./iterations/neb0_image08_iter252_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 08:16:05
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 0.473 0.223 0.494- 5 1.64 6 1.64
2 0.591 0.455 0.424- 6 1.64 8 1.64
3 0.315 0.351 0.673- 7 1.65 5 1.65
4 0.370 0.572 0.529- 7 1.64 8 1.65
5 0.332 0.218 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.295 0.453- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.514 0.666- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.510 0.596 0.446- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.333 0.099 0.665- 5 1.48
10 0.221 0.211 0.478- 5 1.49
11 0.663 0.232 0.328- 6 1.48
12 0.711 0.281 0.565- 6 1.49
13 0.157 0.553 0.658- 7 1.48
14 0.367 0.570 0.786- 7 1.49
15 0.312 0.914 0.475- 18 0.75
16 0.472 0.652 0.314- 8 1.49
17 0.597 0.688 0.526- 8 1.49
18 0.274 0.850 0.475- 15 0.75
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)
0.472737160 0.222597340 0.493807090
0.590540650 0.454752330 0.423540550
0.315078190 0.350549430 0.672605520
0.369588280 0.571954280 0.528615880
0.331829110 0.217668080 0.576934070
0.613680060 0.295099240 0.452785490
0.299744350 0.514262110 0.665643510
0.510240900 0.596019930 0.446475270
0.333120010 0.098668770 0.665433540
0.220548100 0.211442270 0.478263020
0.663155290 0.231539800 0.328276860
0.710762270 0.280710480 0.564524710
0.156756430 0.552843430 0.658092400
0.367120950 0.569563790 0.786147850
0.312098570 0.914329090 0.474792460
0.472113200 0.652497990 0.314029480
0.597327560 0.687925910 0.525622880
0.273645150 0.850093620 0.475467140
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)
0.47273716 0.22259734 0.49380709
0.59054065 0.45475233 0.42354055
0.31507819 0.35054943 0.67260552
0.36958828 0.57195428 0.52861588
0.33182911 0.21766808 0.57693407
0.61368006 0.29509924 0.45278549
0.29974435 0.51426211 0.66564351
0.51024090 0.59601993 0.44647527
0.33312001 0.09866877 0.66543354
0.22054810 0.21144227 0.47826302
0.66315529 0.23153980 0.32827686
0.71076227 0.28071048 0.56452471
0.15675643 0.55284343 0.65809240
0.36712095 0.56956379 0.78614785
0.31209857 0.91432909 0.47479246
0.47211320 0.65249799 0.31402948
0.59732756 0.68792591 0.52562288
0.27364515 0.85009362 0.47546714
position of ions in cartesian coordinates (Angst):
4.72737160 2.22597340 4.93807090
5.90540650 4.54752330 4.23540550
3.15078190 3.50549430 6.72605520
3.69588280 5.71954280 5.28615880
3.31829110 2.17668080 5.76934070
6.13680060 2.95099240 4.52785490
2.99744350 5.14262110 6.65643510
5.10240900 5.96019930 4.46475270
3.33120010 0.98668770 6.65433540
2.20548100 2.11442270 4.78263020
6.63155290 2.31539800 3.28276860
7.10762270 2.80710480 5.64524710
1.56756430 5.52843430 6.58092400
3.67120950 5.69563790 7.86147850
3.12098570 9.14329090 4.74792460
4.72113200 6.52497990 3.14029480
5.97327560 6.87925910 5.25622880
2.73645150 8.50093620 4.75467140
--------------------------------------------------------------------------------------------------------
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) : 0.3744500E+03 (-0.1428504E+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 = 1079.06719314
-Hartree energ DENC = -2869.67196026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10007019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00501024
eigenvalues EBANDS = -267.77508414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.45004716 eV
energy without entropy = 374.44503692 energy(sigma->0) = 374.44837708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3705415E+03 (-0.3581392E+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 = 1079.06719314
-Hartree energ DENC = -2869.67196026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10007019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00183517
eigenvalues EBANDS = -638.31345802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.90849822 eV
energy without entropy = 3.90666304 energy(sigma->0) = 3.90788649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1006792E+03 (-0.1003563E+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 = 1079.06719314
-Hartree energ DENC = -2869.67196026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10007019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01457373
eigenvalues EBANDS = -739.00537484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.77068005 eV
energy without entropy = -96.78525378 energy(sigma->0) = -96.77553796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4515675E+01 (-0.4503217E+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 = 1079.06719314
-Hartree energ DENC = -2869.67196026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10007019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01715675
eigenvalues EBANDS = -743.52363257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28635476 eV
energy without entropy = -101.30351151 energy(sigma->0) = -101.29207367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8715534E-01 (-0.8710557E-01)
number of electron 49.9999986 magnetization
augmentation part 2.7055859 magnetization
Broyden mixing:
rms(total) = 0.22777E+01 rms(broyden)= 0.22768E+01
rms(prec ) = 0.27809E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -2869.67196026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10007019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01683514
eigenvalues EBANDS = -743.61046630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37351010 eV
energy without entropy = -101.39034524 energy(sigma->0) = -101.37912181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8709347E+01 (-0.3103541E+01)
number of electron 49.9999986 magnetization
augmentation part 2.1371255 magnetization
Broyden mixing:
rms(total) = 0.11921E+01 rms(broyden)= 0.11918E+01
rms(prec ) = 0.13244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
1.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -2971.91413744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95378224
PAW double counting = 3165.50508368 -3103.90730212
entropy T*S EENTRO = 0.01964330
eigenvalues EBANDS = -638.02357747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66416347 eV
energy without entropy = -92.68380677 energy(sigma->0) = -92.67071124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8710815E+00 (-0.1725298E+00)
number of electron 49.9999986 magnetization
augmentation part 2.0507334 magnetization
Broyden mixing:
rms(total) = 0.48002E+00 rms(broyden)= 0.47996E+00
rms(prec ) = 0.58330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.1144 1.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -2998.54271737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15149350
PAW double counting = 4895.62236308 -4834.15645485
entropy T*S EENTRO = 0.01686392
eigenvalues EBANDS = -612.58697454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79308193 eV
energy without entropy = -91.80994584 energy(sigma->0) = -91.79870323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3754103E+00 (-0.5407269E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0689226 magnetization
Broyden mixing:
rms(total) = 0.16221E+00 rms(broyden)= 0.16220E+00
rms(prec ) = 0.22064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.1943 1.1132 1.1132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -3014.16345354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45877077
PAW double counting = 5673.84224045 -5612.38998038
entropy T*S EENTRO = 0.01478361
eigenvalues EBANDS = -597.88237691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41767166 eV
energy without entropy = -91.43245528 energy(sigma->0) = -91.42259954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8015219E-01 (-0.1325739E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0717875 magnetization
Broyden mixing:
rms(total) = 0.42008E-01 rms(broyden)= 0.41986E-01
rms(prec ) = 0.84434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
2.4460 1.1006 1.1006 1.6960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -3029.77879346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45684535
PAW double counting = 5975.35356512 -5913.95350930
entropy T*S EENTRO = 0.01467146
eigenvalues EBANDS = -583.13264299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33751948 eV
energy without entropy = -91.35219094 energy(sigma->0) = -91.34240997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8123264E-02 (-0.4592074E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0607588 magnetization
Broyden mixing:
rms(total) = 0.30636E-01 rms(broyden)= 0.30624E-01
rms(prec ) = 0.52925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6661
2.5156 2.5156 0.9551 1.1721 1.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -3039.78012456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85269631
PAW double counting = 5988.99608702 -5927.61225626
entropy T*S EENTRO = 0.01518500
eigenvalues EBANDS = -573.50332805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32939621 eV
energy without entropy = -91.34458121 energy(sigma->0) = -91.33445788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4956864E-02 (-0.1539480E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0690428 magnetization
Broyden mixing:
rms(total) = 0.16074E-01 rms(broyden)= 0.16064E-01
rms(prec ) = 0.30293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6756
2.8337 1.9900 1.9900 0.9386 1.1507 1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -3040.81578772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74343289
PAW double counting = 5901.56626262 -5840.13205449
entropy T*S EENTRO = 0.01516252
eigenvalues EBANDS = -572.41371323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33435308 eV
energy without entropy = -91.34951559 energy(sigma->0) = -91.33940725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2757242E-02 (-0.2839811E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0690024 magnetization
Broyden mixing:
rms(total) = 0.11500E-01 rms(broyden)= 0.11499E-01
rms(prec ) = 0.19417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8183
3.7523 2.4836 2.1922 1.1688 1.1688 0.9309 1.0316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -3043.76704697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84972800
PAW double counting = 5926.17174913 -5864.73739773
entropy T*S EENTRO = 0.01516775
eigenvalues EBANDS = -569.57165483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33711032 eV
energy without entropy = -91.35227807 energy(sigma->0) = -91.34216624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3728766E-02 (-0.2965637E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0647835 magnetization
Broyden mixing:
rms(total) = 0.59007E-02 rms(broyden)= 0.58941E-02
rms(prec ) = 0.97109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8371
4.2540 2.3763 2.3763 1.3795 0.9652 1.0643 1.1404 1.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -3045.76413884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88641145
PAW double counting = 5933.68249931 -5872.25299773
entropy T*S EENTRO = 0.01527847
eigenvalues EBANDS = -567.61023608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34083909 eV
energy without entropy = -91.35611756 energy(sigma->0) = -91.34593191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3052538E-02 (-0.8681386E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0665927 magnetization
Broyden mixing:
rms(total) = 0.25296E-02 rms(broyden)= 0.25269E-02
rms(prec ) = 0.48103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9759
5.7532 2.7234 2.3422 1.7493 0.9298 1.0451 1.0451 1.0975 1.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -3045.86015076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86736596
PAW double counting = 5929.85761027 -5868.42404976
entropy T*S EENTRO = 0.01530201
eigenvalues EBANDS = -567.50231368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34389162 eV
energy without entropy = -91.35919363 energy(sigma->0) = -91.34899229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1520433E-02 (-0.1725742E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0662833 magnetization
Broyden mixing:
rms(total) = 0.17438E-02 rms(broyden)= 0.17435E-02
rms(prec ) = 0.30879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9561
6.1328 2.7770 2.1504 2.1504 0.9546 0.9546 1.1503 1.1503 1.0701 1.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -3046.09548134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87157232
PAW double counting = 5931.72055863 -5870.28946736
entropy T*S EENTRO = 0.01530678
eigenvalues EBANDS = -567.27024542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34541206 eV
energy without entropy = -91.36071884 energy(sigma->0) = -91.35051432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1058593E-02 (-0.1267348E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0665562 magnetization
Broyden mixing:
rms(total) = 0.97222E-03 rms(broyden)= 0.97123E-03
rms(prec ) = 0.17410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0655
6.9738 3.3932 2.5896 1.9852 1.5098 1.1487 1.1487 0.9414 0.9414 1.0443
1.0443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -3046.01445667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86348373
PAW double counting = 5928.32990512 -5866.89732304
entropy T*S EENTRO = 0.01527927
eigenvalues EBANDS = -567.34570340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34647065 eV
energy without entropy = -91.36174992 energy(sigma->0) = -91.35156374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.4548098E-03 (-0.4097066E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0664007 magnetization
Broyden mixing:
rms(total) = 0.96777E-03 rms(broyden)= 0.96759E-03
rms(prec ) = 0.13085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0379
7.1467 3.5195 2.5563 2.1823 1.7694 1.1427 1.1427 0.9232 0.9705 0.9705
1.0656 1.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -3046.05305115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86602308
PAW double counting = 5930.08610168 -5868.65416261
entropy T*S EENTRO = 0.01528136
eigenvalues EBANDS = -567.30946215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34692546 eV
energy without entropy = -91.36220682 energy(sigma->0) = -91.35201925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1583771E-03 (-0.1811437E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0663515 magnetization
Broyden mixing:
rms(total) = 0.36800E-03 rms(broyden)= 0.36765E-03
rms(prec ) = 0.53611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1331
7.5342 4.3584 2.5977 2.5977 1.7734 1.1410 1.1410 1.1681 1.1681 1.3255
0.9584 0.9834 0.9834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -3046.01700451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86429361
PAW double counting = 5928.83215565 -5867.39994416
entropy T*S EENTRO = 0.01529393
eigenvalues EBANDS = -567.34422270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34708384 eV
energy without entropy = -91.36237777 energy(sigma->0) = -91.35218182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.8596226E-04 (-0.1358415E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0663113 magnetization
Broyden mixing:
rms(total) = 0.38598E-03 rms(broyden)= 0.38578E-03
rms(prec ) = 0.49565E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0814
7.6846 4.4614 2.6443 2.4663 1.8615 1.1556 1.1556 1.4823 1.1523 1.1523
0.9489 0.9489 1.0126 1.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -3046.00741589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86406643
PAW double counting = 5928.87976126 -5867.44760675
entropy T*S EENTRO = 0.01529639
eigenvalues EBANDS = -567.35361558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34716980 eV
energy without entropy = -91.36246619 energy(sigma->0) = -91.35226860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1233966E-04 (-0.1771155E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0662717 magnetization
Broyden mixing:
rms(total) = 0.20912E-03 rms(broyden)= 0.20908E-03
rms(prec ) = 0.27949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1136
7.7744 4.7312 2.6274 2.6274 1.9502 1.6341 1.6341 1.2051 1.2051 1.1792
1.1792 0.9449 1.0424 0.9849 0.9849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -3046.01976354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86483160
PAW double counting = 5929.32289092 -5867.89089907
entropy T*S EENTRO = 0.01529226
eigenvalues EBANDS = -567.34187864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34718214 eV
energy without entropy = -91.36247440 energy(sigma->0) = -91.35227956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1540146E-04 (-0.5520468E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0662201 magnetization
Broyden mixing:
rms(total) = 0.31979E-03 rms(broyden)= 0.31956E-03
rms(prec ) = 0.40474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0871
7.9519 5.0355 3.0338 2.6382 1.9545 1.9545 1.2814 1.2814 1.1627 1.1627
1.1303 1.1303 0.9377 0.9377 0.9004 0.9004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -3046.02378943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86505685
PAW double counting = 5929.19321113 -5867.76129560
entropy T*S EENTRO = 0.01528494
eigenvalues EBANDS = -567.33800976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34719754 eV
energy without entropy = -91.36248249 energy(sigma->0) = -91.35229252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8856528E-06 (-0.1062711E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0662201 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.06719314
-Hartree energ DENC = -3046.02012122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86482976
PAW double counting = 5929.11330524 -5867.68132939
entropy T*S EENTRO = 0.01528797
eigenvalues EBANDS = -567.34151513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34719843 eV
energy without entropy = -91.36248640 energy(sigma->0) = -91.35229442
--------------------------------------------------------------------------------------------------------
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 -79.7347 2 -79.7326 3 -79.7108 4 -79.7295 5 -93.1325
6 -93.1479 7 -93.1497 8 -93.1720 9 -39.6775 10 -39.6532
11 -39.6840 12 -39.6584 13 -39.7152 14 -39.7159 15 -40.4569
16 -39.6707 17 -39.6624 18 -40.4539
E-fermi : -5.7125 XC(G=0): -2.5989 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3415 2.00000
2 -23.8165 2.00000
3 -23.8007 2.00000
4 -23.2561 2.00000
5 -14.3316 2.00000
6 -13.1204 2.00000
7 -13.0675 2.00000
8 -11.1120 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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-16.773 20.582 0.041 0.026 0.000 -0.052 -0.033 -0.000
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-0.021 0.026 0.010 -10.255 0.061 -0.014 12.668 -0.081
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total augmentation occupancy for first ion, spin component: 1
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-0.000 -0.000 0.051 -0.083 0.431 0.014 -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 265.13349 1209.01318 -395.08154 -43.23124 -57.70094 -705.55167
Hartree 930.78557 1662.20060 453.02502 -36.72265 -40.21530 -458.97729
E(xc) -204.55306 -204.01020 -204.98881 0.07823 -0.03897 -0.59707
Local -1771.50008 -3428.08935 -651.18645 82.79114 96.24349 1141.36772
n-local 14.74714 13.76306 15.51792 -0.73905 0.15698 0.98094
augment 7.54829 7.03067 8.05360 0.02927 0.04033 0.72806
Kinetic 747.69280 729.95014 764.20622 -1.98992 1.42077 21.56606
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6128009 -2.6088561 -2.9209721 0.2157724 -0.0936279 -0.4832600
in kB -4.1861704 -4.1798501 -4.6799153 0.3457057 -0.1500085 -0.7742683
external PRESSURE = -4.3486453 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
-----------------------------------------------------------------------------------------------
-.309E+02 0.178E+03 0.637E+02 0.308E+02 -.192E+03 -.722E+02 0.480E-01 0.132E+02 0.845E+01 0.134E-03 -.162E-03 -.803E-04
-.165E+03 -.537E+02 0.119E+03 0.176E+03 0.573E+02 -.130E+03 -.111E+02 -.349E+01 0.104E+02 0.301E-03 0.227E-03 -.442E-03
0.955E+02 0.583E+02 -.191E+03 -.955E+02 -.644E+02 0.211E+03 -.780E-01 0.610E+01 -.199E+02 -.224E-03 0.108E-03 0.138E-03
0.101E+03 -.147E+03 0.413E+02 -.115E+03 0.154E+03 -.525E+02 0.140E+02 -.676E+01 0.111E+02 -.258E-03 0.287E-03 -.169E-03
0.113E+03 0.141E+03 -.130E+02 -.115E+03 -.144E+03 0.128E+02 0.233E+01 0.251E+01 0.286E+00 -.295E-03 -.332E-03 0.128E-04
-.164E+03 0.886E+02 0.387E+02 0.168E+03 -.903E+02 -.388E+02 -.302E+01 0.170E+01 0.296E-01 0.163E-03 0.121E-02 -.343E-03
0.100E+03 -.974E+02 -.134E+03 -.102E+03 0.994E+02 0.136E+03 0.136E+01 -.203E+01 -.198E+01 0.157E-03 0.601E-03 -.348E-03
-.661E+02 -.156E+03 0.726E+02 0.669E+02 0.159E+03 -.733E+02 -.852E+00 -.311E+01 0.732E+00 0.787E-04 -.919E-03 0.549E-05
0.906E+01 0.411E+02 -.306E+02 -.903E+01 -.437E+02 0.325E+02 -.276E-01 0.259E+01 -.192E+01 -.272E-04 -.779E-04 0.344E-04
0.440E+02 0.162E+02 0.287E+02 -.463E+02 -.163E+02 -.308E+02 0.236E+01 0.143E+00 0.210E+01 -.404E-04 -.165E-04 -.728E-05
-.280E+02 0.254E+02 0.409E+02 0.291E+02 -.268E+02 -.436E+02 -.107E+01 0.138E+01 0.271E+01 0.113E-04 0.325E-04 -.459E-04
-.436E+02 0.133E+02 -.290E+02 0.457E+02 -.136E+02 0.315E+02 -.207E+01 0.307E+00 -.238E+01 0.267E-04 0.501E-04 0.113E-04
0.497E+02 -.190E+02 -.107E+02 -.529E+02 0.198E+02 0.105E+02 0.310E+01 -.848E+00 0.181E+00 0.747E-05 0.249E-04 0.197E-04
-.931E+01 -.244E+02 -.484E+02 0.107E+02 0.256E+02 0.510E+02 -.144E+01 -.118E+01 -.259E+01 0.623E-05 0.528E-04 0.355E-04
-.948E+00 -.147E+02 0.655E+01 0.359E+01 0.191E+02 -.661E+01 -.260E+01 -.434E+01 0.502E-01 0.244E-04 -.246E-04 0.210E-04
0.432E+01 -.277E+02 0.468E+02 -.507E+01 0.289E+02 -.495E+02 0.837E+00 -.121E+01 0.283E+01 0.149E-04 -.198E-04 -.101E-04
-.337E+02 -.378E+02 -.164E+02 0.356E+02 0.397E+02 0.180E+02 -.183E+01 -.194E+01 -.167E+01 -.314E-04 -.228E-04 -.142E-04
0.229E+02 0.847E+01 0.577E+01 -.256E+02 -.129E+02 -.574E+01 0.262E+01 0.437E+01 -.443E-01 0.497E-04 -.396E-05 0.245E-04
-----------------------------------------------------------------------------------------------
-.259E+01 -.745E+01 -.833E+01 -.107E-13 -.373E-13 0.648E-13 0.258E+01 0.742E+01 0.834E+01 0.970E-04 0.102E-02 -.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72737 2.22597 4.93807 0.022490 -0.086973 -0.043502
5.90541 4.54752 4.23541 -0.005869 0.109488 -0.028639
3.15078 3.50549 6.72606 -0.039967 0.014303 0.003176
3.69588 5.71954 5.28616 0.093110 0.016259 -0.026316
3.31829 2.17668 5.76934 -0.079599 -0.002501 0.076126
6.13680 2.95099 4.52785 0.005028 0.029400 -0.026265
2.99744 5.14262 6.65644 0.014158 -0.030948 -0.012303
5.10241 5.96020 4.46475 -0.050620 0.043754 -0.004534
3.33120 0.98669 6.65434 0.002472 -0.005634 0.042311
2.20548 2.11442 4.78263 -0.013823 0.011983 -0.006938
6.63155 2.31540 3.28277 0.015191 -0.010297 -0.031448
7.10762 2.80710 5.64525 0.028544 -0.002527 0.031384
1.56756 5.52843 6.58092 -0.073276 -0.029120 0.052370
3.67121 5.69564 7.86148 0.002381 0.019935 0.008960
3.12099 9.14329 4.74792 0.042819 0.064758 -0.011088
4.72113 6.52498 3.14029 0.091904 -0.029359 0.057408
5.97328 6.87926 5.25623 -0.011097 -0.037199 -0.069765
2.73645 8.50094 4.75467 -0.043845 -0.075323 -0.010935
-----------------------------------------------------------------------------------
total drift: -0.018097 -0.036397 0.005273
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3471984267 eV
energy without entropy= -91.3624864010 energy(sigma->0) = -91.35229442
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.984 0.005 4.222
2 1.233 2.981 0.004 4.219
3 1.237 2.970 0.005 4.213
4 1.237 2.973 0.005 4.215
5 0.673 0.959 0.309 1.940
6 0.671 0.958 0.312 1.941
7 0.674 0.959 0.306 1.938
8 0.672 0.952 0.305 1.929
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.74 1.25 26.16
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): 157.524
User time (sec): 156.592
System time (sec): 0.932
Elapsed time (sec): 157.790
Maximum memory used (kb): 887152.
Average memory used (kb): N/A
Minor page faults: 169181
Major page faults: 0
Voluntary context switches: 3471