iterations/neb0_image04_iter80_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 00:12:28
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 0.468 0.232 0.486- 5 1.65 6 1.65
2 0.518 0.483 0.404- 6 1.63 8 1.66
3 0.324 0.361 0.678- 7 1.63 5 1.65
4 0.343 0.606 0.577- 18 0.97 7 1.66
5 0.330 0.231 0.577- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.584 0.338 0.438- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.279 0.516 0.701- 14 1.48 13 1.48 3 1.63 4 1.66
8 0.524 0.648 0.403- 16 1.48 17 1.50 15 1.50 2 1.66
9 0.329 0.109 0.663- 5 1.49
10 0.214 0.234 0.484- 5 1.49
11 0.650 0.280 0.317- 6 1.49
12 0.682 0.350 0.551- 6 1.49
13 0.132 0.530 0.698- 7 1.48
14 0.338 0.561 0.828- 7 1.48
15 0.398 0.730 0.393- 8 1.50
16 0.590 0.682 0.274- 8 1.48
17 0.606 0.696 0.519- 8 1.50
18 0.302 0.686 0.542- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467630370 0.231529610 0.485897930
0.518099210 0.482503860 0.404329250
0.323640780 0.360587190 0.677648770
0.342660640 0.605766600 0.576804270
0.330278420 0.230586180 0.576706450
0.584401680 0.337657780 0.438100200
0.279296720 0.515913460 0.700545590
0.523866580 0.648082960 0.403000190
0.329132320 0.109265880 0.662713000
0.213827280 0.234209120 0.484107000
0.650049120 0.280433210 0.316782600
0.681640760 0.350428230 0.550796960
0.131732370 0.529924370 0.698106910
0.338373320 0.561361230 0.828123550
0.398233610 0.730052430 0.392556750
0.589729740 0.681979980 0.274493980
0.605564220 0.695970730 0.518767180
0.301928980 0.686265130 0.541577400
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)
0.46763037 0.23152961 0.48589793
0.51809921 0.48250386 0.40432925
0.32364078 0.36058719 0.67764877
0.34266064 0.60576660 0.57680427
0.33027842 0.23058618 0.57670645
0.58440168 0.33765778 0.43810020
0.27929672 0.51591346 0.70054559
0.52386658 0.64808296 0.40300019
0.32913232 0.10926588 0.66271300
0.21382728 0.23420912 0.48410700
0.65004912 0.28043321 0.31678260
0.68164076 0.35042823 0.55079696
0.13173237 0.52992437 0.69810691
0.33837332 0.56136123 0.82812355
0.39823361 0.73005243 0.39255675
0.58972974 0.68197998 0.27449398
0.60556422 0.69597073 0.51876718
0.30192898 0.68626513 0.54157740
position of ions in cartesian coordinates (Angst):
4.67630370 2.31529610 4.85897930
5.18099210 4.82503860 4.04329250
3.23640780 3.60587190 6.77648770
3.42660640 6.05766600 5.76804270
3.30278420 2.30586180 5.76706450
5.84401680 3.37657780 4.38100200
2.79296720 5.15913460 7.00545590
5.23866580 6.48082960 4.03000190
3.29132320 1.09265880 6.62713000
2.13827280 2.34209120 4.84107000
6.50049120 2.80433210 3.16782600
6.81640760 3.50428230 5.50796960
1.31732370 5.29924370 6.98106910
3.38373320 5.61361230 8.28123550
3.98233610 7.30052430 3.92556750
5.89729740 6.81979980 2.74493980
6.05564220 6.95970730 5.18767180
3.01928980 6.86265130 5.41577400
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4059 (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) : 0.3710381E+03 (-0.1431690E+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 = 1058.06396363
-Hartree energ DENC = -2850.33845389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28569948
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00596474
eigenvalues EBANDS = -269.69194412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.03811836 eV
energy without entropy = 371.04408310 energy(sigma->0) = 371.04010661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3665642E+03 (-0.3537518E+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 = 1058.06396363
-Hartree energ DENC = -2850.33845389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28569948
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00427773
eigenvalues EBANDS = -636.26636444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.47394051 eV
energy without entropy = 4.46966278 energy(sigma->0) = 4.47251460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.9991845E+02 (-0.9960742E+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 = 1058.06396363
-Hartree energ DENC = -2850.33845389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28569948
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02335963
eigenvalues EBANDS = -736.20389351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.44450666 eV
energy without entropy = -95.46786630 energy(sigma->0) = -95.45229321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4355712E+01 (-0.4345401E+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 = 1058.06396363
-Hartree energ DENC = -2850.33845389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28569948
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03423088
eigenvalues EBANDS = -740.57047726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.80021916 eV
energy without entropy = -99.83445004 energy(sigma->0) = -99.81162945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8303744E-01 (-0.8300365E-01)
number of electron 49.9999969 magnetization
augmentation part 2.6722035 magnetization
Broyden mixing:
rms(total) = 0.22202E+01 rms(broyden)= 0.22192E+01
rms(prec ) = 0.27270E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -2850.33845389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28569948
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03347944
eigenvalues EBANDS = -740.65276325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.88325659 eV
energy without entropy = -99.91673603 energy(sigma->0) = -99.89441641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8493296E+01 (-0.2998647E+01)
number of electron 49.9999978 magnetization
augmentation part 2.1192788 magnetization
Broyden mixing:
rms(total) = 0.11608E+01 rms(broyden)= 0.11604E+01
rms(prec ) = 0.12970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
1.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -2952.51996784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92036116
PAW double counting = 3103.73459359 -3042.13997944
entropy T*S EENTRO = 0.02036627
eigenvalues EBANDS = -635.10444926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38996069 eV
energy without entropy = -91.41032696 energy(sigma->0) = -91.39674945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8576288E+00 (-0.1726400E+00)
number of electron 49.9999980 magnetization
augmentation part 2.0318164 magnetization
Broyden mixing:
rms(total) = 0.47874E+00 rms(broyden)= 0.47868E+00
rms(prec ) = 0.58790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
1.1257 1.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -2979.48383908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03119365
PAW double counting = 4732.27779216 -4670.81080728
entropy T*S EENTRO = 0.01641205
eigenvalues EBANDS = -609.26219826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53233192 eV
energy without entropy = -90.54874397 energy(sigma->0) = -90.53780261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3983427E+00 (-0.5572816E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0532207 magnetization
Broyden mixing:
rms(total) = 0.16449E+00 rms(broyden)= 0.16448E+00
rms(prec ) = 0.22971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.1911 1.1063 1.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -2995.10273414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.27973454
PAW double counting = 5446.15422849 -5384.69548213
entropy T*S EENTRO = 0.01474247
eigenvalues EBANDS = -594.48359329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13398923 eV
energy without entropy = -90.14873169 energy(sigma->0) = -90.13890338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9428730E-01 (-0.1359399E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0567383 magnetization
Broyden mixing:
rms(total) = 0.43441E-01 rms(broyden)= 0.43418E-01
rms(prec ) = 0.91015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
2.4132 1.1058 1.1058 1.5472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -3011.41542733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28974820
PAW double counting = 5735.51320793 -5674.10730759
entropy T*S EENTRO = 0.01337628
eigenvalues EBANDS = -579.03241426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03970193 eV
energy without entropy = -90.05307820 energy(sigma->0) = -90.04416068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9183951E-02 (-0.5554039E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0450509 magnetization
Broyden mixing:
rms(total) = 0.34152E-01 rms(broyden)= 0.34138E-01
rms(prec ) = 0.58072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6058
2.4011 2.4011 0.9334 1.1466 1.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -3021.49326501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69613299
PAW double counting = 5769.18738804 -5707.79585328
entropy T*S EENTRO = 0.01252877
eigenvalues EBANDS = -569.33656430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03051797 eV
energy without entropy = -90.04304674 energy(sigma->0) = -90.03469423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4007736E-02 (-0.1174092E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0504931 magnetization
Broyden mixing:
rms(total) = 0.13115E-01 rms(broyden)= 0.13111E-01
rms(prec ) = 0.31496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5820
2.7154 2.0977 0.9678 1.3326 1.1891 1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -3022.39647575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60449488
PAW double counting = 5698.51298283 -5637.07592595
entropy T*S EENTRO = 0.01255221
eigenvalues EBANDS = -568.39126876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03452571 eV
energy without entropy = -90.04707792 energy(sigma->0) = -90.03870978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2634142E-02 (-0.4555075E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0523461 magnetization
Broyden mixing:
rms(total) = 0.13062E-01 rms(broyden)= 0.13058E-01
rms(prec ) = 0.23400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5715
2.7021 2.7021 0.9557 1.2035 1.2035 1.1168 1.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -3025.01736333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68932771
PAW double counting = 5707.79827480 -5646.35421340
entropy T*S EENTRO = 0.01249413
eigenvalues EBANDS = -565.86479459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03715985 eV
energy without entropy = -90.04965398 energy(sigma->0) = -90.04132456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3583958E-02 (-0.1748000E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0503888 magnetization
Broyden mixing:
rms(total) = 0.72389E-02 rms(broyden)= 0.72371E-02
rms(prec ) = 0.14203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7416
3.9957 2.4978 2.2205 0.9290 1.0707 1.0707 1.0741 1.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -3026.08953495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68583501
PAW double counting = 5697.38379530 -5635.93743921
entropy T*S EENTRO = 0.01232733
eigenvalues EBANDS = -564.79484211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04074381 eV
energy without entropy = -90.05307114 energy(sigma->0) = -90.04485292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3291678E-02 (-0.1099485E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0494207 magnetization
Broyden mixing:
rms(total) = 0.54783E-02 rms(broyden)= 0.54768E-02
rms(prec ) = 0.86582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7581
4.6675 2.4414 2.4414 1.1686 1.1686 1.1280 0.8995 0.9538 0.9538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -3027.54904352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72508058
PAW double counting = 5710.09294078 -5648.64655614
entropy T*S EENTRO = 0.01228429
eigenvalues EBANDS = -563.37785631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04403549 eV
energy without entropy = -90.05631978 energy(sigma->0) = -90.04813025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.2663014E-02 (-0.4022886E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0488689 magnetization
Broyden mixing:
rms(total) = 0.40297E-02 rms(broyden)= 0.40289E-02
rms(prec ) = 0.59975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8608
5.7917 2.7247 2.2006 1.7426 1.0770 1.0770 1.1130 1.1130 0.9267 0.8420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -3027.90564901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72890961
PAW double counting = 5708.94824031 -5647.50443458
entropy T*S EENTRO = 0.01230398
eigenvalues EBANDS = -563.02518364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04669850 eV
energy without entropy = -90.05900248 energy(sigma->0) = -90.05079983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1427947E-02 (-0.5417796E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0504581 magnetization
Broyden mixing:
rms(total) = 0.31050E-02 rms(broyden)= 0.31021E-02
rms(prec ) = 0.43040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9293
6.2266 3.0187 2.5755 1.8799 1.1038 1.1038 1.1649 1.1649 1.1370 0.9233
0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -3027.73002654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71074344
PAW double counting = 5703.31646548 -5641.86935881
entropy T*S EENTRO = 0.01233282
eigenvalues EBANDS = -563.18739766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04812645 eV
energy without entropy = -90.06045927 energy(sigma->0) = -90.05223739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.8041548E-03 (-0.1905095E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0501520 magnetization
Broyden mixing:
rms(total) = 0.13520E-02 rms(broyden)= 0.13510E-02
rms(prec ) = 0.17901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9114
6.5858 3.2447 2.4719 2.1043 1.0866 1.0866 1.3316 1.1542 1.1542 0.9633
0.9192 0.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -3027.81251111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71317059
PAW double counting = 5706.92231713 -5645.47661231
entropy T*S EENTRO = 0.01230332
eigenvalues EBANDS = -563.10671306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04893060 eV
energy without entropy = -90.06123393 energy(sigma->0) = -90.05303171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2596395E-03 (-0.3692020E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0502074 magnetization
Broyden mixing:
rms(total) = 0.72766E-03 rms(broyden)= 0.72739E-03
rms(prec ) = 0.10002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0323
7.1975 4.0564 2.6163 2.4597 1.8374 1.0657 1.0657 1.1402 1.1402 1.0174
1.0174 0.9032 0.9032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -3027.74779779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70938441
PAW double counting = 5706.33166875 -5644.88546715
entropy T*S EENTRO = 0.01231301
eigenvalues EBANDS = -563.16840630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04919024 eV
energy without entropy = -90.06150325 energy(sigma->0) = -90.05329458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 521
total energy-change (2. order) :-0.1797045E-03 (-0.2571894E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0500748 magnetization
Broyden mixing:
rms(total) = 0.36627E-03 rms(broyden)= 0.36609E-03
rms(prec ) = 0.49060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9553
7.3854 4.2281 2.6458 2.3266 1.7941 1.0495 1.0495 1.1301 1.1301 1.0493
1.0493 0.9119 0.9119 0.7122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -3027.75016707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71004225
PAW double counting = 5707.76859413 -5646.32264927
entropy T*S EENTRO = 0.01231182
eigenvalues EBANDS = -563.16661663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04936995 eV
energy without entropy = -90.06168176 energy(sigma->0) = -90.05347389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1307802E-04 (-0.2465010E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0500123 magnetization
Broyden mixing:
rms(total) = 0.33778E-03 rms(broyden)= 0.33769E-03
rms(prec ) = 0.43949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9893
7.5954 4.3214 2.6268 2.4004 1.6259 1.4468 1.4468 1.0772 1.0772 1.1884
1.1884 1.0261 1.0261 0.8737 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -3027.75833474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71046302
PAW double counting = 5707.84747007 -5646.40164401
entropy T*S EENTRO = 0.01230953
eigenvalues EBANDS = -563.15876173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04938303 eV
energy without entropy = -90.06169256 energy(sigma->0) = -90.05348620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.5323492E-04 (-0.7355211E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0500443 magnetization
Broyden mixing:
rms(total) = 0.26026E-03 rms(broyden)= 0.26015E-03
rms(prec ) = 0.33744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9893
7.8233 4.6705 2.8934 2.5043 2.0748 1.4631 1.0555 1.0555 1.1747 1.1747
1.1584 1.1584 0.9271 0.9271 0.8837 0.8837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -3027.75369719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71031444
PAW double counting = 5707.20744788 -5645.76150503
entropy T*S EENTRO = 0.01231037
eigenvalues EBANDS = -563.16342155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04943626 eV
energy without entropy = -90.06174663 energy(sigma->0) = -90.05353972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.7470091E-05 (-0.1598974E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0500443 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.06396363
-Hartree energ DENC = -3027.75434564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71042497
PAW double counting = 5707.34612363 -5645.90017737
entropy T*S EENTRO = 0.01231163
eigenvalues EBANDS = -563.16289579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04944373 eV
energy without entropy = -90.06175536 energy(sigma->0) = -90.05354761
--------------------------------------------------------------------------------------------------------
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 -79.5679 2 -79.4574 3 -79.7954 4 -79.9746 5 -93.1446
6 -92.9671 7 -93.1605 8 -92.6048 9 -39.7141 10 -39.6381
11 -39.5072 12 -39.4359 13 -39.8135 14 -39.7333 15 -39.6394
16 -39.1405 17 -39.4347 18 -44.2793
E-fermi : -5.5775 XC(G=0): -2.6144 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5131 2.00000
2 -23.9963 2.00000
3 -23.6767 2.00000
4 -23.2438 2.00000
5 -14.1615 2.00000
6 -13.3654 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
13.659 -16.735 -0.048 -0.021 0.010 0.061 0.026 -0.013
-16.735 20.533 0.062 0.026 -0.013 -0.078 -0.033 0.017
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-0.021 0.026 0.017 -10.232 0.063 -0.022 12.636 -0.084
0.010 -0.013 -0.042 0.063 -10.307 0.056 -0.084 12.736
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total augmentation occupancy for first ion, spin component: 1
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0.170 0.158 2.285 -0.036 0.082 0.295 -0.024 0.057
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-0.014 -0.007 0.057 -0.085 0.391 0.016 -0.024 0.071
------------------------ 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 -68.01687 1234.76491 -108.68622 -56.54931 -118.10755 -690.15807
Hartree 708.04679 1613.89080 705.81499 -28.76544 -61.97551 -494.23638
E(xc) -204.51119 -203.59134 -204.58707 -0.06652 -0.24273 -0.50343
Local -1227.67730 -3390.96003 -1192.37346 77.28648 170.09387 1173.10291
n-local 15.00155 16.37521 16.20288 -1.50536 -0.09171 1.04260
augment 7.92504 5.95599 8.09572 0.68224 0.56396 0.28093
Kinetic 759.91767 712.86216 766.23053 9.51781 9.45320 9.34679
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7812641 -3.1692328 -1.7695677 0.5999009 -0.3064767 -1.1246542
in kB -2.8539010 -5.0776730 -2.8351613 0.9611477 -0.4910300 -1.8018955
external PRESSURE = -3.5889117 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
-----------------------------------------------------------------------------------------------
-.496E+02 0.199E+03 0.660E+02 0.539E+02 -.219E+03 -.745E+02 -.442E+01 0.198E+02 0.858E+01 -.139E-03 0.345E-04 0.693E-05
-.478E+02 -.364E+02 0.139E+03 0.340E+02 0.339E+02 -.146E+03 0.136E+02 0.278E+01 0.628E+01 -.458E-04 0.267E-03 -.178E-03
0.543E+02 0.740E+02 -.174E+03 -.466E+02 -.805E+02 0.190E+03 -.769E+01 0.636E+01 -.152E+02 -.209E-03 -.236E-03 0.502E-04
0.391E+02 -.136E+03 -.124E+02 -.116E+02 0.121E+03 0.353E+01 -.275E+02 0.156E+02 0.919E+01 0.430E-03 -.134E-03 -.117E-03
0.111E+03 0.145E+03 -.110E+02 -.114E+03 -.147E+03 0.103E+02 0.275E+01 0.229E+01 0.541E+00 -.887E-03 0.123E-03 0.629E-03
-.172E+03 0.616E+02 0.472E+02 0.176E+03 -.619E+02 -.469E+02 -.351E+01 0.150E+00 -.237E+00 0.414E-03 0.117E-02 -.503E-03
0.107E+03 -.681E+02 -.145E+03 -.109E+03 0.700E+02 0.148E+03 0.212E+01 -.179E+01 -.230E+01 0.951E-04 -.120E-03 -.128E-03
-.531E+02 -.147E+03 0.604E+02 0.570E+02 0.152E+03 -.627E+02 -.356E+01 -.498E+01 0.221E+01 -.584E-04 -.566E-03 -.578E-04
0.948E+01 0.427E+02 -.274E+02 -.945E+01 -.453E+02 0.292E+02 0.248E-01 0.259E+01 -.186E+01 -.835E-04 -.533E-04 0.117E-04
0.457E+02 0.159E+02 0.272E+02 -.482E+02 -.159E+02 -.291E+02 0.246E+01 -.774E-01 0.199E+01 -.735E-04 -.168E-04 0.251E-04
-.323E+02 0.215E+02 0.394E+02 0.336E+02 -.227E+02 -.419E+02 -.139E+01 0.121E+01 0.256E+01 0.905E-04 -.174E-04 -.556E-04
-.468E+02 0.425E+01 -.278E+02 0.488E+02 -.393E+01 0.301E+02 -.202E+01 -.244E+00 -.236E+01 0.101E-03 0.320E-04 -.165E-04
0.512E+02 -.103E+02 -.133E+02 -.546E+02 0.105E+02 0.133E+02 0.317E+01 -.292E+00 0.564E-01 -.403E-04 -.149E-04 0.279E-04
-.685E+01 -.193E+02 -.491E+02 0.819E+01 0.203E+02 0.521E+02 -.132E+01 -.101E+01 -.280E+01 -.110E-04 0.279E-04 0.349E-04
0.210E+02 -.374E+02 0.243E+02 -.232E+02 0.389E+02 -.248E+02 0.236E+01 -.169E+01 0.333E+00 0.645E-04 0.898E-05 0.407E-05
-.222E+02 -.220E+02 0.387E+02 0.238E+02 0.227E+02 -.416E+02 -.134E+01 -.717E+00 0.271E+01 0.192E-07 0.108E-04 0.167E-04
-.349E+02 -.287E+02 -.221E+02 0.365E+02 0.297E+02 0.243E+02 -.168E+01 -.976E+00 -.239E+01 -.561E-04 0.292E-05 -.596E-04
0.516E+02 -.908E+02 0.296E+02 -.551E+02 0.977E+02 -.327E+02 0.332E+01 -.699E+01 0.323E+01 0.109E-03 -.114E-03 0.623E-04
-----------------------------------------------------------------------------------------------
0.246E+02 -.320E+02 -.105E+02 0.128E-12 -.128E-12 -.639E-13 -.246E+02 0.320E+02 0.105E+02 -.301E-03 0.401E-03 -.246E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67630 2.31530 4.85898 -0.163885 0.010399 0.113535
5.18099 4.82504 4.04329 -0.166408 0.252089 -0.217231
3.23641 3.60587 6.77649 0.062539 -0.103095 -0.000611
3.42661 6.05767 5.76804 -0.038284 -0.056820 0.276824
3.30278 2.30586 5.76706 0.067162 0.019298 -0.124731
5.84402 3.37658 4.38100 0.138604 -0.158948 0.088827
2.79297 5.15913 7.00546 -0.060202 0.093652 0.024711
5.23867 6.48083 4.03000 0.325548 0.024498 -0.065661
3.29132 1.09266 6.62713 0.049170 -0.005689 -0.055955
2.13827 2.34209 4.84107 -0.054163 -0.021436 0.008282
6.50049 2.80433 3.16783 -0.100415 0.043896 0.070399
6.81641 3.50428 5.50797 0.021328 0.074565 -0.060794
1.31732 5.29924 6.98107 -0.177927 -0.012971 0.057649
3.38373 5.61361 8.28124 0.019817 -0.028825 0.180500
3.98234 7.30052 3.92557 0.068162 -0.193104 -0.178311
5.89730 6.81980 2.74494 0.295315 0.046228 -0.147485
6.05564 6.95971 5.18767 -0.069889 0.039622 -0.103543
3.01929 6.86265 5.41577 -0.216473 -0.023360 0.133595
-----------------------------------------------------------------------------------
total drift: -0.003977 0.005082 -0.004086
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0494437305 eV
energy without entropy= -90.0617553589 energy(sigma->0) = -90.05354761
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.967 0.005 4.210
2 1.231 2.981 0.005 4.217
3 1.235 2.979 0.005 4.218
4 1.244 2.965 0.010 4.218
5 0.672 0.954 0.303 1.928
6 0.670 0.957 0.311 1.937
7 0.675 0.970 0.305 1.951
8 0.680 0.958 0.208 1.845
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.595
User time (sec): 158.671
System time (sec): 0.924
Elapsed time (sec): 159.763
Maximum memory used (kb): 890124.
Average memory used (kb): N/A
Minor page faults: 155327
Major page faults: 0
Voluntary context switches: 2882