207
3 1.241 2.958 0.006 4.205
4 1.239 2.967 0.005 4.212
5 0.673 0.955 0.302 1.930
6 0.669 0.951 0.308 1.927
7 0.674 0.950 0.296 1.920
8 0.674 0.949 0.297 1.921
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.150 0.001 0.000 0.151
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.156 0.001 0.000 0.157
16 0.151 0.001 0.000 0.152
17 0.153 0.001 0.000 0.154
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.68 1.22 26.07
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 159.577
User time (sec): 158.777
System time (sec): 0.800
Elapsed time (sec): 159.743
Maximum memory used (kb): 893284.
Average memory used (kb): N/A
Minor page faults: 141136
Major page faults: 0
Voluntary context switches: 2764