iterations/neb0_image07_iter72_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:50:12
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 0.470 0.221 0.486- 6 1.64 5 1.64
2 0.551 0.463 0.403- 6 1.63 8 1.63
3 0.330 0.354 0.676- 7 1.64 5 1.64
4 0.369 0.588 0.549- 7 1.64 8 1.65
5 0.332 0.224 0.575- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.599 0.313 0.444- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.299 0.516 0.679- 13 1.49 14 1.49 3 1.64 4 1.64
8 0.502 0.610 0.455- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.327 0.103 0.659- 5 1.48
10 0.217 0.233 0.482- 5 1.48
11 0.662 0.256 0.322- 6 1.48
12 0.692 0.325 0.559- 6 1.49
13 0.152 0.539 0.671- 7 1.49
14 0.355 0.571 0.806- 7 1.49
15 0.350 0.817 0.421- 18 0.76
16 0.482 0.684 0.328- 8 1.48
17 0.604 0.680 0.539- 8 1.49
18 0.316 0.776 0.475- 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)
0.470270170 0.220561980 0.486432410
0.551243740 0.463296370 0.403454030
0.329881790 0.354491630 0.675753710
0.368625150 0.587989510 0.549268260
0.332110510 0.224494750 0.575074920
0.599144290 0.312636590 0.443774460
0.298757960 0.515727880 0.679340120
0.502349150 0.610263300 0.455097690
0.326752050 0.103033180 0.659183570
0.217461240 0.232899200 0.481716450
0.661936640 0.255628000 0.322423930
0.692048560 0.325074440 0.558962390
0.152223950 0.538957350 0.670827330
0.354886270 0.570550150 0.805742460
0.350448070 0.816740710 0.421475500
0.481810520 0.684193410 0.328105540
0.603774370 0.680138440 0.538994730
0.316361720 0.775841080 0.475430450
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)
0.47027017 0.22056198 0.48643241
0.55124374 0.46329637 0.40345403
0.32988179 0.35449163 0.67575371
0.36862515 0.58798951 0.54926826
0.33211051 0.22449475 0.57507492
0.59914429 0.31263659 0.44377446
0.29875796 0.51572788 0.67934012
0.50234915 0.61026330 0.45509769
0.32675205 0.10303318 0.65918357
0.21746124 0.23289920 0.48171645
0.66193664 0.25562800 0.32242393
0.69204856 0.32507444 0.55896239
0.15222395 0.53895735 0.67082733
0.35488627 0.57055015 0.80574246
0.35044807 0.81674071 0.42147550
0.48181052 0.68419341 0.32810554
0.60377437 0.68013844 0.53899473
0.31636172 0.77584108 0.47543045
position of ions in cartesian coordinates (Angst):
4.70270170 2.20561980 4.86432410
5.51243740 4.63296370 4.03454030
3.29881790 3.54491630 6.75753710
3.68625150 5.87989510 5.49268260
3.32110510 2.24494750 5.75074920
5.99144290 3.12636590 4.43774460
2.98757960 5.15727880 6.79340120
5.02349150 6.10263300 4.55097690
3.26752050 1.03033180 6.59183570
2.17461240 2.32899200 4.81716450
6.61936640 2.55628000 3.22423930
6.92048560 3.25074440 5.58962390
1.52223950 5.38957350 6.70827330
3.54886270 5.70550150 8.05742460
3.50448070 8.16740710 4.21475500
4.81810520 6.84193410 3.28105540
6.03774370 6.80138440 5.38994730
3.16361720 7.75841080 4.75430450
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3785432E+03 (-0.1428636E+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 = 1130.78140604
-Hartree energ DENC = -2919.35381453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47071360
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00131860
eigenvalues EBANDS = -266.08124864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.54319306 eV
energy without entropy = 378.54187447 energy(sigma->0) = 378.54275353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3741395E+03 (-0.3608960E+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 = 1130.78140604
-Hartree energ DENC = -2919.35381453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47071360
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00542507
eigenvalues EBANDS = -640.22483218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.40371600 eV
energy without entropy = 4.39829093 energy(sigma->0) = 4.40190765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1008280E+03 (-0.1005030E+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 = 1130.78140604
-Hartree energ DENC = -2919.35381453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47071360
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01504407
eigenvalues EBANDS = -741.06244134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.42427417 eV
energy without entropy = -96.43931824 energy(sigma->0) = -96.42928886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4485215E+01 (-0.4474703E+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 = 1130.78140604
-Hartree energ DENC = -2919.35381453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47071360
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01965641
eigenvalues EBANDS = -745.55226883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.90948932 eV
energy without entropy = -100.92914573 energy(sigma->0) = -100.91604145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8807400E-01 (-0.8803645E-01)
number of electron 50.0000061 magnetization
augmentation part 2.7006909 magnetization
Broyden mixing:
rms(total) = 0.22822E+01 rms(broyden)= 0.22813E+01
rms(prec ) = 0.27830E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -2919.35381453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47071360
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01927011
eigenvalues EBANDS = -745.63995653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99756332 eV
energy without entropy = -101.01683343 energy(sigma->0) = -101.00398669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8648831E+01 (-0.3068926E+01)
number of electron 50.0000051 magnetization
augmentation part 2.1356210 magnetization
Broyden mixing:
rms(total) = 0.11954E+01 rms(broyden)= 0.11951E+01
rms(prec ) = 0.13282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
1.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -3021.61480987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.25018637
PAW double counting = 3175.76737194 -3114.16840645
entropy T*S EENTRO = 0.02016757
eigenvalues EBANDS = -640.01979862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.34873184 eV
energy without entropy = -92.36889941 energy(sigma->0) = -92.35545436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8821839E+00 (-0.1668179E+00)
number of electron 50.0000049 magnetization
augmentation part 2.0477453 magnetization
Broyden mixing:
rms(total) = 0.48234E+00 rms(broyden)= 0.48227E+00
rms(prec ) = 0.58717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2812
1.1110 1.4514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -3048.95104917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.44219717
PAW double counting = 4929.86195517 -4868.40026017
entropy T*S EENTRO = 0.01713513
eigenvalues EBANDS = -613.85308329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.46654793 eV
energy without entropy = -91.48368307 energy(sigma->0) = -91.47225964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3846937E+00 (-0.5571039E-01)
number of electron 50.0000050 magnetization
augmentation part 2.0668339 magnetization
Broyden mixing:
rms(total) = 0.16261E+00 rms(broyden)= 0.16260E+00
rms(prec ) = 0.22299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
2.1882 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -3065.01171552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.74168745
PAW double counting = 5714.84968389 -5653.40185354
entropy T*S EENTRO = 0.01505801
eigenvalues EBANDS = -598.69127178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08185427 eV
energy without entropy = -91.09691228 energy(sigma->0) = -91.08687361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8469305E-01 (-0.1339431E-01)
number of electron 50.0000050 magnetization
augmentation part 2.0692931 magnetization
Broyden mixing:
rms(total) = 0.42678E-01 rms(broyden)= 0.42657E-01
rms(prec ) = 0.87137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5966
2.4661 1.0984 1.0984 1.7235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -3080.98965397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73475361
PAW double counting = 6020.92039677 -5959.52678271
entropy T*S EENTRO = 0.01482170
eigenvalues EBANDS = -583.56725386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99716122 eV
energy without entropy = -91.01198292 energy(sigma->0) = -91.00210179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9683556E-02 (-0.4959825E-02)
number of electron 50.0000049 magnetization
augmentation part 2.0583692 magnetization
Broyden mixing:
rms(total) = 0.31534E-01 rms(broyden)= 0.31522E-01
rms(prec ) = 0.54254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6306
2.4612 2.4612 0.9357 1.1476 1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -3091.58255725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14798281
PAW double counting = 6037.12404840 -5975.74597158
entropy T*S EENTRO = 0.01507996
eigenvalues EBANDS = -573.36261725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98747767 eV
energy without entropy = -91.00255763 energy(sigma->0) = -90.99250432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4487675E-02 (-0.1313797E-02)
number of electron 50.0000050 magnetization
augmentation part 2.0654271 magnetization
Broyden mixing:
rms(total) = 0.14076E-01 rms(broyden)= 0.14068E-01
rms(prec ) = 0.30082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6414
2.7658 2.2400 0.9310 1.1517 1.1517 1.6080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -3092.51441585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04029655
PAW double counting = 5950.60423229 -5889.17858930
entropy T*S EENTRO = 0.01494361
eigenvalues EBANDS = -572.37498987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99196534 eV
energy without entropy = -91.00690895 energy(sigma->0) = -90.99694655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3072424E-02 (-0.3775151E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0677656 magnetization
Broyden mixing:
rms(total) = 0.15361E-01 rms(broyden)= 0.15360E-01
rms(prec ) = 0.23600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7279
3.3445 2.6474 1.8094 1.0125 1.0125 1.1346 1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -3095.24742244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11901284
PAW double counting = 5962.89371501 -5901.46068905
entropy T*S EENTRO = 0.01488880
eigenvalues EBANDS = -569.73110016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99503777 eV
energy without entropy = -91.00992657 energy(sigma->0) = -91.00000070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3800717E-02 (-0.3371546E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0628224 magnetization
Broyden mixing:
rms(total) = 0.60156E-02 rms(broyden)= 0.60072E-02
rms(prec ) = 0.10510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7730
4.1358 2.4996 2.2571 1.1105 1.1105 0.9845 1.0429 1.0429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -3097.16502921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15549356
PAW double counting = 5971.48327173 -5910.05650752
entropy T*S EENTRO = 0.01497771
eigenvalues EBANDS = -567.84760197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99883848 eV
energy without entropy = -91.01381619 energy(sigma->0) = -91.00383105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2334485E-02 (-0.5576098E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0623710 magnetization
Broyden mixing:
rms(total) = 0.59239E-02 rms(broyden)= 0.59232E-02
rms(prec ) = 0.84586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9246
5.5080 2.6832 2.4047 1.5363 1.1055 1.1055 0.9238 1.0271 1.0271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -3097.90744069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17491423
PAW double counting = 5980.89550076 -5919.46913748
entropy T*S EENTRO = 0.01497953
eigenvalues EBANDS = -567.12654654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00117297 eV
energy without entropy = -91.01615250 energy(sigma->0) = -91.00616615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2872112E-02 (-0.3852527E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0628604 magnetization
Broyden mixing:
rms(total) = 0.34947E-02 rms(broyden)= 0.34940E-02
rms(prec ) = 0.48763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9610
6.2325 2.7402 2.3759 2.0664 0.9498 0.9498 1.1065 1.1065 1.0410 1.0410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -3098.12855123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17044772
PAW double counting = 5976.10521312 -5914.67976217
entropy T*S EENTRO = 0.01498421
eigenvalues EBANDS = -566.90293395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00404508 eV
energy without entropy = -91.01902929 energy(sigma->0) = -91.00903982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1175836E-02 (-0.4393308E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0647561 magnetization
Broyden mixing:
rms(total) = 0.31110E-02 rms(broyden)= 0.31087E-02
rms(prec ) = 0.40275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0359
6.7649 3.2586 2.6158 1.9352 1.5386 1.0797 1.0797 1.1374 1.1374 0.9241
0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -3097.87663035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15042539
PAW double counting = 5967.90627510 -5906.47700935
entropy T*S EENTRO = 0.01496967
eigenvalues EBANDS = -567.13980861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00522092 eV
energy without entropy = -91.02019059 energy(sigma->0) = -91.01021081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.5592005E-03 (-0.1095455E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0641219 magnetization
Broyden mixing:
rms(total) = 0.12109E-02 rms(broyden)= 0.12102E-02
rms(prec ) = 0.15262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0446
7.1655 3.6192 2.6486 2.2895 1.7693 1.0665 1.0665 1.0952 1.0952 0.9061
0.9068 0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -3097.96392727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15571913
PAW double counting = 5972.66287548 -5911.23525058
entropy T*S EENTRO = 0.01497409
eigenvalues EBANDS = -567.05672819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00578012 eV
energy without entropy = -91.02075421 energy(sigma->0) = -91.01077148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1906130E-03 (-0.2908410E-05)
number of electron 50.0000050 magnetization
augmentation part 2.0639278 magnetization
Broyden mixing:
rms(total) = 0.58687E-03 rms(broyden)= 0.58664E-03
rms(prec ) = 0.76576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0270
7.4060 3.9770 2.5911 2.3387 1.7787 1.0850 1.0850 1.1005 1.1005 0.9071
0.9071 1.0372 1.0372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -3097.92491268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15381217
PAW double counting = 5973.03574319 -5911.60805944
entropy T*S EENTRO = 0.01497655
eigenvalues EBANDS = -567.09408775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00597073 eV
energy without entropy = -91.02094728 energy(sigma->0) = -91.01096291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5138282E-04 (-0.4878389E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0638286 magnetization
Broyden mixing:
rms(total) = 0.19155E-03 rms(broyden)= 0.19121E-03
rms(prec ) = 0.31844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0509
7.6646 4.3928 2.6017 2.6017 1.8232 1.5822 1.0986 1.0986 1.1361 1.1361
0.9029 0.9029 0.8856 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -3097.92660859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15412211
PAW double counting = 5973.20353299 -5911.77604051
entropy T*S EENTRO = 0.01498113
eigenvalues EBANDS = -567.09256647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00602211 eV
energy without entropy = -91.02100324 energy(sigma->0) = -91.01101582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5058417E-04 (-0.5591708E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0638085 magnetization
Broyden mixing:
rms(total) = 0.21781E-03 rms(broyden)= 0.21774E-03
rms(prec ) = 0.28557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0529
7.8225 4.7673 2.7944 2.6408 1.8295 1.8295 1.0818 1.0818 1.1054 1.1054
1.0348 1.0348 0.9313 0.9313 0.8022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -3097.92056862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15401661
PAW double counting = 5973.30708238 -5911.87962473
entropy T*S EENTRO = 0.01498130
eigenvalues EBANDS = -567.09851688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00607270 eV
energy without entropy = -91.02105400 energy(sigma->0) = -91.01106647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1321457E-04 (-0.1478937E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0637987 magnetization
Broyden mixing:
rms(total) = 0.17084E-03 rms(broyden)= 0.17083E-03
rms(prec ) = 0.21021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0714
7.9520 4.9705 2.8090 2.8090 2.0593 2.0593 1.1388 1.1388 1.2345 1.2345
1.0691 1.0691 0.9176 0.9176 0.8816 0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -3097.92259196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15418107
PAW double counting = 5973.41349258 -5911.98605894
entropy T*S EENTRO = 0.01497873
eigenvalues EBANDS = -567.09664463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00608591 eV
energy without entropy = -91.02106465 energy(sigma->0) = -91.01107882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5560898E-05 (-0.1474372E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0637987 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.78140604
-Hartree energ DENC = -3097.92574442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15434471
PAW double counting = 5973.40393162 -5911.97650719
entropy T*S EENTRO = 0.01497653
eigenvalues EBANDS = -567.09364995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00609147 eV
energy without entropy = -91.02106801 energy(sigma->0) = -91.01108365
--------------------------------------------------------------------------------------------------------
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 -79.6922 2 -79.6403 3 -79.7372 4 -79.7437 5 -93.1112
6 -93.0595 7 -93.1890 8 -93.1353 9 -39.7002 10 -39.6805
11 -39.7001 12 -39.6486 13 -39.7272 14 -39.7380 15 -40.2834
16 -39.6468 17 -39.6716 18 -40.4046
E-fermi : -5.7322 XC(G=0): -2.5721 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3668 2.00000
2 -23.8225 2.00000
3 -23.8123 2.00000
4 -23.2458 2.00000
5 -14.3061 2.00000
6 -13.0791 2.00000
7 -13.0341 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.761 20.567 0.057 0.028 -0.005 -0.072 -0.035 0.006
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-0.022 0.028 0.011 -10.252 0.062 -0.015 12.665 -0.082
0.004 -0.005 -0.038 0.062 -10.344 0.051 -0.082 12.788
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total augmentation occupancy for first ion, spin component: 1
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0.160 0.147 2.276 -0.028 0.078 0.284 -0.016 0.053
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-0.006 -0.003 0.053 -0.084 0.410 0.015 -0.023 0.076
------------------------ 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 56.22069 1270.40788 -195.84932 -62.86692 -50.48276 -731.64422
Hartree 776.25233 1712.33304 609.33611 -51.87005 -37.60475 -475.78931
E(xc) -204.90821 -204.24439 -205.10731 -0.08164 -0.11656 -0.64902
Local -1412.28568 -3541.76599 -1000.98966 115.46812 85.32785 1183.33488
n-local 14.51472 14.61781 16.15505 0.46571 0.52208 0.26120
augment 7.69024 6.96021 7.78313 -0.06905 -0.00506 0.78063
Kinetic 753.37536 734.60838 757.91623 -2.67692 2.10700 24.09951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6075020 0.4499956 -3.2227085 -1.6307466 -0.2521955 0.3936592
in kB -2.5755033 0.7209728 -5.1633506 -2.6127453 -0.4040620 0.6307119
external PRESSURE = -2.3392937 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
-----------------------------------------------------------------------------------------------
-.371E+02 0.198E+03 0.685E+02 0.387E+02 -.217E+03 -.775E+02 -.153E+01 0.184E+02 0.902E+01 -.215E-04 -.353E-03 -.165E-03
-.114E+03 -.413E+02 0.171E+03 0.114E+03 0.422E+02 -.190E+03 0.183E+00 -.875E+00 0.191E+02 -.732E-04 0.201E-03 -.226E-03
0.680E+02 0.683E+02 -.194E+03 -.623E+02 -.747E+02 0.213E+03 -.562E+01 0.633E+01 -.188E+02 -.245E-03 0.277E-03 -.368E-03
0.929E+02 -.149E+03 0.119E+00 -.105E+03 0.158E+03 -.693E+01 0.118E+02 -.905E+01 0.681E+01 0.125E-04 0.176E-04 0.912E-04
0.120E+03 0.141E+03 -.118E+02 -.122E+03 -.143E+03 0.115E+02 0.283E+01 0.209E+01 0.316E+00 0.214E-03 -.443E-03 -.504E-03
-.174E+03 0.780E+02 0.398E+02 0.177E+03 -.778E+02 -.397E+02 -.301E+01 -.272E+00 -.134E+00 -.339E-03 0.621E-04 -.645E-04
0.108E+03 -.847E+02 -.141E+03 -.110E+03 0.859E+02 0.143E+03 0.190E+01 -.119E+01 -.235E+01 0.719E-04 0.714E-03 -.306E-03
-.800E+02 -.157E+03 0.559E+02 0.832E+02 0.159E+03 -.574E+02 -.305E+01 -.192E+01 0.146E+01 -.310E-03 -.279E-03 0.121E-03
0.118E+02 0.424E+02 -.280E+02 -.119E+02 -.452E+02 0.299E+02 0.117E+00 0.267E+01 -.185E+01 -.839E-05 -.674E-04 -.135E-04
0.465E+02 0.142E+02 0.277E+02 -.491E+02 -.140E+02 -.298E+02 0.248E+01 -.173E+00 0.203E+01 -.649E-05 -.186E-04 -.168E-04
-.322E+02 0.231E+02 0.399E+02 0.336E+02 -.245E+02 -.425E+02 -.137E+01 0.121E+01 0.268E+01 0.305E-05 -.238E-04 -.396E-04
-.463E+02 0.625E+01 -.299E+02 0.484E+02 -.609E+01 0.324E+02 -.198E+01 -.291E+00 -.246E+01 0.225E-04 0.298E-05 0.258E-04
0.517E+02 -.143E+02 -.112E+02 -.549E+02 0.148E+02 0.110E+02 0.315E+01 -.495E+00 0.177E+00 0.612E-05 0.125E-04 0.159E-04
-.585E+01 -.228E+02 -.493E+02 0.708E+01 0.239E+02 0.519E+02 -.119E+01 -.117E+01 -.272E+01 -.102E-05 0.392E-04 0.967E-05
0.269E+01 -.309E+02 0.264E+02 -.812E+00 0.338E+02 -.298E+02 -.219E+01 -.269E+01 0.357E+01 0.121E-04 0.852E-05 0.338E-04
-.232E+01 -.314E+02 0.446E+02 0.178E+01 0.329E+02 -.473E+02 0.385E+00 -.158E+01 0.279E+01 0.392E-06 0.122E-04 -.587E-05
-.400E+02 -.329E+02 -.192E+02 0.422E+02 0.344E+02 0.210E+02 -.213E+01 -.150E+01 -.177E+01 -.357E-04 0.487E-05 0.109E-06
0.274E+02 -.196E+02 -.388E+01 -.298E+02 0.174E+02 0.724E+01 0.232E+01 0.272E+01 -.356E+01 0.327E-04 -.564E-05 0.294E-04
-----------------------------------------------------------------------------------------------
-.305E+01 -.122E+02 -.143E+02 0.355E-13 -.391E-13 0.755E-13 0.305E+01 0.122E+02 0.143E+02 -.665E-03 0.161E-03 -.138E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70270 2.20562 4.86432 0.040232 -0.100291 0.004778
5.51244 4.63296 4.03454 0.174643 0.015320 -0.099001
3.29882 3.54492 6.75754 0.011246 -0.019005 0.128102
3.68625 5.87990 5.49268 -0.018505 -0.049560 -0.006070
3.32111 2.24495 5.75075 0.005107 -0.049074 0.019272
5.99144 3.12637 4.43774 0.085900 -0.020372 -0.010101
2.98758 5.15728 6.79340 0.035863 0.036778 -0.085489
5.02349 6.10263 4.55098 0.107830 -0.038726 -0.028335
3.26752 1.03033 6.59184 0.007996 -0.102238 0.053395
2.17461 2.32899 4.81716 -0.131753 -0.009573 -0.098945
6.61937 2.55628 3.22424 0.034609 -0.175062 0.028173
6.92049 3.25074 5.58962 0.120675 -0.134804 0.074076
1.52224 5.38957 6.70827 -0.021523 0.017930 -0.032107
3.54886 5.70550 8.05742 0.035882 -0.024141 -0.028859
3.50448 8.16741 4.21475 -0.309061 0.242593 0.154160
4.81811 6.84193 3.28106 -0.163918 -0.034424 0.109556
6.03774 6.80138 5.38995 0.067352 -0.072938 0.008380
3.16362 7.75841 4.75430 -0.082573 0.517588 -0.190987
-----------------------------------------------------------------------------------
total drift: 0.007144 0.015108 -0.007794
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0060914744 eV
energy without entropy= -91.0210680089 energy(sigma->0) = -91.01108365
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.217
2 1.237 2.984 0.005 4.227
3 1.237 2.973 0.005 4.215
4 1.234 2.979 0.005 4.218
5 0.674 0.963 0.308 1.945
6 0.674 0.968 0.314 1.956
7 0.673 0.957 0.307 1.936
8 0.674 0.957 0.308 1.938
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.18 15.76 1.26 26.19
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 157.791
User time (sec): 157.015
System time (sec): 0.776
Elapsed time (sec): 157.937
Maximum memory used (kb): 890920.
Average memory used (kb): N/A
Minor page faults: 169224
Major page faults: 0
Voluntary context switches: 2181