iterations/neb0_image08_iter182_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 04:58:45
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 0.228 0.493- 5 1.64 6 1.64
2 0.589 0.458 0.412- 8 1.64 6 1.64
3 0.314 0.348 0.680- 7 1.65 5 1.65
4 0.377 0.569 0.539- 7 1.64 8 1.64
5 0.330 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.612 0.300 0.450- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.512 0.672- 14 1.48 13 1.48 4 1.64 3 1.65
8 0.512 0.598 0.450- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.331 0.097 0.659- 5 1.48
10 0.218 0.222 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.708 0.291 0.564- 6 1.49
13 0.157 0.550 0.662- 7 1.48
14 0.363 0.568 0.795- 7 1.48
15 0.315 0.896 0.468- 18 0.75
16 0.470 0.664 0.324- 8 1.48
17 0.605 0.684 0.528- 8 1.49
18 0.272 0.837 0.453- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470986330 0.227832930 0.493220480
0.589269020 0.458025110 0.411876950
0.313910740 0.347922840 0.680128080
0.377161410 0.568932570 0.538859030
0.329951470 0.220664540 0.576724350
0.612019520 0.299834220 0.450029420
0.300670820 0.511904680 0.672256890
0.512346060 0.598036140 0.450027880
0.330769510 0.097296920 0.658877670
0.218301720 0.221706180 0.478132640
0.663302040 0.231009380 0.329028950
0.708086820 0.290743020 0.563548720
0.157475180 0.549544940 0.661550030
0.363323980 0.567831040 0.794571860
0.315173290 0.896365600 0.467645470
0.469708600 0.663876230 0.324215180
0.605487740 0.684222990 0.527623900
0.272141990 0.836768560 0.452740290
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)
0.47098633 0.22783293 0.49322048
0.58926902 0.45802511 0.41187695
0.31391074 0.34792284 0.68012808
0.37716141 0.56893257 0.53885903
0.32995147 0.22066454 0.57672435
0.61201952 0.29983422 0.45002942
0.30067082 0.51190468 0.67225689
0.51234606 0.59803614 0.45002788
0.33076951 0.09729692 0.65887767
0.21830172 0.22170618 0.47813264
0.66330204 0.23100938 0.32902895
0.70808682 0.29074302 0.56354872
0.15747518 0.54954494 0.66155003
0.36332398 0.56783104 0.79457186
0.31517329 0.89636560 0.46764547
0.46970860 0.66387623 0.32421518
0.60548774 0.68422299 0.52762390
0.27214199 0.83676856 0.45274029
position of ions in cartesian coordinates (Angst):
4.70986330 2.27832930 4.93220480
5.89269020 4.58025110 4.11876950
3.13910740 3.47922840 6.80128080
3.77161410 5.68932570 5.38859030
3.29951470 2.20664540 5.76724350
6.12019520 2.99834220 4.50029420
3.00670820 5.11904680 6.72256890
5.12346060 5.98036140 4.50027880
3.30769510 0.97296920 6.58877670
2.18301720 2.21706180 4.78132640
6.63302040 2.31009380 3.29028950
7.08086820 2.90743020 5.63548720
1.57475180 5.49544940 6.61550030
3.63323980 5.67831040 7.94571860
3.15173290 8.96365600 4.67645470
4.69708600 6.63876230 3.24215180
6.05487740 6.84222990 5.27623900
2.72141990 8.36768560 4.52740290
--------------------------------------------------------------------------------------------------------
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 1349
Maximum index for augmentation-charges 4053 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3741931E+03 (-0.1428301E+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 = 1071.94965347
-Hartree energ DENC = -2862.87369253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08452882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00825236
eigenvalues EBANDS = -267.70044687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.19311324 eV
energy without entropy = 374.18486088 energy(sigma->0) = 374.19036245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3706239E+03 (-0.3584371E+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 = 1071.94965347
-Hartree energ DENC = -2862.87369253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08452882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00165764
eigenvalues EBANDS = -638.31774025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.56922514 eV
energy without entropy = 3.56756750 energy(sigma->0) = 3.56867259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1003339E+03 (-0.1000296E+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 = 1071.94965347
-Hartree energ DENC = -2862.87369253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08452882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01480833
eigenvalues EBANDS = -738.66482037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76470429 eV
energy without entropy = -96.77951262 energy(sigma->0) = -96.76964040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4499140E+01 (-0.4486357E+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 = 1071.94965347
-Hartree energ DENC = -2862.87369253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08452882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01765935
eigenvalues EBANDS = -743.16681098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26384388 eV
energy without entropy = -101.28150323 energy(sigma->0) = -101.26973033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8786374E-01 (-0.8780978E-01)
number of electron 50.0000134 magnetization
augmentation part 2.7024038 magnetization
Broyden mixing:
rms(total) = 0.22743E+01 rms(broyden)= 0.22734E+01
rms(prec ) = 0.27773E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -2862.87369253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08452882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01732849
eigenvalues EBANDS = -743.25434386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35170763 eV
energy without entropy = -101.36903611 energy(sigma->0) = -101.35748379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8687250E+01 (-0.3093173E+01)
number of electron 50.0000114 magnetization
augmentation part 2.1338643 magnetization
Broyden mixing:
rms(total) = 0.11901E+01 rms(broyden)= 0.11898E+01
rms(prec ) = 0.13228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
1.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -2964.84979201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93367291
PAW double counting = 3161.96465612 -3100.36124111
entropy T*S EENTRO = 0.02026107
eigenvalues EBANDS = -637.95681960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66445794 eV
energy without entropy = -92.68471902 energy(sigma->0) = -92.67121164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8746243E+00 (-0.1724211E+00)
number of electron 50.0000113 magnetization
augmentation part 2.0480075 magnetization
Broyden mixing:
rms(total) = 0.47961E+00 rms(broyden)= 0.47954E+00
rms(prec ) = 0.58305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
1.1151 1.4458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -2991.39634414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13027078
PAW double counting = 4885.67169901 -4824.19731905
entropy T*S EENTRO = 0.01716748
eigenvalues EBANDS = -612.60011238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78983363 eV
energy without entropy = -91.80700111 energy(sigma->0) = -91.79555612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3760687E+00 (-0.5485600E-01)
number of electron 50.0000114 magnetization
augmentation part 2.0668056 magnetization
Broyden mixing:
rms(total) = 0.16102E+00 rms(broyden)= 0.16101E+00
rms(prec ) = 0.21938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1919 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -3007.03186396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44182807
PAW double counting = 5663.12537946 -5601.66437944
entropy T*S EENTRO = 0.01494539
eigenvalues EBANDS = -597.88447910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41376493 eV
energy without entropy = -91.42871031 energy(sigma->0) = -91.41874672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7939497E-01 (-0.1300195E-01)
number of electron 50.0000114 magnetization
augmentation part 2.0692475 magnetization
Broyden mixing:
rms(total) = 0.42031E-01 rms(broyden)= 0.42010E-01
rms(prec ) = 0.84286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
2.4346 1.0994 1.0994 1.6777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -3022.59219602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43700528
PAW double counting = 5961.50239494 -5900.09461224
entropy T*S EENTRO = 0.01483106
eigenvalues EBANDS = -583.18659765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33436996 eV
energy without entropy = -91.34920103 energy(sigma->0) = -91.33931365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8054593E-02 (-0.4407082E-02)
number of electron 50.0000113 magnetization
augmentation part 2.0585965 magnetization
Broyden mixing:
rms(total) = 0.30054E-01 rms(broyden)= 0.30042E-01
rms(prec ) = 0.52417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
2.5023 2.5023 0.9532 1.1669 1.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -3032.41911652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82703103
PAW double counting = 5976.51884830 -5915.12663923
entropy T*S EENTRO = 0.01530012
eigenvalues EBANDS = -573.72654373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32631537 eV
energy without entropy = -91.34161548 energy(sigma->0) = -91.33141541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4754101E-02 (-0.1305256E-02)
number of electron 50.0000113 magnetization
augmentation part 2.0657671 magnetization
Broyden mixing:
rms(total) = 0.14404E-01 rms(broyden)= 0.14397E-01
rms(prec ) = 0.29241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6640
2.8039 1.9529 1.9529 0.9500 1.1622 1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -3033.62625544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73245161
PAW double counting = 5894.13005640 -5832.69085095
entropy T*S EENTRO = 0.01525737
eigenvalues EBANDS = -572.47653312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33106947 eV
energy without entropy = -91.34632684 energy(sigma->0) = -91.33615526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2995746E-02 (-0.2774730E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0658656 magnetization
Broyden mixing:
rms(total) = 0.10216E-01 rms(broyden)= 0.10216E-01
rms(prec ) = 0.18502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7660
3.5179 2.4454 2.1560 1.1578 1.1578 0.9537 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -3036.53861507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83644396
PAW double counting = 5916.45917695 -5855.01864898
entropy T*S EENTRO = 0.01524009
eigenvalues EBANDS = -569.67246683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33406521 eV
energy without entropy = -91.34930531 energy(sigma->0) = -91.33914524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3313982E-02 (-0.1445058E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0637543 magnetization
Broyden mixing:
rms(total) = 0.44404E-02 rms(broyden)= 0.44375E-02
rms(prec ) = 0.89823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8075
3.9393 2.3321 2.3321 0.9427 1.3558 1.1712 1.1935 1.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -3038.15221817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85309242
PAW double counting = 5914.85674218 -5853.41630935
entropy T*S EENTRO = 0.01530518
eigenvalues EBANDS = -568.07879613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33737920 eV
energy without entropy = -91.35268438 energy(sigma->0) = -91.34248092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.3534345E-02 (-0.9556054E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0642717 magnetization
Broyden mixing:
rms(total) = 0.41967E-02 rms(broyden)= 0.41943E-02
rms(prec ) = 0.64348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8725
5.2695 2.6268 2.2940 1.4841 0.9210 1.0657 1.0657 1.0630 1.0630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -3038.60727279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84710472
PAW double counting = 5916.72814261 -5855.28749619
entropy T*S EENTRO = 0.01535452
eigenvalues EBANDS = -567.62155107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34091354 eV
energy without entropy = -91.35626806 energy(sigma->0) = -91.34603171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8646135E-03 (-0.2337182E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0632850 magnetization
Broyden mixing:
rms(total) = 0.33943E-02 rms(broyden)= 0.33935E-02
rms(prec ) = 0.49497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8669
5.7399 2.7285 2.0836 1.9804 1.1383 1.1383 0.9417 0.9417 0.9881 0.9881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -3038.86117174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85666346
PAW double counting = 5920.76772990 -5859.32981508
entropy T*S EENTRO = 0.01535034
eigenvalues EBANDS = -567.37533971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34177815 eV
energy without entropy = -91.35712849 energy(sigma->0) = -91.34689493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1065598E-02 (-0.2487114E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0637852 magnetization
Broyden mixing:
rms(total) = 0.12513E-02 rms(broyden)= 0.12488E-02
rms(prec ) = 0.23458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9775
6.7686 3.1081 2.5278 1.9661 1.1624 1.1624 1.1723 0.9574 0.9574 0.9849
0.9849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -3038.79571928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84759963
PAW double counting = 5916.49156141 -5855.05181338
entropy T*S EENTRO = 0.01532343
eigenvalues EBANDS = -567.43460024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34284375 eV
energy without entropy = -91.35816718 energy(sigma->0) = -91.34795156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7723242E-03 (-0.7331895E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0639164 magnetization
Broyden mixing:
rms(total) = 0.13494E-02 rms(broyden)= 0.13492E-02
rms(prec ) = 0.18163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0333
7.0445 3.6044 2.5595 2.1971 1.8404 1.1477 1.1477 0.9640 0.9640 0.9284
1.0009 1.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -3038.79519276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84668300
PAW double counting = 5917.13467361 -5855.69478227
entropy T*S EENTRO = 0.01531860
eigenvalues EBANDS = -567.43512094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34361608 eV
energy without entropy = -91.35893468 energy(sigma->0) = -91.34872228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.3077874E-03 (-0.4287167E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0640584 magnetization
Broyden mixing:
rms(total) = 0.90511E-03 rms(broyden)= 0.90477E-03
rms(prec ) = 0.11456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0320
7.2240 3.9947 2.5332 2.5332 1.7936 1.0186 1.0186 1.1670 1.1670 1.0639
1.0639 0.9192 0.9192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -3038.73304891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84337065
PAW double counting = 5915.53039845 -5854.08978420
entropy T*S EENTRO = 0.01532627
eigenvalues EBANDS = -567.49499079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34392386 eV
energy without entropy = -91.35925013 energy(sigma->0) = -91.34903262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.7830044E-04 (-0.2200504E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0638202 magnetization
Broyden mixing:
rms(total) = 0.59926E-03 rms(broyden)= 0.59868E-03
rms(prec ) = 0.76234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0550
7.6685 4.4594 2.7170 2.4867 1.6948 1.6948 1.0130 1.0130 1.1711 1.1711
0.9801 0.9801 0.8599 0.8599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -3038.75570956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84466164
PAW double counting = 5916.31114570 -5854.87116793
entropy T*S EENTRO = 0.01533245
eigenvalues EBANDS = -567.47306913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34400216 eV
energy without entropy = -91.35933462 energy(sigma->0) = -91.34911298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.3081075E-04 (-0.4262649E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0637513 magnetization
Broyden mixing:
rms(total) = 0.44523E-03 rms(broyden)= 0.44516E-03
rms(prec ) = 0.56394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0037
7.7259 4.6004 2.6244 2.6244 1.8740 1.4998 1.0412 1.0412 1.1577 1.1577
0.9414 0.9556 0.9556 0.9280 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -3038.76427421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84529768
PAW double counting = 5916.87813463 -5855.43826809
entropy T*S EENTRO = 0.01532971
eigenvalues EBANDS = -567.46505738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34403298 eV
energy without entropy = -91.35936269 energy(sigma->0) = -91.34914288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1045784E-04 (-0.2512634E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0637495 magnetization
Broyden mixing:
rms(total) = 0.21494E-03 rms(broyden)= 0.21476E-03
rms(prec ) = 0.27453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9961
7.8466 4.7084 2.7239 2.5692 1.9147 1.5285 1.0525 1.0525 1.2824 1.2824
1.1461 1.1461 0.9657 0.9657 0.9093 0.8440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -3038.76161101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84526281
PAW double counting = 5916.74094753 -5855.30105100
entropy T*S EENTRO = 0.01532756
eigenvalues EBANDS = -567.46772400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34404343 eV
energy without entropy = -91.35937099 energy(sigma->0) = -91.34915262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.7888642E-05 (-0.1773641E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0637495 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.94965347
-Hartree energ DENC = -3038.75782462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84510055
PAW double counting = 5916.52404063 -5855.08409937
entropy T*S EENTRO = 0.01532630
eigenvalues EBANDS = -567.47139947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34405132 eV
energy without entropy = -91.35937762 energy(sigma->0) = -91.34916009
--------------------------------------------------------------------------------------------------------
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 -79.7237 2 -79.7213 3 -79.7117 4 -79.7824 5 -93.1435
6 -93.1510 7 -93.1607 8 -93.1640 9 -39.6997 10 -39.6603
11 -39.6779 12 -39.6456 13 -39.7063 14 -39.7174 15 -40.4538
16 -39.6806 17 -39.6788 18 -40.4567
E-fermi : -5.7171 XC(G=0): -2.6015 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3420 2.00000
2 -23.8165 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
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-16.771 20.580 0.040 0.025 -0.000 -0.051 -0.032 0.000
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-0.020 0.025 0.011 -10.254 0.062 -0.015 12.667 -0.082
0.000 -0.000 -0.038 0.062 -10.362 0.050 -0.082 12.811
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total augmentation occupancy for first ion, spin component: 1
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-0.000 -0.000 0.052 -0.084 0.428 0.015 -0.024 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 231.32340 1162.71563 -322.09142 -19.52074 -45.31909 -730.90748
Hartree 904.47201 1627.40911 506.87138 -23.85166 -33.95441 -475.04884
E(xc) -204.52255 -204.06035 -204.90936 0.10909 -0.00548 -0.61391
Local -1711.69096 -3349.08826 -775.74909 47.52122 79.13283 1182.51364
n-local 14.58316 14.32406 15.34220 -0.75217 0.05996 0.86885
augment 7.57217 7.02771 7.97733 -0.02006 0.01441 0.76701
Kinetic 747.69875 731.72954 762.16801 -3.55329 0.12806 22.40238
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0309704 -2.4094913 -2.8579001 -0.0676094 0.0562803 -0.0183498
in kB -4.8561521 -3.8604323 -4.5788628 -0.1083223 0.0901710 -0.0293997
external PRESSURE = -4.4318157 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
-----------------------------------------------------------------------------------------------
-.296E+02 0.176E+03 0.632E+02 0.296E+02 -.189E+03 -.714E+02 0.207E-02 0.129E+02 0.810E+01 0.359E-04 -.168E-03 0.705E-04
-.157E+03 -.518E+02 0.141E+03 0.168E+03 0.552E+02 -.157E+03 -.105E+02 -.338E+01 0.152E+02 0.975E-04 0.156E-03 -.268E-03
0.938E+02 0.646E+02 -.195E+03 -.941E+02 -.718E+02 0.217E+03 0.369E+00 0.726E+01 -.215E+02 -.616E-04 -.703E-04 0.447E-03
0.885E+02 -.147E+03 0.240E+02 -.100E+03 0.152E+03 -.332E+02 0.117E+02 -.579E+01 0.905E+01 -.443E-04 0.235E-03 0.127E-03
0.113E+03 0.141E+03 -.680E+01 -.115E+03 -.144E+03 0.656E+01 0.257E+01 0.239E+01 0.226E+00 -.302E-03 0.108E-03 0.463E-03
-.163E+03 0.889E+02 0.361E+02 0.166E+03 -.905E+02 -.361E+02 -.327E+01 0.155E+01 -.147E-01 0.208E-03 0.526E-03 -.210E-03
0.101E+03 -.979E+02 -.132E+03 -.103E+03 0.997E+02 0.134E+03 0.151E+01 -.183E+01 -.228E+01 0.158E-03 -.965E-04 -.123E-04
-.645E+02 -.158E+03 0.648E+02 0.657E+02 0.161E+03 -.657E+02 -.127E+01 -.329E+01 0.924E+00 -.297E-04 -.282E-03 0.120E-04
0.941E+01 0.425E+02 -.280E+02 -.940E+01 -.452E+02 0.298E+02 -.215E-01 0.268E+01 -.180E+01 -.209E-04 -.497E-04 0.477E-04
0.443E+02 0.149E+02 0.292E+02 -.466E+02 -.149E+02 -.313E+02 0.237E+01 -.127E-01 0.210E+01 -.294E-04 -.785E-05 0.196E-04
-.283E+02 0.268E+02 0.396E+02 0.294E+02 -.283E+02 -.423E+02 -.111E+01 0.149E+01 0.263E+01 0.139E-04 -.993E-05 -.582E-04
-.437E+02 0.121E+02 -.295E+02 0.457E+02 -.123E+02 0.319E+02 -.204E+01 0.197E+00 -.240E+01 0.231E-04 0.289E-04 0.352E-04
0.498E+02 -.191E+02 -.969E+01 -.529E+02 0.199E+02 0.944E+01 0.309E+01 -.812E+00 0.227E+00 0.492E-05 0.438E-06 0.563E-04
-.810E+01 -.244E+02 -.484E+02 0.948E+01 0.257E+02 0.511E+02 -.135E+01 -.121E+01 -.265E+01 0.108E-04 0.259E-04 0.300E-04
-.220E+01 -.172E+02 0.251E+01 0.511E+01 0.212E+02 -.150E+01 -.290E+01 -.401E+01 -.100E+01 0.371E-04 -.193E-04 0.259E-04
0.550E+01 -.301E+02 0.447E+02 -.644E+01 0.315E+02 -.475E+02 0.932E+00 -.144E+01 0.274E+01 0.220E-04 0.224E-04 -.248E-04
-.352E+02 -.369E+02 -.168E+02 0.372E+02 0.387E+02 0.185E+02 -.199E+01 -.184E+01 -.164E+01 -.514E-04 0.402E-05 0.230E-06
0.247E+02 0.578E+01 0.118E+02 -.276E+02 -.983E+01 -.128E+02 0.291E+01 0.403E+01 0.101E+01 0.698E-04 0.194E-04 0.330E-04
-----------------------------------------------------------------------------------------------
-.943E+00 -.885E+01 -.891E+01 -.355E-13 -.870E-13 -.497E-13 0.969E+00 0.887E+01 0.891E+01 0.141E-03 0.422E-03 0.794E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70986 2.27833 4.93220 0.026858 0.017681 -0.012465
5.89269 4.58025 4.11877 -0.049465 -0.000901 0.023960
3.13911 3.47923 6.80128 0.030777 0.022165 -0.056353
3.77161 5.68933 5.38859 0.039765 0.033772 -0.058867
3.29951 2.20665 5.76724 0.014526 -0.039750 -0.008443
6.12020 2.99834 4.50029 -0.007582 -0.037597 -0.005407
3.00671 5.11905 6.72257 -0.018235 0.001291 0.044787
5.12346 5.98036 4.50028 -0.006922 0.021844 -0.003696
3.30770 0.97297 6.58878 -0.016401 -0.039967 0.031371
2.18302 2.21706 4.78133 -0.003152 -0.006100 0.003351
6.63302 2.31009 3.29029 -0.001656 -0.008174 -0.013927
7.08087 2.90743 5.63549 -0.004537 0.003589 0.011655
1.57475 5.49545 6.61550 -0.039589 0.010781 -0.021212
3.63324 5.67831 7.94572 0.032492 0.013755 0.060094
3.15173 8.96366 4.67645 0.012146 0.041387 0.005940
4.69709 6.63876 3.24215 -0.001817 -0.018272 -0.041114
6.05488 6.84223 5.27624 0.018213 0.005727 0.049798
2.72142 8.36769 4.52740 -0.025423 -0.021232 -0.009473
-----------------------------------------------------------------------------------
total drift: 0.026328 0.021504 -0.004421
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3440513219 eV
energy without entropy= -91.3593776210 energy(sigma->0) = -91.34916009
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.218
2 1.236 2.975 0.005 4.215
3 1.239 2.966 0.005 4.211
4 1.234 2.980 0.005 4.218
5 0.672 0.957 0.306 1.936
6 0.671 0.955 0.308 1.934
7 0.674 0.959 0.307 1.940
8 0.672 0.956 0.307 1.935
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.25 26.15
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): 159.092
User time (sec): 158.352
System time (sec): 0.740
Elapsed time (sec): 159.238
Maximum memory used (kb): 888480.
Average memory used (kb): N/A
Minor page faults: 133168
Major page faults: 0
Voluntary context switches: 2756