./iterations/neb0_image03_iter282_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 09:40:06
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 0.458 0.263 0.483- 6 1.64 5 1.64
2 0.545 0.492 0.372- 6 1.64 8 1.65
3 0.305 0.362 0.684- 5 1.63 7 1.65
4 0.296 0.630 0.628- 18 0.98 7 1.66
5 0.324 0.241 0.576- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.589 0.346 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.251 0.509 0.733- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.565 0.656 0.371- 15 1.49 17 1.50 16 1.51 2 1.65
9 0.342 0.114 0.651- 5 1.48
10 0.207 0.236 0.484- 5 1.49
11 0.650 0.269 0.321- 6 1.48
12 0.684 0.365 0.545- 6 1.49
13 0.103 0.500 0.751- 7 1.49
14 0.319 0.546 0.859- 7 1.48
15 0.431 0.719 0.359- 8 1.49
16 0.646 0.695 0.250- 8 1.51
17 0.632 0.701 0.497- 8 1.50
18 0.264 0.629 0.536- 4 0.98
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)
0.457898560 0.263379030 0.483054250
0.544562840 0.491863580 0.372039390
0.304845980 0.361869800 0.683572720
0.295632070 0.629859630 0.628452600
0.324358740 0.240982810 0.575537340
0.589300260 0.346267650 0.431694640
0.250663390 0.508995090 0.733363710
0.564993020 0.655921030 0.370501840
0.341885010 0.114240330 0.650800200
0.207198580 0.236265900 0.484396480
0.650098900 0.268842500 0.320815560
0.684030900 0.364926400 0.544976540
0.103389730 0.500028520 0.750989060
0.318769070 0.546198750 0.858939420
0.430596220 0.718542880 0.359497130
0.646499620 0.694804420 0.250058750
0.631725770 0.701006530 0.496523980
0.263637420 0.628523150 0.535843980
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)
0.45789856 0.26337903 0.48305425
0.54456284 0.49186358 0.37203939
0.30484598 0.36186980 0.68357272
0.29563207 0.62985963 0.62845260
0.32435874 0.24098281 0.57553734
0.58930026 0.34626765 0.43169464
0.25066339 0.50899509 0.73336371
0.56499302 0.65592103 0.37050184
0.34188501 0.11424033 0.65080020
0.20719858 0.23626590 0.48439648
0.65009890 0.26884250 0.32081556
0.68403090 0.36492640 0.54497654
0.10338973 0.50002852 0.75098906
0.31876907 0.54619875 0.85893942
0.43059622 0.71854288 0.35949713
0.64649962 0.69480442 0.25005875
0.63172577 0.70100653 0.49652398
0.26363742 0.62852315 0.53584398
position of ions in cartesian coordinates (Angst):
4.57898560 2.63379030 4.83054250
5.44562840 4.91863580 3.72039390
3.04845980 3.61869800 6.83572720
2.95632070 6.29859630 6.28452600
3.24358740 2.40982810 5.75537340
5.89300260 3.46267650 4.31694640
2.50663390 5.08995090 7.33363710
5.64993020 6.55921030 3.70501840
3.41885010 1.14240330 6.50800200
2.07198580 2.36265900 4.84396480
6.50098900 2.68842500 3.20815560
6.84030900 3.64926400 5.44976540
1.03389730 5.00028520 7.50989060
3.18769070 5.46198750 8.58939420
4.30596220 7.18542880 3.59497130
6.46499620 6.94804420 2.50058750
6.31725770 7.01006530 4.96523980
2.63637420 6.28523150 5.35843980
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3630021E+03 (-0.1432169E+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 = 841.87043481
-Hartree energ DENC = -2636.77782088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77543180
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00078055
eigenvalues EBANDS = -274.59000035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.00208282 eV
energy without entropy = 363.00286337 energy(sigma->0) = 363.00234300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3621078E+03 (-0.3497572E+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 = 841.87043481
-Hartree energ DENC = -2636.77782088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77543180
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145080
eigenvalues EBANDS = -636.70000551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.89430901 eV
energy without entropy = 0.89285821 energy(sigma->0) = 0.89382541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9689080E+02 (-0.9658407E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2636.77782088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77543180
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02236071
eigenvalues EBANDS = -733.61171167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.99648725 eV
energy without entropy = -96.01884795 energy(sigma->0) = -96.00394081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4301588E+01 (-0.4291823E+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 = 841.87043481
-Hartree energ DENC = -2636.77782088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77543180
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02792458
eigenvalues EBANDS = -737.91886339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29807508 eV
energy without entropy = -100.32599966 energy(sigma->0) = -100.30738328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8492762E-01 (-0.8490448E-01)
number of electron 49.9999940 magnetization
augmentation part 2.6757406 magnetization
Broyden mixing:
rms(total) = 0.22266E+01 rms(broyden)= 0.22255E+01
rms(prec ) = 0.27390E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2636.77782088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77543180
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02764892
eigenvalues EBANDS = -738.00351534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38300270 eV
energy without entropy = -100.41065162 energy(sigma->0) = -100.39221901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8673673E+01 (-0.3129118E+01)
number of electron 49.9999949 magnetization
augmentation part 2.1116054 magnetization
Broyden mixing:
rms(total) = 0.11712E+01 rms(broyden)= 0.11708E+01
rms(prec ) = 0.13057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
1.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2740.35939237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55743748
PAW double counting = 3108.40396879 -3046.82666108
entropy T*S EENTRO = 0.02621132
eigenvalues EBANDS = -631.01647970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70932954 eV
energy without entropy = -91.73554087 energy(sigma->0) = -91.71806665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8393945E+00 (-0.1795802E+00)
number of electron 49.9999952 magnetization
augmentation part 2.0256802 magnetization
Broyden mixing:
rms(total) = 0.48501E+00 rms(broyden)= 0.48494E+00
rms(prec ) = 0.59270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
1.1308 1.3923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2766.54874750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64907365
PAW double counting = 4731.53805332 -4670.07228842
entropy T*S EENTRO = 0.02559144
eigenvalues EBANDS = -605.96720356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86993506 eV
energy without entropy = -90.89552650 energy(sigma->0) = -90.87846554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3918351E+00 (-0.5608679E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0471931 magnetization
Broyden mixing:
rms(total) = 0.16958E+00 rms(broyden)= 0.16957E+00
rms(prec ) = 0.23152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.1987 1.1001 1.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2781.92592124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91358403
PAW double counting = 5452.97548081 -5391.51521402
entropy T*S EENTRO = 0.02510438
eigenvalues EBANDS = -591.45671996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47809998 eV
energy without entropy = -90.50320437 energy(sigma->0) = -90.48646811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8935668E-01 (-0.1372936E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0508835 magnetization
Broyden mixing:
rms(total) = 0.44391E-01 rms(broyden)= 0.44369E-01
rms(prec ) = 0.88395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4839
2.3293 1.1131 1.1131 1.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2797.92139248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94118186
PAW double counting = 5761.16224485 -5699.75655673
entropy T*S EENTRO = 0.02496856
eigenvalues EBANDS = -576.34477537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38874331 eV
energy without entropy = -90.41371187 energy(sigma->0) = -90.39706616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6285893E-02 (-0.4361258E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0406626 magnetization
Broyden mixing:
rms(total) = 0.32870E-01 rms(broyden)= 0.32853E-01
rms(prec ) = 0.58559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
2.1191 2.1191 0.8907 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2805.82403250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27839728
PAW double counting = 5791.61185945 -5730.21892186
entropy T*S EENTRO = 0.02474496
eigenvalues EBANDS = -568.76009075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38245741 eV
energy without entropy = -90.40720237 energy(sigma->0) = -90.39070573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3391696E-02 (-0.5484691E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0428350 magnetization
Broyden mixing:
rms(total) = 0.12753E-01 rms(broyden)= 0.12748E-01
rms(prec ) = 0.35645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
2.6222 2.1868 1.0251 1.0251 1.1318 1.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2807.08764099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25118933
PAW double counting = 5748.25665474 -5686.83379637
entropy T*S EENTRO = 0.02487586
eigenvalues EBANDS = -567.50271770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38584911 eV
energy without entropy = -90.41072497 energy(sigma->0) = -90.39414106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3695027E-02 (-0.6168589E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0456525 magnetization
Broyden mixing:
rms(total) = 0.12019E-01 rms(broyden)= 0.12012E-01
rms(prec ) = 0.23895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5529
2.7226 2.7226 1.1673 1.1673 0.9909 1.0498 1.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2810.09871085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33734988
PAW double counting = 5743.52301785 -5682.08614403
entropy T*S EENTRO = 0.02482869
eigenvalues EBANDS = -564.59547169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38954414 eV
energy without entropy = -90.41437283 energy(sigma->0) = -90.39782037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.4294016E-02 (-0.1573605E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0445860 magnetization
Broyden mixing:
rms(total) = 0.78815E-02 rms(broyden)= 0.78794E-02
rms(prec ) = 0.14392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6783
3.6202 2.4522 2.2158 0.9314 1.0763 1.0763 1.0273 1.0273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2811.49459813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33882743
PAW double counting = 5724.49902240 -5663.05616139
entropy T*S EENTRO = 0.02475176
eigenvalues EBANDS = -563.21126623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39383815 eV
energy without entropy = -90.41858991 energy(sigma->0) = -90.40208874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3252974E-02 (-0.1011532E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0435092 magnetization
Broyden mixing:
rms(total) = 0.52133E-02 rms(broyden)= 0.52120E-02
rms(prec ) = 0.84131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7567
4.5583 2.4836 2.4836 1.1609 1.1609 1.0803 0.9053 0.9887 0.9887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2812.81572224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37741131
PAW double counting = 5738.21596322 -5676.77389762
entropy T*S EENTRO = 0.02472254
eigenvalues EBANDS = -561.93115434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39709113 eV
energy without entropy = -90.42181367 energy(sigma->0) = -90.40533197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2262866E-02 (-0.3789527E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0433900 magnetization
Broyden mixing:
rms(total) = 0.26105E-02 rms(broyden)= 0.26094E-02
rms(prec ) = 0.45891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8736
5.6954 2.6665 2.3373 1.8760 1.0180 1.0180 1.1157 1.1157 0.9469 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2813.15669994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37757070
PAW double counting = 5735.15338271 -5673.71256086
entropy T*S EENTRO = 0.02473426
eigenvalues EBANDS = -561.59136687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39935399 eV
energy without entropy = -90.42408825 energy(sigma->0) = -90.40759874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1368957E-02 (-0.2985290E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0445035 magnetization
Broyden mixing:
rms(total) = 0.24346E-02 rms(broyden)= 0.24330E-02
rms(prec ) = 0.35154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8655
5.8281 2.8940 2.6037 1.0313 1.0313 1.4539 1.4539 1.1697 1.1697 0.9859
0.8995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2813.03824742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36222337
PAW double counting = 5731.59496890 -5670.15160491
entropy T*S EENTRO = 0.02473863
eigenvalues EBANDS = -561.69838752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40072295 eV
energy without entropy = -90.42546158 energy(sigma->0) = -90.40896916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.5912074E-03 (-0.8553734E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0441100 magnetization
Broyden mixing:
rms(total) = 0.10862E-02 rms(broyden)= 0.10857E-02
rms(prec ) = 0.15967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9388
6.4783 3.1882 2.4316 2.4316 1.5474 1.0340 1.0340 1.1266 1.1266 1.0676
0.9540 0.8460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2813.14090962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36656058
PAW double counting = 5735.64906484 -5674.20688887
entropy T*S EENTRO = 0.02472517
eigenvalues EBANDS = -561.59945225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40131416 eV
energy without entropy = -90.42603932 energy(sigma->0) = -90.40955588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3362017E-03 (-0.7726032E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0439566 magnetization
Broyden mixing:
rms(total) = 0.11624E-02 rms(broyden)= 0.11618E-02
rms(prec ) = 0.14931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9317
6.9489 3.6780 2.4696 2.3137 1.5300 1.0412 1.0412 0.9308 0.9308 1.0687
1.0687 1.0454 1.0454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2813.08072265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36229146
PAW double counting = 5735.35490057 -5673.91251191
entropy T*S EENTRO = 0.02470787
eigenvalues EBANDS = -561.65590171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40165036 eV
energy without entropy = -90.42635822 energy(sigma->0) = -90.40988631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4987276E-04 (-0.5268454E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0439704 magnetization
Broyden mixing:
rms(total) = 0.61825E-03 rms(broyden)= 0.61819E-03
rms(prec ) = 0.83281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9430
7.1630 3.8258 2.5190 2.2045 1.4782 1.4782 1.0420 1.0420 1.2708 1.1445
1.1445 1.0887 0.9002 0.9002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2813.08201502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36241928
PAW double counting = 5735.16283034 -5673.72047514
entropy T*S EENTRO = 0.02471098
eigenvalues EBANDS = -561.65475667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40170023 eV
energy without entropy = -90.42641121 energy(sigma->0) = -90.40993722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 534
total energy-change (2. order) :-0.7285715E-04 (-0.3114722E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0441687 magnetization
Broyden mixing:
rms(total) = 0.73935E-03 rms(broyden)= 0.73845E-03
rms(prec ) = 0.94749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9770
7.4394 4.3533 2.6836 2.4713 1.8195 1.2158 1.2158 1.4458 1.0370 1.0370
1.1113 1.1113 0.9394 0.9394 0.8349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2813.06457681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36165117
PAW double counting = 5734.40264809 -5672.96008315
entropy T*S EENTRO = 0.02471716
eigenvalues EBANDS = -561.67171556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40177309 eV
energy without entropy = -90.42649025 energy(sigma->0) = -90.41001214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2256649E-04 (-0.5779095E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0441088 magnetization
Broyden mixing:
rms(total) = 0.21446E-03 rms(broyden)= 0.21427E-03
rms(prec ) = 0.28260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9534
7.6497 4.6153 2.7705 2.4549 1.8574 1.2404 1.2404 1.5143 1.0312 1.0312
1.1137 1.1137 0.9639 0.9639 0.8472 0.8472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2813.07397833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36237259
PAW double counting = 5734.95444557 -5673.51216113
entropy T*S EENTRO = 0.02471293
eigenvalues EBANDS = -561.66277330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40179565 eV
energy without entropy = -90.42650858 energy(sigma->0) = -90.41003330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7550494E-05 (-0.4919355E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0441088 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.87043481
-Hartree energ DENC = -2813.07494348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36243769
PAW double counting = 5734.96261988 -5673.52035438
entropy T*S EENTRO = 0.02471265
eigenvalues EBANDS = -561.66186157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40180320 eV
energy without entropy = -90.42651585 energy(sigma->0) = -90.41004075
--------------------------------------------------------------------------------------------------------
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 -79.6875 2 -79.6338 3 -79.6703 4 -79.5704 5 -93.1157
6 -93.0636 7 -92.9537 8 -92.7719 9 -39.6674 10 -39.7163
11 -39.5786 12 -39.6453 13 -39.5564 14 -39.5868 15 -39.7712
16 -39.6350 17 -39.6773 18 -43.8033
E-fermi : -5.7766 XC(G=0): -2.6701 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1656 2.00000
2 -23.9309 2.00000
3 -23.6148 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.764 -0.030 -0.020 0.000 0.038 0.025 -0.001
-16.764 20.570 0.038 0.025 -0.001 -0.048 -0.032 0.001
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-0.020 0.025 0.022 -10.255 0.065 -0.029 12.669 -0.087
0.000 -0.001 -0.047 0.065 -10.339 0.063 -0.087 12.780
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0.025 -0.032 -0.029 12.669 -0.087 0.039 -15.569 0.117
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total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.104 0.067 -0.002 0.042 0.027 -0.001
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0.104 0.096 2.274 -0.042 0.097 0.280 -0.029 0.065
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-0.001 -0.000 0.065 -0.090 0.407 0.018 -0.025 0.076
------------------------ 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 -46.99509 899.39591 -10.53251 31.28705 -85.90313 -597.74261
Hartree 725.98019 1355.26219 731.82745 7.04964 -47.24738 -443.10022
E(xc) -204.37645 -203.56114 -204.11773 0.08432 -0.09360 -0.25356
Local -1270.34927 -2815.27978 -1295.15019 -35.13858 129.40701 1034.99849
n-local 16.40927 15.61585 17.20843 0.08240 -0.16990 0.37935
augment 8.02646 7.05235 6.76816 -0.17102 0.18087 -0.01528
Kinetic 760.85671 731.09277 742.77482 -3.47593 4.09390 6.03479
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9151349 -2.8887848 -3.6885064 -0.2821111 0.2677745 0.3009574
in kB -4.6705630 -4.6283455 -5.9096414 -0.4519920 0.4290222 0.4821872
external PRESSURE = -5.0695166 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.156E+03 0.617E+02 0.296E+02 -.168E+03 -.699E+02 -.240E+00 0.122E+02 0.821E+01 -.135E-03 -.654E-03 -.193E-03
-.290E+02 -.449E+02 0.125E+03 0.162E+02 0.416E+02 -.137E+03 0.128E+02 0.343E+01 0.119E+02 -.278E-03 -.113E-04 -.152E-03
0.427E+02 0.700E+02 -.139E+03 -.359E+02 -.744E+02 0.151E+03 -.683E+01 0.442E+01 -.120E+02 -.333E-03 -.127E-03 0.192E-03
0.172E+02 -.184E+03 -.209E+02 0.510E+01 0.208E+03 0.387E+02 -.225E+02 -.242E+02 -.181E+02 -.275E-03 0.216E-03 -.558E-04
0.949E+02 0.145E+03 0.572E+00 -.972E+02 -.148E+03 -.731E+00 0.251E+01 0.261E+01 0.144E+00 -.100E-03 0.945E-04 0.208E-03
-.156E+03 0.676E+02 0.242E+02 0.160E+03 -.685E+02 -.243E+02 -.384E+01 0.847E+00 0.498E-01 -.242E-03 0.201E-03 -.213E-03
0.925E+02 -.412E+02 -.138E+03 -.942E+02 0.428E+02 0.141E+03 0.182E+01 -.145E+01 -.280E+01 -.126E-03 -.485E-03 0.347E-04
-.463E+02 -.142E+03 0.407E+02 0.466E+02 0.145E+03 -.404E+02 -.215E+00 -.335E+01 -.361E+00 -.206E-03 -.322E-03 -.408E-04
0.296E+01 0.446E+02 -.234E+02 -.260E+01 -.474E+02 0.251E+02 -.389E+00 0.274E+01 -.163E+01 -.794E-04 -.115E-03 0.209E-04
0.433E+02 0.171E+02 0.273E+02 -.459E+02 -.172E+02 -.293E+02 0.249E+01 0.113E+00 0.195E+01 -.933E-04 -.442E-04 -.822E-05
-.301E+02 0.282E+02 0.352E+02 0.315E+02 -.299E+02 -.376E+02 -.131E+01 0.167E+01 0.241E+01 0.765E-04 -.132E-03 -.436E-04
-.427E+02 0.308E+01 -.292E+02 0.448E+02 -.268E+01 0.316E+02 -.201E+01 -.384E+00 -.240E+01 0.956E-04 -.309E-04 0.287E-04
0.479E+02 -.274E+01 -.178E+02 -.511E+02 0.256E+01 0.181E+02 0.313E+01 0.187E+00 -.405E+00 -.563E-04 -.234E-04 0.122E-04
-.999E+01 -.144E+02 -.469E+02 0.116E+02 0.152E+02 0.498E+02 -.151E+01 -.846E+00 -.277E+01 -.273E-04 0.308E-04 0.575E-04
0.244E+02 -.302E+02 0.161E+02 -.273E+02 0.316E+02 -.164E+02 0.279E+01 -.134E+01 0.240E+00 -.903E-04 0.117E-03 0.142E-04
-.238E+02 -.207E+02 0.323E+02 0.254E+02 0.214E+02 -.345E+02 -.163E+01 -.785E+00 0.244E+01 0.337E-04 0.963E-04 -.586E-04
-.261E+02 -.259E+02 -.242E+02 0.275E+02 0.268E+02 0.267E+02 -.135E+01 -.935E+00 -.262E+01 -.151E-04 0.821E-04 0.252E-04
0.413E+02 -.201E+02 0.847E+02 -.436E+02 0.203E+02 -.919E+02 0.246E+01 -.117E+00 0.762E+01 -.104E-03 0.413E-04 -.235E-03
-----------------------------------------------------------------------------------------------
0.138E+02 0.518E+01 0.814E+01 -.142E-13 -.355E-14 -.142E-13 -.138E+02 -.517E+01 -.814E+01 -.196E-02 -.107E-02 -.406E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57899 2.63379 4.83054 -0.049620 -0.031202 0.035650
5.44563 4.91864 3.72039 -0.000049 0.212063 -0.025860
3.04846 3.61870 6.83573 -0.014223 0.059574 0.111283
2.95632 6.29860 6.28453 -0.195241 -0.149119 -0.312144
3.24359 2.40983 5.75537 0.155531 -0.022560 -0.015193
5.89300 3.46268 4.31695 -0.015738 -0.049754 -0.071150
2.50663 5.08995 7.33364 0.159912 0.195876 -0.254599
5.64993 6.55921 3.70502 0.124232 -0.112023 -0.076162
3.41885 1.14240 6.50800 -0.019589 -0.029894 0.013497
2.07199 2.36266 4.84396 -0.092443 -0.018366 -0.058386
6.50099 2.68842 3.20816 0.031731 -0.068696 -0.009408
6.84031 3.64926 5.44977 0.022288 0.021062 0.053342
1.03390 5.00029 7.50989 -0.086846 0.009250 -0.075051
3.18769 5.46199 8.58939 0.055786 -0.033490 0.119597
4.30596 7.18543 3.59497 -0.082244 0.055391 -0.008345
6.46500 6.94804 2.50059 -0.086218 -0.050692 0.204236
6.31726 7.01007 4.96524 0.008666 0.007370 -0.088147
2.63637 6.28523 5.35844 0.084065 0.005210 0.456840
-----------------------------------------------------------------------------------
total drift: -0.009311 0.003107 0.001131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4018032048 eV
energy without entropy= -90.4265158524 energy(sigma->0) = -90.41004075
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.004 4.220
2 1.233 2.976 0.005 4.214
3 1.234 2.982 0.004 4.220
4 1.245 2.936 0.010 4.192
5 0.670 0.960 0.314 1.944
6 0.670 0.962 0.314 1.946
7 0.675 0.959 0.298 1.931
8 0.687 0.971 0.200 1.858
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.154 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.149 0.001 0.000 0.150
17 0.150 0.001 0.000 0.150
18 0.151 0.005 0.000 0.157
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.405
User time (sec): 158.557
System time (sec): 0.848
Elapsed time (sec): 159.528
Maximum memory used (kb): 886012.
Average memory used (kb): N/A
Minor page faults: 173657
Major page faults: 0
Voluntary context switches: 2484