iterations/neb0_image08_iter249_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:07:46
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.473 0.223 0.494- 6 1.63 5 1.64
2 0.591 0.455 0.422- 8 1.64 6 1.64
3 0.315 0.350 0.673- 5 1.65 7 1.65
4 0.370 0.572 0.530- 7 1.64 8 1.64
5 0.332 0.218 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.295 0.453- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.300 0.514 0.666- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.510 0.596 0.447- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.333 0.099 0.665- 5 1.48
10 0.220 0.212 0.478- 5 1.49
11 0.663 0.231 0.328- 6 1.48
12 0.711 0.282 0.564- 6 1.49
13 0.157 0.553 0.658- 7 1.48
14 0.367 0.569 0.787- 7 1.49
15 0.312 0.913 0.474- 18 0.75
16 0.472 0.653 0.315- 8 1.49
17 0.598 0.688 0.526- 8 1.49
18 0.273 0.849 0.474- 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)
0.472763740 0.223152970 0.493631690
0.590864530 0.455094660 0.422487860
0.314873540 0.350287670 0.673169360
0.370491880 0.571870200 0.529697010
0.331658280 0.217859960 0.576846910
0.613562560 0.295291690 0.452546180
0.299913200 0.514189220 0.666153370
0.510413330 0.595950130 0.446938820
0.332911900 0.098537560 0.664734230
0.220325860 0.212167970 0.478403580
0.663052530 0.231147810 0.328448590
0.710596940 0.281629630 0.564298500
0.156873250 0.552804630 0.658312160
0.366755700 0.569360030 0.787129180
0.312014720 0.913235310 0.474206160
0.472286180 0.652806090 0.314565960
0.597642800 0.687643450 0.525959680
0.273085300 0.849488900 0.473528470
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)
0.47276374 0.22315297 0.49363169
0.59086453 0.45509466 0.42248786
0.31487354 0.35028767 0.67316936
0.37049188 0.57187020 0.52969701
0.33165828 0.21785996 0.57684691
0.61356256 0.29529169 0.45254618
0.29991320 0.51418922 0.66615337
0.51041333 0.59595013 0.44693882
0.33291190 0.09853756 0.66473423
0.22032586 0.21216797 0.47840358
0.66305253 0.23114781 0.32844859
0.71059694 0.28162963 0.56429850
0.15687325 0.55280463 0.65831216
0.36675570 0.56936003 0.78712918
0.31201472 0.91323531 0.47420616
0.47228618 0.65280609 0.31456596
0.59764280 0.68764345 0.52595968
0.27308530 0.84948890 0.47352847
position of ions in cartesian coordinates (Angst):
4.72763740 2.23152970 4.93631690
5.90864530 4.55094660 4.22487860
3.14873540 3.50287670 6.73169360
3.70491880 5.71870200 5.29697010
3.31658280 2.17859960 5.76846910
6.13562560 2.95291690 4.52546180
2.99913200 5.14189220 6.66153370
5.10413330 5.95950130 4.46938820
3.32911900 0.98537560 6.64734230
2.20325860 2.12167970 4.78403580
6.63052530 2.31147810 3.28448590
7.10596940 2.81629630 5.64298500
1.56873250 5.52804630 6.58312160
3.66755700 5.69360030 7.87129180
3.12014720 9.13235310 4.74206160
4.72286180 6.52806090 3.14565960
5.97642800 6.87643450 5.25959680
2.73085300 8.49488900 4.73528470
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
Maximum index for augmentation-charges 4064 (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) : 0.3745119E+03 (-0.1428577E+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 = 1078.34812567
-Hartree energ DENC = -2868.79935685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10577748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00532571
eigenvalues EBANDS = -267.87283924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.51185076 eV
energy without entropy = 374.50652505 energy(sigma->0) = 374.51007553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3706464E+03 (-0.3582103E+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 = 1078.34812567
-Hartree energ DENC = -2868.79935685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10577748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00186976
eigenvalues EBANDS = -638.51579320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.86544086 eV
energy without entropy = 3.86357110 energy(sigma->0) = 3.86481761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1006499E+03 (-0.1003275E+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 = 1078.34812567
-Hartree energ DENC = -2868.79935685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10577748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01455280
eigenvalues EBANDS = -739.17840974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.78449264 eV
energy without entropy = -96.79904544 energy(sigma->0) = -96.78934357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4508602E+01 (-0.4496246E+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 = 1078.34812567
-Hartree energ DENC = -2868.79935685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10577748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01707615
eigenvalues EBANDS = -743.68953527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29309482 eV
energy without entropy = -101.31017098 energy(sigma->0) = -101.29878688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8687496E-01 (-0.8682694E-01)
number of electron 50.0000014 magnetization
augmentation part 2.7055998 magnetization
Broyden mixing:
rms(total) = 0.22788E+01 rms(broyden)= 0.22779E+01
rms(prec ) = 0.27820E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -2868.79935685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10577748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01675912
eigenvalues EBANDS = -743.77609320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37996979 eV
energy without entropy = -101.39672891 energy(sigma->0) = -101.38555616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8713103E+01 (-0.3102068E+01)
number of electron 50.0000010 magnetization
augmentation part 2.1372585 magnetization
Broyden mixing:
rms(total) = 0.11928E+01 rms(broyden)= 0.11924E+01
rms(prec ) = 0.13252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
1.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -2971.01841818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96235450
PAW double counting = 3166.82115777 -3105.22387941
entropy T*S EENTRO = 0.01924068
eigenvalues EBANDS = -638.21059891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66686667 eV
energy without entropy = -92.68610735 energy(sigma->0) = -92.67328023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8736370E+00 (-0.1728073E+00)
number of electron 50.0000010 magnetization
augmentation part 2.0507941 magnetization
Broyden mixing:
rms(total) = 0.48004E+00 rms(broyden)= 0.47997E+00
rms(prec ) = 0.58329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.1145 1.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -2997.67021654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16430350
PAW double counting = 4899.43366070 -4837.96883235
entropy T*S EENTRO = 0.01656403
eigenvalues EBANDS = -612.75198591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79322969 eV
energy without entropy = -91.80979373 energy(sigma->0) = -91.79875104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3757945E+00 (-0.5417328E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0689369 magnetization
Broyden mixing:
rms(total) = 0.16206E+00 rms(broyden)= 0.16205E+00
rms(prec ) = 0.22036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
2.1946 1.1134 1.1134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -3013.28276453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47301586
PAW double counting = 5678.98440449 -5617.53349052
entropy T*S EENTRO = 0.01455915
eigenvalues EBANDS = -598.05643651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41743519 eV
energy without entropy = -91.43199434 energy(sigma->0) = -91.42228824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7977736E-01 (-0.1330599E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0719546 magnetization
Broyden mixing:
rms(total) = 0.42005E-01 rms(broyden)= 0.41984E-01
rms(prec ) = 0.84344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5861
2.4438 1.1017 1.1017 1.6971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -3028.86626055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47009912
PAW double counting = 5980.80028223 -5919.40130149
entropy T*S EENTRO = 0.01440974
eigenvalues EBANDS = -583.33816375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33765783 eV
energy without entropy = -91.35206757 energy(sigma->0) = -91.34246107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7990516E-02 (-0.4612001E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0608274 magnetization
Broyden mixing:
rms(total) = 0.30740E-01 rms(broyden)= 0.30728E-01
rms(prec ) = 0.52953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6661
2.5152 2.5152 0.9546 1.1728 1.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -3038.86709875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86641688
PAW double counting = 5994.93315297 -5933.55076930
entropy T*S EENTRO = 0.01486534
eigenvalues EBANDS = -573.70951133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32966731 eV
energy without entropy = -91.34453265 energy(sigma->0) = -91.33462242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4917881E-02 (-0.1541545E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0690551 magnetization
Broyden mixing:
rms(total) = 0.15915E-01 rms(broyden)= 0.15905E-01
rms(prec ) = 0.30160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6740
2.8296 1.9842 1.9842 0.9394 1.1532 1.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -3039.89136495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75764872
PAW double counting = 5908.00652516 -5846.57399113
entropy T*S EENTRO = 0.01485172
eigenvalues EBANDS = -572.63153157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33458519 eV
energy without entropy = -91.34943691 energy(sigma->0) = -91.33953576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2778449E-02 (-0.2845926E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0690526 magnetization
Broyden mixing:
rms(total) = 0.11402E-01 rms(broyden)= 0.11401E-01
rms(prec ) = 0.19353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8104
3.7116 2.4778 2.1895 1.1686 1.1686 0.9317 1.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -3042.82855060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86384326
PAW double counting = 5932.55168769 -5871.11893559
entropy T*S EENTRO = 0.01483967
eigenvalues EBANDS = -569.80352495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33736364 eV
energy without entropy = -91.35220331 energy(sigma->0) = -91.34231020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3646308E-02 (-0.2741184E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0650963 magnetization
Broyden mixing:
rms(total) = 0.55144E-02 rms(broyden)= 0.55081E-02
rms(prec ) = 0.94279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8283
4.1919 2.3722 2.3722 1.3491 0.9593 1.0896 1.1459 1.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -3044.78274214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89822495
PAW double counting = 5938.72476638 -5877.29628589
entropy T*S EENTRO = 0.01493368
eigenvalues EBANDS = -567.88318380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34100995 eV
energy without entropy = -91.35594363 energy(sigma->0) = -91.34598784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3091213E-02 (-0.8327464E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0667829 magnetization
Broyden mixing:
rms(total) = 0.26543E-02 rms(broyden)= 0.26517E-02
rms(prec ) = 0.49438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9629
5.6863 2.7099 2.3428 1.7188 0.9258 1.0501 1.0501 1.0912 1.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -3044.92232583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88094236
PAW double counting = 5935.78487935 -5874.35279064
entropy T*S EENTRO = 0.01497848
eigenvalues EBANDS = -567.73306176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34410116 eV
energy without entropy = -91.35907964 energy(sigma->0) = -91.34909399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1457787E-02 (-0.1814865E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0662901 magnetization
Broyden mixing:
rms(total) = 0.19977E-02 rms(broyden)= 0.19972E-02
rms(prec ) = 0.33387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9370
6.0594 2.7625 2.1216 2.1216 0.9496 0.9496 1.1459 1.1459 1.0569 1.0569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -3045.17704314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88640227
PAW double counting = 5938.32359806 -5876.89428396
entropy T*S EENTRO = 0.01497940
eigenvalues EBANDS = -567.48248846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34555895 eV
energy without entropy = -91.36053835 energy(sigma->0) = -91.35055208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1036352E-02 (-0.1379779E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0666458 magnetization
Broyden mixing:
rms(total) = 0.99154E-03 rms(broyden)= 0.99025E-03
rms(prec ) = 0.18370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0487
6.9301 3.3332 2.5812 1.9788 1.4456 1.1568 1.1568 0.9413 0.9413 1.0350
1.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -3045.08234207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87731783
PAW double counting = 5934.37310667 -5872.94195658
entropy T*S EENTRO = 0.01494538
eigenvalues EBANDS = -567.57094340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34659530 eV
energy without entropy = -91.36154068 energy(sigma->0) = -91.35157710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.5138383E-03 (-0.4665841E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0665257 magnetization
Broyden mixing:
rms(total) = 0.10740E-02 rms(broyden)= 0.10738E-02
rms(prec ) = 0.14389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0270
7.1108 3.4795 2.5457 2.1581 1.7725 1.1458 1.1458 0.9176 0.9636 0.9636
1.0606 1.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -3045.11951758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87957891
PAW double counting = 5935.98591833 -5874.55536848
entropy T*S EENTRO = 0.01494763
eigenvalues EBANDS = -567.53594482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34710914 eV
energy without entropy = -91.36205677 energy(sigma->0) = -91.35209168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1704952E-03 (-0.2069564E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0664935 magnetization
Broyden mixing:
rms(total) = 0.44719E-03 rms(broyden)= 0.44682E-03
rms(prec ) = 0.62571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1232
7.5007 4.3247 2.5966 2.5966 1.7625 1.1246 1.1246 1.1711 1.1711 1.3095
0.9775 0.9708 0.9708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -3045.08256871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87777104
PAW double counting = 5934.73371160 -5873.30287355
entropy T*S EENTRO = 0.01496378
eigenvalues EBANDS = -567.57156066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34727963 eV
energy without entropy = -91.36224341 energy(sigma->0) = -91.35226756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.9361483E-04 (-0.1455527E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0664246 magnetization
Broyden mixing:
rms(total) = 0.39355E-03 rms(broyden)= 0.39334E-03
rms(prec ) = 0.50272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0774
7.6893 4.4676 2.6507 2.4842 1.8120 1.5353 1.1269 1.1269 1.1602 1.1602
0.9508 0.9508 0.9845 0.9845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -3045.07634454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87772459
PAW double counting = 5934.83672623 -5873.40601152
entropy T*S EENTRO = 0.01496754
eigenvalues EBANDS = -567.57771242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34737325 eV
energy without entropy = -91.36234079 energy(sigma->0) = -91.35236243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1356354E-04 (-0.2007897E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0663797 magnetization
Broyden mixing:
rms(total) = 0.23809E-03 rms(broyden)= 0.23805E-03
rms(prec ) = 0.31398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0646
7.7296 4.6342 2.5888 2.5888 1.9331 1.3939 1.3939 1.2060 1.2060 1.1776
1.1776 1.0566 0.9399 0.9713 0.9713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -3045.08686862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87838882
PAW double counting = 5935.24709046 -5873.81649897
entropy T*S EENTRO = 0.01496300
eigenvalues EBANDS = -567.56773838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34738681 eV
energy without entropy = -91.36234982 energy(sigma->0) = -91.35237448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1444452E-04 (-0.4513881E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0663326 magnetization
Broyden mixing:
rms(total) = 0.25719E-03 rms(broyden)= 0.25694E-03
rms(prec ) = 0.32939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0757
7.9336 5.0070 2.9506 2.6867 1.9464 1.9464 1.2312 1.2312 1.1881 1.1881
1.1349 1.1349 0.9481 0.9481 0.9166 0.8191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -3045.08963670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87859789
PAW double counting = 5935.11704793 -5873.68649749
entropy T*S EENTRO = 0.01495457
eigenvalues EBANDS = -567.56514432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34740126 eV
energy without entropy = -91.36235582 energy(sigma->0) = -91.35238611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2754987E-05 (-0.1094779E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0663326 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.34812567
-Hartree energ DENC = -3045.08735630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87843147
PAW double counting = 5935.05322583 -5873.62264199
entropy T*S EENTRO = 0.01495694
eigenvalues EBANDS = -567.56729684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34740401 eV
energy without entropy = -91.36236096 energy(sigma->0) = -91.35238966
--------------------------------------------------------------------------------------------------------
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 -79.7438 2 -79.7207 3 -79.7128 4 -79.7545 5 -93.1423
6 -93.1407 7 -93.1599 8 -93.1599 9 -39.6919 10 -39.6676
11 -39.6832 12 -39.6557 13 -39.7162 14 -39.7142 15 -40.4721
16 -39.6502 17 -39.6544 18 -40.4694
E-fermi : -5.7087 XC(G=0): -2.5990 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3478 2.00000
2 -23.8346 2.00000
3 -23.7965 2.00000
4 -23.2642 2.00000
5 -14.3340 2.00000
6 -13.1420 2.00000
7 -13.0557 2.00000
8 -11.1192 2.00000
9 -10.2695 2.00000
10 -9.6165 2.00000
11 -9.3368 2.00000
12 -9.2240 2.00000
13 -9.1773 2.00000
14 -9.0785 2.00000
15 -8.7846 2.00000
16 -8.6207 2.00000
17 -8.1767 2.00000
18 -7.6101 2.00000
19 -7.5716 2.00000
20 -7.2555 2.00000
21 -7.0551 2.00000
22 -6.8778 2.00000
23 -6.1895 2.00352
24 -6.1593 2.00651
25 -5.8713 1.98646
26 0.1635 0.00000
27 0.3927 0.00000
28 0.5466 0.00000
29 0.5590 0.00000
30 0.7386 0.00000
31 1.3114 0.00000
32 1.3811 0.00000
33 1.5212 0.00000
34 1.5761 0.00000
35 1.7259 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3483 2.00000
2 -23.8351 2.00000
3 -23.7970 2.00000
4 -23.2647 2.00000
5 -14.3343 2.00000
6 -13.1424 2.00000
7 -13.0559 2.00000
8 -11.1197 2.00000
9 -10.2678 2.00000
10 -9.6184 2.00000
11 -9.3365 2.00000
12 -9.2256 2.00000
13 -9.1779 2.00000
14 -9.0789 2.00000
15 -8.7847 2.00000
16 -8.6212 2.00000
17 -8.1776 2.00000
18 -7.6116 2.00000
19 -7.5720 2.00000
20 -7.2561 2.00000
21 -7.0556 2.00000
22 -6.8788 2.00000
23 -6.1904 2.00345
24 -6.1582 2.00664
25 -5.8766 1.99882
26 0.2964 0.00000
27 0.3523 0.00000
28 0.5055 0.00000
29 0.7234 0.00000
30 0.7361 0.00000
31 0.9903 0.00000
32 1.3752 0.00000
33 1.5666 0.00000
34 1.6626 0.00000
35 1.7164 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3484 2.00000
2 -23.8350 2.00000
3 -23.7969 2.00000
4 -23.2647 2.00000
5 -14.3337 2.00000
6 -13.1435 2.00000
7 -13.0563 2.00000
8 -11.1189 2.00000
9 -10.2333 2.00000
10 -9.6081 2.00000
11 -9.4786 2.00000
12 -9.2739 2.00000
13 -9.1983 2.00000
14 -8.9047 2.00000
15 -8.7624 2.00000
16 -8.6195 2.00000
17 -8.2011 2.00000
18 -7.6103 2.00000
19 -7.5718 2.00000
20 -7.2550 2.00000
21 -7.0558 2.00000
22 -6.8928 2.00000
23 -6.1927 2.00329
24 -6.1614 2.00624
25 -5.8677 1.97739
26 0.2592 0.00000
27 0.3915 0.00000
28 0.4980 0.00000
29 0.6575 0.00000
30 0.9362 0.00000
31 1.0326 0.00000
32 1.3368 0.00000
33 1.5298 0.00000
34 1.6774 0.00000
35 1.7376 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3483 2.00000
2 -23.8349 2.00000
3 -23.7970 2.00000
4 -23.2648 2.00000
5 -14.3342 2.00000
6 -13.1423 2.00000
7 -13.0559 2.00000
8 -11.1198 2.00000
9 -10.2694 2.00000
10 -9.6171 2.00000
11 -9.3372 2.00000
12 -9.2247 2.00000
13 -9.1776 2.00000
14 -9.0794 2.00000
15 -8.7851 2.00000
16 -8.6202 2.00000
17 -8.1778 2.00000
18 -7.6112 2.00000
19 -7.5723 2.00000
20 -7.2566 2.00000
21 -7.0541 2.00000
22 -6.8787 2.00000
23 -6.1916 2.00337
24 -6.1592 2.00651
25 -5.8737 1.99229
26 0.2489 0.00000
27 0.4604 0.00000
28 0.5441 0.00000
29 0.6706 0.00000
30 0.7586 0.00000
31 0.8080 0.00000
32 1.3544 0.00000
33 1.4519 0.00000
34 1.6830 0.00000
35 1.7546 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3484 2.00000
2 -23.8350 2.00000
3 -23.7970 2.00000
4 -23.2646 2.00000
5 -14.3338 2.00000
6 -13.1436 2.00000
7 -13.0562 2.00000
8 -11.1189 2.00000
9 -10.2313 2.00000
10 -9.6094 2.00000
11 -9.4782 2.00000
12 -9.2745 2.00000
13 -9.1989 2.00000
14 -8.9044 2.00000
15 -8.7621 2.00000
16 -8.6195 2.00000
17 -8.2014 2.00000
18 -7.6106 2.00000
19 -7.5716 2.00000
20 -7.2544 2.00000
21 -7.0558 2.00000
22 -6.8925 2.00000
23 -6.1933 2.00324
24 -6.1593 2.00650
25 -5.8723 1.98904
26 0.3307 0.00000
27 0.4603 0.00000
28 0.5430 0.00000
29 0.6473 0.00000
30 0.9371 0.00000
31 1.0641 0.00000
32 1.3181 0.00000
33 1.4464 0.00000
34 1.4823 0.00000
35 1.6740 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3484 2.00000
2 -23.8350 2.00000
3 -23.7968 2.00000
4 -23.2647 2.00000
5 -14.3337 2.00000
6 -13.1436 2.00000
7 -13.0563 2.00000
8 -11.1188 2.00000
9 -10.2330 2.00000
10 -9.6083 2.00000
11 -9.4784 2.00000
12 -9.2739 2.00000
13 -9.1987 2.00000
14 -8.9049 2.00000
15 -8.7623 2.00000
16 -8.6186 2.00000
17 -8.2015 2.00000
18 -7.6103 2.00000
19 -7.5718 2.00000
20 -7.2550 2.00000
21 -7.0544 2.00000
22 -6.8926 2.00000
23 -6.1941 2.00319
24 -6.1605 2.00635
25 -5.8695 1.98206
26 0.3307 0.00000
27 0.3695 0.00000
28 0.5561 0.00000
29 0.7369 0.00000
30 0.9546 0.00000
31 1.0510 0.00000
32 1.2703 0.00000
33 1.3690 0.00000
34 1.4898 0.00000
35 1.6636 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3484 2.00000
2 -23.8350 2.00000
3 -23.7970 2.00000
4 -23.2646 2.00000
5 -14.3343 2.00000
6 -13.1424 2.00000
7 -13.0559 2.00000
8 -11.1198 2.00000
9 -10.2675 2.00000
10 -9.6187 2.00000
11 -9.3364 2.00000
12 -9.2257 2.00000
13 -9.1777 2.00000
14 -9.0793 2.00000
15 -8.7846 2.00000
16 -8.6203 2.00000
17 -8.1781 2.00000
18 -7.6114 2.00000
19 -7.5722 2.00000
20 -7.2557 2.00000
21 -7.0543 2.00000
22 -6.8786 2.00000
23 -6.1919 2.00334
24 -6.1572 2.00676
25 -5.8786 2.00312
26 0.2854 0.00000
27 0.4126 0.00000
28 0.5358 0.00000
29 0.7330 0.00000
30 0.9037 0.00000
31 1.0225 0.00000
32 1.1712 0.00000
33 1.3935 0.00000
34 1.6443 0.00000
35 1.7520 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3480 2.00000
2 -23.8346 2.00000
3 -23.7966 2.00000
4 -23.2642 2.00000
5 -14.3336 2.00000
6 -13.1434 2.00000
7 -13.0560 2.00000
8 -11.1185 2.00000
9 -10.2308 2.00000
10 -9.6093 2.00000
11 -9.4779 2.00000
12 -9.2740 2.00000
13 -9.1991 2.00000
14 -8.9042 2.00000
15 -8.7619 2.00000
16 -8.6182 2.00000
17 -8.2016 2.00000
18 -7.6099 2.00000
19 -7.5710 2.00000
20 -7.2536 2.00000
21 -7.0541 2.00000
22 -6.8918 2.00000
23 -6.1943 2.00318
24 -6.1579 2.00668
25 -5.8736 1.99202
26 0.3478 0.00000
27 0.4356 0.00000
28 0.5618 0.00000
29 0.6967 0.00000
30 1.0709 0.00000
31 1.2259 0.00000
32 1.2764 0.00000
33 1.4713 0.00000
34 1.4880 0.00000
35 1.5680 0.00000
--------------------------------------------------------------------------------------------------------
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
13.690 -16.775 -0.032 -0.020 -0.001 0.041 0.026 0.001
-16.775 20.584 0.041 0.026 0.001 -0.052 -0.033 -0.001
-0.032 0.041 -10.251 0.011 -0.038 12.663 -0.014 0.050
-0.020 0.026 0.011 -10.257 0.061 -0.014 12.671 -0.081
-0.001 0.001 -0.038 0.061 -10.367 0.050 -0.081 12.818
0.041 -0.052 12.663 -0.014 0.050 -15.562 0.019 -0.067
0.026 -0.033 -0.014 12.671 -0.081 0.019 -15.572 0.109
0.001 -0.001 0.050 -0.081 12.818 -0.067 0.109 -15.770
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.115 0.070 0.002 0.046 0.028 0.001
0.583 0.141 0.105 0.066 0.001 0.021 0.013 0.000
0.115 0.105 2.258 -0.027 0.076 0.272 -0.015 0.051
0.070 0.066 -0.027 2.292 -0.120 -0.015 0.284 -0.083
0.002 0.001 0.076 -0.120 2.499 0.051 -0.083 0.431
0.046 0.021 0.272 -0.015 0.051 0.036 -0.005 0.015
0.028 0.013 -0.015 0.284 -0.083 -0.005 0.041 -0.023
0.001 0.000 0.051 -0.083 0.431 0.015 -0.023 0.083
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 264.06957 1204.02459 -389.74809 -40.18619 -55.61149 -708.88379
Hartree 929.36670 1658.89247 456.82111 -35.18356 -39.06840 -460.68067
E(xc) -204.57110 -204.03146 -205.00342 0.07966 -0.03556 -0.59801
Local -1768.88995 -3420.05102 -660.19384 78.41728 93.13207 1146.25128
n-local 14.77713 13.73510 15.53851 -0.70267 0.18007 0.91549
augment 7.54476 7.03651 8.04673 0.02277 0.03391 0.74003
Kinetic 747.70868 730.24465 764.15726 -2.15555 1.23174 21.76519
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4611564 -2.6161120 -2.8487012 0.2917435 -0.1376618 -0.4904697
in kB -3.9432089 -4.1914754 -4.5641245 0.4674248 -0.2205586 -0.7858194
external PRESSURE = -4.2329363 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
-----------------------------------------------------------------------------------------------
-.301E+02 0.178E+03 0.635E+02 0.299E+02 -.191E+03 -.719E+02 0.153E+00 0.132E+02 0.839E+01 0.106E-03 -.158E-03 -.722E-04
-.165E+03 -.534E+02 0.121E+03 0.176E+03 0.570E+02 -.132E+03 -.113E+02 -.350E+01 0.109E+02 0.338E-03 0.250E-03 -.484E-03
0.956E+02 0.587E+02 -.191E+03 -.957E+02 -.648E+02 0.211E+03 0.404E-01 0.616E+01 -.201E+02 -.207E-03 0.991E-04 0.189E-03
0.998E+02 -.148E+03 0.395E+02 -.114E+03 0.154E+03 -.504E+02 0.138E+02 -.682E+01 0.108E+02 -.185E-03 0.259E-03 -.990E-04
0.113E+03 0.141E+03 -.122E+02 -.115E+03 -.144E+03 0.121E+02 0.249E+01 0.253E+01 0.228E+00 -.302E-03 -.327E-03 0.301E-04
-.164E+03 0.883E+02 0.387E+02 0.167E+03 -.900E+02 -.387E+02 -.296E+01 0.184E+01 -.329E-01 0.178E-03 0.123E-02 -.364E-03
0.100E+03 -.971E+02 -.134E+03 -.102E+03 0.991E+02 0.136E+03 0.136E+01 -.208E+01 -.194E+01 0.987E-04 0.539E-03 -.209E-03
-.659E+02 -.156E+03 0.721E+02 0.668E+02 0.159E+03 -.729E+02 -.856E+00 -.306E+01 0.665E+00 0.226E-03 -.912E-03 -.790E-04
0.908E+01 0.413E+02 -.303E+02 -.905E+01 -.439E+02 0.323E+02 -.257E-01 0.260E+01 -.192E+01 -.267E-04 -.741E-04 0.351E-04
0.440E+02 0.161E+02 0.287E+02 -.464E+02 -.162E+02 -.309E+02 0.238E+01 0.132E+00 0.210E+01 -.401E-04 -.159E-04 -.527E-05
-.280E+02 0.255E+02 0.408E+02 0.291E+02 -.270E+02 -.436E+02 -.107E+01 0.140E+01 0.271E+01 0.109E-04 0.357E-04 -.506E-04
-.436E+02 0.131E+02 -.291E+02 0.458E+02 -.134E+02 0.315E+02 -.208E+01 0.291E+00 -.239E+01 0.280E-04 0.556E-04 0.119E-04
0.497E+02 -.190E+02 -.106E+02 -.528E+02 0.198E+02 0.104E+02 0.309E+01 -.846E+00 0.184E+00 0.629E-05 0.216E-04 0.263E-04
-.916E+01 -.243E+02 -.484E+02 0.106E+02 0.255E+02 0.510E+02 -.142E+01 -.117E+01 -.259E+01 0.469E-05 0.495E-04 0.369E-04
-.112E+01 -.149E+02 0.621E+01 0.385E+01 0.193E+02 -.617E+01 -.265E+01 -.434E+01 -.418E-01 0.209E-04 -.263E-04 0.194E-04
0.440E+01 -.279E+02 0.467E+02 -.515E+01 0.291E+02 -.494E+02 0.829E+00 -.121E+01 0.283E+01 0.236E-04 -.222E-04 -.177E-04
-.338E+02 -.378E+02 -.165E+02 0.357E+02 0.397E+02 0.181E+02 -.184E+01 -.194E+01 -.167E+01 -.246E-04 -.240E-04 -.152E-04
0.231E+02 0.839E+01 0.631E+01 -.259E+02 -.129E+02 -.637E+01 0.267E+01 0.436E+01 0.474E-01 0.504E-04 0.588E-05 0.232E-04
-----------------------------------------------------------------------------------------------
-.261E+01 -.754E+01 -.819E+01 -.782E-13 -.533E-14 0.799E-14 0.259E+01 0.751E+01 0.818E+01 0.307E-03 0.989E-03 -.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72764 2.23153 4.93632 -0.097884 -0.113244 0.008343
5.90865 4.55095 4.22488 -0.010672 0.030209 -0.006783
3.14874 3.50288 6.73169 -0.030647 0.050044 -0.008473
3.70492 5.71870 5.29697 0.030111 -0.001253 -0.025598
3.31658 2.17860 5.76847 -0.024430 0.016454 0.059892
6.13563 2.95292 4.52546 0.059951 0.111964 -0.052246
2.99913 5.14189 6.66153 -0.012706 -0.070231 0.052410
5.10413 5.95950 4.46939 0.021269 0.090621 -0.089754
3.32912 0.98538 6.64734 0.007956 -0.021528 0.050804
2.20326 2.12168 4.78404 -0.023084 0.009906 -0.027637
6.63053 2.31148 3.28449 0.022687 -0.013098 -0.045148
7.10597 2.81630 5.64298 0.038120 -0.010865 0.046367
1.56873 5.52805 6.58312 -0.059184 -0.029247 0.044493
3.66756 5.69360 7.87129 -0.001242 0.011528 -0.005829
3.12015 9.13235 4.74206 0.074445 0.115664 -0.007841
4.72286 6.52806 3.14566 0.077035 -0.026362 0.075203
5.97643 6.87643 5.25960 0.004044 -0.025827 -0.055866
2.73085 8.49489 4.73528 -0.075768 -0.124737 -0.012335
-----------------------------------------------------------------------------------
total drift: -0.021433 -0.031362 -0.004831
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3474040128 eV
energy without entropy= -91.3623609571 energy(sigma->0) = -91.35238966
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.984 0.005 4.222
2 1.234 2.979 0.005 4.218
3 1.238 2.969 0.005 4.212
4 1.236 2.976 0.005 4.217
5 0.673 0.958 0.308 1.939
6 0.671 0.959 0.312 1.943
7 0.674 0.958 0.306 1.938
8 0.672 0.954 0.307 1.933
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 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.75 1.25 26.16
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 155.644
User time (sec): 154.828
System time (sec): 0.816
Elapsed time (sec): 155.851
Maximum memory used (kb): 888768.
Average memory used (kb): N/A
Minor page faults: 145095
Major page faults: 0
Voluntary context switches: 2200