./iterations/neb0_image07_iter153_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:37:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.240 0.492- 6 1.64 5 1.64
2 0.598 0.468 0.419- 8 1.65 6 1.66
3 0.310 0.349 0.681- 7 1.65 5 1.66
4 0.355 0.550 0.512- 7 1.64 8 1.65
5 0.332 0.222 0.577- 9 1.49 10 1.49 1 1.64 3 1.66
6 0.615 0.307 0.451- 11 1.48 12 1.48 1 1.64 2 1.66
7 0.293 0.512 0.658- 14 1.50 13 1.50 4 1.64 3 1.65
8 0.497 0.596 0.441- 16 1.49 17 1.50 2 1.65 4 1.65
9 0.339 0.099 0.661- 5 1.49
10 0.220 0.216 0.479- 5 1.49
11 0.663 0.236 0.331- 6 1.48
12 0.711 0.285 0.563- 6 1.48
13 0.147 0.548 0.658- 7 1.50
14 0.371 0.587 0.761- 7 1.50
15 0.349 0.881 0.484- 18 0.74
16 0.449 0.661 0.316- 8 1.49
17 0.573 0.692 0.529- 8 1.50
18 0.319 0.823 0.519- 15 0.74
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)
0.471399280 0.240064380 0.492101270
0.598119110 0.468447290 0.419445630
0.309622430 0.349283700 0.680608630
0.354810000 0.549826230 0.511550860
0.332466230 0.222152500 0.577002500
0.615119280 0.306744370 0.451063110
0.292500260 0.511783950 0.658154550
0.496711930 0.596324580 0.440877180
0.338650000 0.099173430 0.660579900
0.219859200 0.215578100 0.479450160
0.663077660 0.235623370 0.330689030
0.710551200 0.285288130 0.562535590
0.147095580 0.548119520 0.657585830
0.370645300 0.586878680 0.761328940
0.349390670 0.881198380 0.484351600
0.448609370 0.661399360 0.316325530
0.572642660 0.691554840 0.528590130
0.318815860 0.823077010 0.518817430
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)
0.47139928 0.24006438 0.49210127
0.59811911 0.46844729 0.41944563
0.30962243 0.34928370 0.68060863
0.35481000 0.54982623 0.51155086
0.33246623 0.22215250 0.57700250
0.61511928 0.30674437 0.45106311
0.29250026 0.51178395 0.65815455
0.49671193 0.59632458 0.44087718
0.33865000 0.09917343 0.66057990
0.21985920 0.21557810 0.47945016
0.66307766 0.23562337 0.33068903
0.71055120 0.28528813 0.56253559
0.14709558 0.54811952 0.65758583
0.37064530 0.58687868 0.76132894
0.34939067 0.88119838 0.48435160
0.44860937 0.66139936 0.31632553
0.57264266 0.69155484 0.52859013
0.31881586 0.82307701 0.51881743
position of ions in cartesian coordinates (Angst):
4.71399280 2.40064380 4.92101270
5.98119110 4.68447290 4.19445630
3.09622430 3.49283700 6.80608630
3.54810000 5.49826230 5.11550860
3.32466230 2.22152500 5.77002500
6.15119280 3.06744370 4.51063110
2.92500260 5.11783950 6.58154550
4.96711930 5.96324580 4.40877180
3.38650000 0.99173430 6.60579900
2.19859200 2.15578100 4.79450160
6.63077660 2.35623370 3.30689030
7.10551200 2.85288130 5.62535590
1.47095580 5.48119520 6.57585830
3.70645300 5.86878680 7.61328940
3.49390670 8.81198380 4.84351600
4.48609370 6.61399360 3.16325530
5.72642660 6.91554840 5.28590130
3.18815860 8.23077010 5.18817430
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1348
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3714776E+03 (-0.1431719E+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 = 1109.02909505
-Hartree energ DENC = -2900.81527370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16628627
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00305186
eigenvalues EBANDS = -269.62431574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.47755800 eV
energy without entropy = 371.48060986 energy(sigma->0) = 371.47857529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3680074E+03 (-0.3555226E+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 = 1109.02909505
-Hartree energ DENC = -2900.81527370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16628627
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00717454
eigenvalues EBANDS = -637.64194500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.47015515 eV
energy without entropy = 3.46298060 energy(sigma->0) = 3.46776363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9980603E+02 (-0.9948545E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -2900.81527370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16628627
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01621082
eigenvalues EBANDS = -737.45700978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.33587336 eV
energy without entropy = -96.35208418 energy(sigma->0) = -96.34127697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4660428E+01 (-0.4647841E+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 = 1109.02909505
-Hartree energ DENC = -2900.81527370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16628627
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02256994
eigenvalues EBANDS = -742.12379676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99630122 eV
energy without entropy = -101.01887115 energy(sigma->0) = -101.00382453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9586939E-01 (-0.9579866E-01)
number of electron 50.0000316 magnetization
augmentation part 2.6917803 magnetization
Broyden mixing:
rms(total) = 0.22602E+01 rms(broyden)= 0.22593E+01
rms(prec ) = 0.27616E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -2900.81527370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16628627
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02216427
eigenvalues EBANDS = -742.21926048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09217060 eV
energy without entropy = -101.11433487 energy(sigma->0) = -101.09955869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8586043E+01 (-0.3055125E+01)
number of electron 50.0000269 magnetization
augmentation part 2.1251371 magnetization
Broyden mixing:
rms(total) = 0.11847E+01 rms(broyden)= 0.11844E+01
rms(prec ) = 0.13167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
1.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -3001.95432713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95192102
PAW double counting = 3144.45337151 -3082.82389849
entropy T*S EENTRO = 0.02343170
eigenvalues EBANDS = -637.82087218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.50612732 eV
energy without entropy = -92.52955902 energy(sigma->0) = -92.51393789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8485571E+00 (-0.1726833E+00)
number of electron 50.0000264 magnetization
augmentation part 2.0387746 magnetization
Broyden mixing:
rms(total) = 0.47763E+00 rms(broyden)= 0.47757E+00
rms(prec ) = 0.58114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.1132 1.4364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -3028.30413562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10818889
PAW double counting = 4844.06651496 -4782.55737837
entropy T*S EENTRO = 0.02052453
eigenvalues EBANDS = -612.65553086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65757023 eV
energy without entropy = -91.67809476 energy(sigma->0) = -91.66441174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3692557E+00 (-0.5256334E-01)
number of electron 50.0000265 magnetization
augmentation part 2.0580457 magnetization
Broyden mixing:
rms(total) = 0.16436E+00 rms(broyden)= 0.16435E+00
rms(prec ) = 0.22306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
2.1989 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -3043.75843124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38537217
PAW double counting = 5596.36631095 -5534.86613125
entropy T*S EENTRO = 0.01736562
eigenvalues EBANDS = -598.09704700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28831452 eV
energy without entropy = -91.30568013 energy(sigma->0) = -91.29410305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8156483E-01 (-0.1297560E-01)
number of electron 50.0000265 magnetization
augmentation part 2.0600749 magnetization
Broyden mixing:
rms(total) = 0.42350E-01 rms(broyden)= 0.42329E-01
rms(prec ) = 0.84846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5527
2.4015 1.0959 1.0959 1.6173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -3059.50944369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38401791
PAW double counting = 5896.52758509 -5835.08103865
entropy T*S EENTRO = 0.01671654
eigenvalues EBANDS = -583.20883313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20674969 eV
energy without entropy = -91.22346623 energy(sigma->0) = -91.21232187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 762
total energy-change (2. order) : 0.8519463E-02 (-0.3806049E-02)
number of electron 50.0000264 magnetization
augmentation part 2.0505949 magnetization
Broyden mixing:
rms(total) = 0.28235E-01 rms(broyden)= 0.28225E-01
rms(prec ) = 0.52281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6468
2.4757 2.4757 0.9566 1.1629 1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -3068.70983426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74204101
PAW double counting = 5909.17192916 -5847.73851737
entropy T*S EENTRO = 0.01719820
eigenvalues EBANDS = -574.34529321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19823022 eV
energy without entropy = -91.21542843 energy(sigma->0) = -91.20396296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4076535E-02 (-0.9600316E-03)
number of electron 50.0000264 magnetization
augmentation part 2.0561823 magnetization
Broyden mixing:
rms(total) = 0.12865E-01 rms(broyden)= 0.12859E-01
rms(prec ) = 0.29159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6106
2.7154 2.0919 1.5230 0.9705 1.1814 1.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -3070.69638119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68927418
PAW double counting = 5835.80461701 -5774.32922894
entropy T*S EENTRO = 0.01741862
eigenvalues EBANDS = -572.35225269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20230676 eV
energy without entropy = -91.21972538 energy(sigma->0) = -91.20811297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.2824757E-02 (-0.2190679E-03)
number of electron 50.0000264 magnetization
augmentation part 2.0558183 magnetization
Broyden mixing:
rms(total) = 0.90368E-02 rms(broyden)= 0.90360E-02
rms(prec ) = 0.18976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7288
3.3474 2.5276 1.9319 0.9740 1.0243 1.1481 1.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -3073.38329579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77963954
PAW double counting = 5851.18361785 -5789.70685161
entropy T*S EENTRO = 0.01731702
eigenvalues EBANDS = -569.75980477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20513152 eV
energy without entropy = -91.22244853 energy(sigma->0) = -91.21090386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3812467E-02 (-0.1235277E-03)
number of electron 50.0000264 magnetization
augmentation part 2.0556368 magnetization
Broyden mixing:
rms(total) = 0.55258E-02 rms(broyden)= 0.55244E-02
rms(prec ) = 0.10292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7398
3.7638 2.4731 2.1648 0.9339 1.1220 1.1220 1.1692 1.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -3075.02445662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78518241
PAW double counting = 5843.90993289 -5782.42736012
entropy T*S EENTRO = 0.01731700
eigenvalues EBANDS = -568.13380578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20894398 eV
energy without entropy = -91.22626098 energy(sigma->0) = -91.21471631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2475355E-02 (-0.4550019E-04)
number of electron 50.0000264 magnetization
augmentation part 2.0549426 magnetization
Broyden mixing:
rms(total) = 0.28644E-02 rms(broyden)= 0.28627E-02
rms(prec ) = 0.60165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8628
5.1293 2.6300 2.2895 0.9278 1.0892 1.1913 1.1913 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -3075.66801991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79690429
PAW double counting = 5850.29915638 -5788.81851518
entropy T*S EENTRO = 0.01747998
eigenvalues EBANDS = -567.50267114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21141934 eV
energy without entropy = -91.22889932 energy(sigma->0) = -91.21724600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2163350E-02 (-0.2460928E-04)
number of electron 50.0000264 magnetization
augmentation part 2.0543327 magnetization
Broyden mixing:
rms(total) = 0.28591E-02 rms(broyden)= 0.28583E-02
rms(prec ) = 0.44066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9089
5.8411 2.6998 2.3534 1.8467 1.1281 1.1281 0.9396 0.9396 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -3076.02189261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80215267
PAW double counting = 5853.75087249 -5792.27226925
entropy T*S EENTRO = 0.01749271
eigenvalues EBANDS = -567.15418495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21358269 eV
energy without entropy = -91.23107540 energy(sigma->0) = -91.21941359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1426623E-02 (-0.1482878E-04)
number of electron 50.0000264 magnetization
augmentation part 2.0545697 magnetization
Broyden mixing:
rms(total) = 0.13517E-02 rms(broyden)= 0.13512E-02
rms(prec ) = 0.22529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0347
6.9112 3.2193 2.5272 2.0918 1.1108 1.1108 0.9446 0.9446 1.1868 1.1672
1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -3076.03890711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79561106
PAW double counting = 5851.21036380 -5789.73162275
entropy T*S EENTRO = 0.01745202
eigenvalues EBANDS = -567.13215258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21500931 eV
energy without entropy = -91.23246133 energy(sigma->0) = -91.22082665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.6301266E-03 (-0.8869860E-05)
number of electron 50.0000264 magnetization
augmentation part 2.0551550 magnetization
Broyden mixing:
rms(total) = 0.11686E-02 rms(broyden)= 0.11679E-02
rms(prec ) = 0.15789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0674
7.2003 3.5984 2.5598 2.2652 1.6844 1.1299 1.1299 1.1460 1.1460 0.9237
1.0124 1.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -3075.93371319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78849416
PAW double counting = 5849.23808591 -5787.75802675
entropy T*S EENTRO = 0.01744391
eigenvalues EBANDS = -567.23216971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21563944 eV
energy without entropy = -91.23308335 energy(sigma->0) = -91.22145407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2464480E-03 (-0.3262928E-05)
number of electron 50.0000264 magnetization
augmentation part 2.0549364 magnetization
Broyden mixing:
rms(total) = 0.46938E-03 rms(broyden)= 0.46897E-03
rms(prec ) = 0.61257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1024
7.5358 4.2365 2.6928 2.4824 1.8192 1.1065 1.1065 1.1706 1.1706 1.0845
1.0845 0.9359 0.9058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -3075.94370692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78980543
PAW double counting = 5849.71829806 -5788.23865832
entropy T*S EENTRO = 0.01746908
eigenvalues EBANDS = -567.22333946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21588589 eV
energy without entropy = -91.23335497 energy(sigma->0) = -91.22170891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6909936E-04 (-0.8166188E-06)
number of electron 50.0000264 magnetization
augmentation part 2.0548526 magnetization
Broyden mixing:
rms(total) = 0.34032E-03 rms(broyden)= 0.34023E-03
rms(prec ) = 0.45308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0546
7.7261 4.3624 2.5569 2.5569 1.8524 1.1318 1.1318 1.1875 1.1875 1.2335
1.0233 1.0233 0.9464 0.8451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -3075.93764862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78975009
PAW double counting = 5850.24476856 -5788.76513355
entropy T*S EENTRO = 0.01746127
eigenvalues EBANDS = -567.22939897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21595499 eV
energy without entropy = -91.23341626 energy(sigma->0) = -91.22177541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1879172E-04 (-0.2908974E-06)
number of electron 50.0000264 magnetization
augmentation part 2.0548375 magnetization
Broyden mixing:
rms(total) = 0.17267E-03 rms(broyden)= 0.17251E-03
rms(prec ) = 0.24220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0069
7.7560 4.4987 2.6766 2.3981 1.9530 1.1609 1.1609 1.1872 1.1872 1.1656
1.1656 1.0178 0.9208 0.9276 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -3075.93778332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78987394
PAW double counting = 5850.44587521 -5788.96627321
entropy T*S EENTRO = 0.01744692
eigenvalues EBANDS = -567.22935956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21597378 eV
energy without entropy = -91.23342070 energy(sigma->0) = -91.22178942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1157318E-04 (-0.2335039E-06)
number of electron 50.0000264 magnetization
augmentation part 2.0548396 magnetization
Broyden mixing:
rms(total) = 0.19293E-03 rms(broyden)= 0.19281E-03
rms(prec ) = 0.25210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0536
7.9250 4.8855 2.8771 2.6772 1.8958 1.8958 1.1909 1.1909 1.1804 1.1804
1.1328 1.1328 0.9413 0.9413 0.9054 0.9054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -3075.93690167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78986036
PAW double counting = 5850.34658426 -5788.86696611
entropy T*S EENTRO = 0.01744634
eigenvalues EBANDS = -567.23025477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21598535 eV
energy without entropy = -91.23343169 energy(sigma->0) = -91.22180080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.7867887E-05 (-0.1227586E-06)
number of electron 50.0000264 magnetization
augmentation part 2.0548396 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.02909505
-Hartree energ DENC = -3075.93446026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78971066
PAW double counting = 5850.28602499 -5788.80638788
entropy T*S EENTRO = 0.01745352
eigenvalues EBANDS = -567.23258049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21599322 eV
energy without entropy = -91.23344674 energy(sigma->0) = -91.22181106
--------------------------------------------------------------------------------------------------------
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 -79.7526 2 -79.7763 3 -79.6448 4 -79.7261 5 -93.1488
6 -93.2007 7 -93.1519 8 -93.1880 9 -39.6744 10 -39.6287
11 -39.7192 12 -39.7123 13 -39.6938 14 -39.7183 15 -40.6160
16 -39.7423 17 -39.5850 18 -40.6370
E-fermi : -5.7503 XC(G=0): -2.5795 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3610 2.00000
2 -23.8229 2.00000
3 -23.7822 2.00000
4 -23.2511 2.00000
5 -14.2314 2.00000
6 -13.1403 2.00000
7 -12.9079 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.693 -16.778 -0.024 -0.022 -0.003 0.030 0.027 0.003
-16.778 20.589 0.030 0.028 0.003 -0.038 -0.035 -0.004
-0.024 0.030 -10.251 0.014 -0.042 12.663 -0.018 0.056
-0.022 0.028 0.014 -10.260 0.061 -0.018 12.675 -0.082
-0.003 0.003 -0.042 0.061 -10.367 0.056 -0.082 12.819
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0.003 -0.004 0.056 -0.082 12.819 -0.076 0.110 -15.771
total augmentation occupancy for first ion, spin component: 1
3.029 0.584 0.085 0.074 0.008 0.034 0.030 0.003
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0.008 0.008 0.081 -0.121 2.501 0.057 -0.083 0.430
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0.003 0.001 0.057 -0.083 0.430 0.016 -0.023 0.083
------------------------ 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 328.55099 1137.36604 -356.89004 -55.87536 -121.10085 -707.25690
Hartree 979.74434 1615.40569 480.78649 -46.03540 -78.74618 -459.83482
E(xc) -204.40600 -203.98104 -204.78879 0.06095 -0.14941 -0.63764
Local -1883.33374 -3314.38465 -713.17330 104.52139 193.88201 1142.83150
n-local 15.47351 14.73807 14.54271 -1.03455 0.34917 1.30363
augment 7.35376 7.02005 7.94529 0.04208 0.11562 0.69773
Kinetic 745.32616 732.93945 762.24329 -1.34312 5.46210 21.94026
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7579120 -3.3633329 -1.8013039 0.3359932 -0.1875478 -0.9562379
in kB -6.0208413 -5.3886558 -2.8860082 0.5383207 -0.3004849 -1.5320627
external PRESSURE = -4.7651684 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
-----------------------------------------------------------------------------------------------
-.316E+02 0.174E+03 0.661E+02 0.306E+02 -.184E+03 -.750E+02 0.978E+00 0.968E+01 0.894E+01 0.862E-04 -.170E-03 -.484E-04
-.186E+03 -.664E+02 0.115E+03 0.202E+03 0.723E+02 -.125E+03 -.166E+02 -.627E+01 0.944E+01 0.444E-03 0.238E-03 -.282E-03
0.931E+02 0.653E+02 -.213E+03 -.939E+02 -.726E+02 0.236E+03 0.699E+00 0.735E+01 -.234E+02 -.259E-03 0.109E-03 0.138E-03
0.123E+03 -.119E+03 0.733E+02 -.138E+03 0.118E+03 -.890E+02 0.152E+02 0.996E+00 0.155E+02 -.358E-04 0.234E-03 -.357E-04
0.105E+03 0.152E+03 -.114E+02 -.108E+03 -.154E+03 0.112E+02 0.250E+01 0.257E+01 0.353E+00 -.337E-03 -.183E-03 0.213E-03
-.165E+03 0.871E+02 0.376E+02 0.168E+03 -.901E+02 -.375E+02 -.314E+01 0.311E+01 -.152E+00 0.345E-03 0.634E-03 -.226E-03
0.103E+03 -.107E+03 -.135E+03 -.103E+03 0.109E+03 0.136E+03 0.241E+00 -.212E+01 -.692E+00 -.596E-04 0.149E-03 0.173E-03
-.540E+02 -.160E+03 0.722E+02 0.540E+02 0.164E+03 -.721E+02 -.767E-01 -.360E+01 0.222E+00 0.364E-03 -.268E-03 -.132E-03
0.716E+01 0.424E+02 -.283E+02 -.698E+01 -.450E+02 0.301E+02 -.114E+00 0.264E+01 -.180E+01 -.294E-04 -.860E-04 0.460E-04
0.439E+02 0.187E+02 0.286E+02 -.463E+02 -.188E+02 -.306E+02 0.238E+01 0.146E+00 0.206E+01 -.574E-04 -.156E-04 -.152E-05
-.279E+02 0.274E+02 0.398E+02 0.289E+02 -.289E+02 -.427E+02 -.105E+01 0.160E+01 0.263E+01 0.438E-04 -.414E-05 -.600E-04
-.431E+02 0.148E+02 -.290E+02 0.452E+02 -.152E+02 0.315E+02 -.206E+01 0.506E+00 -.240E+01 0.622E-04 0.282E-04 0.286E-04
0.493E+02 -.189E+02 -.121E+02 -.521E+02 0.196E+02 0.122E+02 0.304E+01 -.756E+00 0.251E-01 -.352E-04 0.128E-04 0.554E-04
-.114E+02 -.295E+02 -.456E+02 0.130E+02 0.309E+02 0.478E+02 -.165E+01 -.159E+01 -.214E+01 0.344E-05 0.545E-04 0.710E-04
-.145E+01 -.215E+02 0.137E+02 0.370E+01 0.258E+02 -.163E+02 -.213E+01 -.407E+01 0.241E+01 0.231E-04 0.364E-05 0.289E-04
0.724E+01 -.298E+02 0.458E+02 -.803E+01 0.311E+02 -.487E+02 0.113E+01 -.144E+01 0.264E+01 0.247E-04 0.353E-04 -.518E-04
-.306E+02 -.394E+02 -.190E+02 0.320E+02 0.413E+02 0.207E+02 -.159E+01 -.196E+01 -.180E+01 -.471E-05 0.251E-04 0.887E-06
0.190E+02 -.136E+01 -.864E+01 -.213E+02 -.289E+01 0.112E+02 0.216E+01 0.404E+01 -.241E+01 0.319E-04 0.288E-04 0.301E-04
-----------------------------------------------------------------------------------------------
0.109E+00 -.108E+02 -.948E+01 0.533E-13 0.195E-13 0.117E-12 -.107E+00 0.108E+02 0.948E+01 0.611E-03 0.826E-03 -.531E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71399 2.40064 4.92101 -0.079706 -0.125912 0.023506
5.98119 4.68447 4.19446 -0.107613 -0.322077 -0.100665
3.09622 3.49284 6.80609 -0.012969 -0.024672 -0.009883
3.54810 5.49826 5.11551 0.207656 0.131780 -0.199744
3.32466 2.22152 5.77002 -0.116032 0.050137 0.161181
6.15119 3.06744 4.51063 -0.119952 0.111362 -0.051635
2.92500 5.11784 6.58155 -0.155452 0.004854 0.209112
4.96712 5.96325 4.40877 -0.022550 0.246688 0.278542
3.38650 0.99173 6.60580 0.065705 0.056435 -0.038370
2.19859 2.15578 4.79450 0.040342 0.005245 0.010284
6.63078 2.35623 3.30689 0.030555 0.079260 -0.199652
7.10551 2.85288 5.62536 0.075053 0.161171 0.116950
1.47096 5.48120 6.57586 0.209049 -0.057932 0.043553
3.70645 5.86879 7.61329 -0.140992 -0.160131 0.056703
3.49391 8.81198 4.84352 0.127485 0.274942 -0.147152
4.48609 6.61399 3.16326 0.338639 -0.150790 -0.191419
5.72643 6.91555 5.28590 -0.172003 -0.071292 -0.098181
3.18816 8.23077 5.18817 -0.167215 -0.209068 0.136870
-----------------------------------------------------------------------------------
total drift: 0.002177 0.017279 -0.001407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2159932178 eV
energy without entropy= -91.2334467382 energy(sigma->0) = -91.22181106
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.986 0.004 4.222
2 1.236 2.966 0.005 4.207
3 1.240 2.960 0.006 4.206
4 1.239 2.971 0.005 4.215
5 0.672 0.952 0.303 1.927
6 0.671 0.954 0.305 1.930
7 0.675 0.959 0.304 1.938
8 0.673 0.949 0.300 1.923
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.70 1.23 26.11
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.242
User time (sec): 157.438
System time (sec): 0.804
Elapsed time (sec): 158.570
Maximum memory used (kb): 882176.
Average memory used (kb): N/A
Minor page faults: 135675
Major page faults: 0
Voluntary context switches: 4330