iterations/neb0_image06_iter238_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 07:36:24
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 0.475 0.232 0.490- 6 1.63 5 1.64
2 0.578 0.482 0.486- 8 1.64 6 1.64
3 0.289 0.352 0.649- 7 1.63 5 1.64
4 0.329 0.578 0.503- 7 1.66 8 1.73
5 0.329 0.217 0.565- 9 1.47 10 1.48 3 1.64 1 1.64
6 0.608 0.323 0.462- 12 1.48 11 1.49 1 1.63 2 1.64
7 0.284 0.515 0.651- 14 1.48 13 1.50 3 1.63 4 1.66
8 0.489 0.614 0.449- 16 1.48 17 1.51 2 1.64 4 1.73
9 0.335 0.108 0.663- 5 1.47
10 0.227 0.190 0.461- 5 1.48
11 0.650 0.307 0.321- 6 1.49
12 0.714 0.288 0.560- 6 1.48
13 0.146 0.547 0.700- 7 1.50
14 0.384 0.575 0.743- 7 1.48
15 0.389 0.811 0.525-
16 0.472 0.642 0.305- 8 1.48
17 0.591 0.717 0.494- 8 1.51
18 0.322 0.776 0.505-
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)
0.474794490 0.231607050 0.490088350
0.577951770 0.481856500 0.486368370
0.288628850 0.351891230 0.649409020
0.329124290 0.577542240 0.503081110
0.328945310 0.216949300 0.564672700
0.607563830 0.322831750 0.462255470
0.283780820 0.515269330 0.650564380
0.489348630 0.614109230 0.448970800
0.335281410 0.107556320 0.663199330
0.227280740 0.189617980 0.460706280
0.649855400 0.307161700 0.320551830
0.713561350 0.288244480 0.559905110
0.145939150 0.546624000 0.700366530
0.383945310 0.574529370 0.742598010
0.388950100 0.810972780 0.525079510
0.472183810 0.642419940 0.304600610
0.590749760 0.716944320 0.493963310
0.322200940 0.776390420 0.504677440
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)
0.47479449 0.23160705 0.49008835
0.57795177 0.48185650 0.48636837
0.28862885 0.35189123 0.64940902
0.32912429 0.57754224 0.50308111
0.32894531 0.21694930 0.56467270
0.60756383 0.32283175 0.46225547
0.28378082 0.51526933 0.65056438
0.48934863 0.61410923 0.44897080
0.33528141 0.10755632 0.66319933
0.22728074 0.18961798 0.46070628
0.64985540 0.30716170 0.32055183
0.71356135 0.28824448 0.55990511
0.14593915 0.54662400 0.70036653
0.38394531 0.57452937 0.74259801
0.38895010 0.81097278 0.52507951
0.47218381 0.64241994 0.30460061
0.59074976 0.71694432 0.49396331
0.32220094 0.77639042 0.50467744
position of ions in cartesian coordinates (Angst):
4.74794490 2.31607050 4.90088350
5.77951770 4.81856500 4.86368370
2.88628850 3.51891230 6.49409020
3.29124290 5.77542240 5.03081110
3.28945310 2.16949300 5.64672700
6.07563830 3.22831750 4.62255470
2.83780820 5.15269330 6.50564380
4.89348630 6.14109230 4.48970800
3.35281410 1.07556320 6.63199330
2.27280740 1.89617980 4.60706280
6.49855400 3.07161700 3.20551830
7.13561350 2.88244480 5.59905110
1.45939150 5.46624000 7.00366530
3.83945310 5.74529370 7.42598010
3.88950100 8.10972780 5.25079510
4.72183810 6.42419940 3.04600610
5.90749760 7.16944320 4.93963310
3.22200940 7.76390420 5.04677440
--------------------------------------------------------------------------------------------------------
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 1352
Maximum index for augmentation-charges 4065 (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 : 640
total energy-change (2. order) : 0.3703593E+03 (-0.1435178E+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 = 1148.09061631
-Hartree energ DENC = -2940.21143680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43616055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01051707
eigenvalues EBANDS = -270.67030090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.35934008 eV
energy without entropy = 370.36985715 energy(sigma->0) = 370.36284577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3663293E+03 (-0.3542032E+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 = 1148.09061631
-Hartree energ DENC = -2940.21143680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43616055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00354668
eigenvalues EBANDS = -637.01369912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.03000561 eV
energy without entropy = 4.02645893 energy(sigma->0) = 4.02882338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9941366E+02 (-0.9904897E+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 = 1148.09061631
-Hartree energ DENC = -2940.21143680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43616055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01931302
eigenvalues EBANDS = -736.44312219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.38365112 eV
energy without entropy = -95.40296414 energy(sigma->0) = -95.39008879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4754809E+01 (-0.4739771E+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 = 1148.09061631
-Hartree energ DENC = -2940.21143680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43616055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02895676
eigenvalues EBANDS = -741.20757475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13845994 eV
energy without entropy = -100.16741670 energy(sigma->0) = -100.14811219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9882495E-01 (-0.9877350E-01)
number of electron 50.0000093 magnetization
augmentation part 2.6834831 magnetization
Broyden mixing:
rms(total) = 0.22487E+01 rms(broyden)= 0.22478E+01
rms(prec ) = 0.27502E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -2940.21143680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43616055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02851253
eigenvalues EBANDS = -741.30595547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23728489 eV
energy without entropy = -100.26579742 energy(sigma->0) = -100.24678906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8532466E+01 (-0.3010831E+01)
number of electron 50.0000078 magnetization
augmentation part 2.1162802 magnetization
Broyden mixing:
rms(total) = 0.11779E+01 rms(broyden)= 0.11775E+01
rms(prec ) = 0.13091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
1.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -3041.07359453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.13459926
PAW double counting = 3129.99745250 -3068.34839274
entropy T*S EENTRO = 0.01819913
eigenvalues EBANDS = -637.15885020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70481907 eV
energy without entropy = -91.72301821 energy(sigma->0) = -91.71088545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8281813E+00 (-0.1743489E+00)
number of electron 50.0000076 magnetization
augmentation part 2.0265688 magnetization
Broyden mixing:
rms(total) = 0.48018E+00 rms(broyden)= 0.48011E+00
rms(prec ) = 0.58506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
1.1224 1.4174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -3067.42603667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23814322
PAW double counting = 4809.48190558 -4747.94682877
entropy T*S EENTRO = 0.01577440
eigenvalues EBANDS = -611.96536305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87663778 eV
energy without entropy = -90.89241218 energy(sigma->0) = -90.88189591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3739724E+00 (-0.5656824E-01)
number of electron 50.0000077 magnetization
augmentation part 2.0497128 magnetization
Broyden mixing:
rms(total) = 0.16562E+00 rms(broyden)= 0.16561E+00
rms(prec ) = 0.22636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.1811 1.1074 1.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -3082.74579560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46895562
PAW double counting = 5538.62065896 -5477.08043308
entropy T*S EENTRO = 0.01436176
eigenvalues EBANDS = -597.50618054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50266538 eV
energy without entropy = -90.51702713 energy(sigma->0) = -90.50745263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8729676E-01 (-0.1283854E-01)
number of electron 50.0000077 magnetization
augmentation part 2.0504030 magnetization
Broyden mixing:
rms(total) = 0.42892E-01 rms(broyden)= 0.42870E-01
rms(prec ) = 0.86828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
2.3861 1.0890 1.0890 1.5325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -3099.03075095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47314469
PAW double counting = 5834.08159256 -5772.59746923
entropy T*S EENTRO = 0.01415071
eigenvalues EBANDS = -582.08180389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41536861 eV
energy without entropy = -90.42951933 energy(sigma->0) = -90.42008552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9936013E-02 (-0.3592224E-02)
number of electron 50.0000076 magnetization
augmentation part 2.0416893 magnetization
Broyden mixing:
rms(total) = 0.28745E-01 rms(broyden)= 0.28735E-01
rms(prec ) = 0.54483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
2.4921 2.4921 0.9568 1.1496 1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -3107.89093684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82322393
PAW double counting = 5855.12834497 -5793.65567975
entropy T*S EENTRO = 0.01432349
eigenvalues EBANDS = -573.55047592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40543260 eV
energy without entropy = -90.41975609 energy(sigma->0) = -90.41020710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4128273E-02 (-0.1002099E-02)
number of electron 50.0000076 magnetization
augmentation part 2.0478771 magnetization
Broyden mixing:
rms(total) = 0.15328E-01 rms(broyden)= 0.15320E-01
rms(prec ) = 0.31212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5740
2.6806 2.0198 1.4204 0.9913 1.1661 1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -3110.57988320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78951186
PAW double counting = 5775.26256871 -5713.74818960
entropy T*S EENTRO = 0.01440701
eigenvalues EBANDS = -570.87374316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40956087 eV
energy without entropy = -90.42396789 energy(sigma->0) = -90.41436321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2208890E-02 (-0.2735121E-03)
number of electron 50.0000076 magnetization
augmentation part 2.0451909 magnetization
Broyden mixing:
rms(total) = 0.83433E-02 rms(broyden)= 0.83405E-02
rms(prec ) = 0.20302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7097
3.3292 2.5196 1.9065 1.1128 1.1128 0.9935 0.9935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -3113.17655868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89224379
PAW double counting = 5801.33364794 -5739.82382733
entropy T*S EENTRO = 0.01438894
eigenvalues EBANDS = -568.37743193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41176976 eV
energy without entropy = -90.42615870 energy(sigma->0) = -90.41656608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4054836E-02 (-0.1976808E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0465383 magnetization
Broyden mixing:
rms(total) = 0.74179E-02 rms(broyden)= 0.74157E-02
rms(prec ) = 0.12353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6761
3.4574 2.3246 2.3246 0.9348 1.1164 1.1164 1.0675 1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -3114.88660203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88582801
PAW double counting = 5783.33935699 -5721.81582026
entropy T*S EENTRO = 0.01440389
eigenvalues EBANDS = -566.67875872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41582460 eV
energy without entropy = -90.43022849 energy(sigma->0) = -90.42062590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2645190E-02 (-0.7302976E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0455791 magnetization
Broyden mixing:
rms(total) = 0.31539E-02 rms(broyden)= 0.31506E-02
rms(prec ) = 0.67944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8247
4.9996 2.6422 2.2422 0.9116 1.1491 1.1353 1.1353 1.1033 1.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -3115.61708724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90357736
PAW double counting = 5792.00767789 -5730.48820672
entropy T*S EENTRO = 0.01443184
eigenvalues EBANDS = -565.96463043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41846979 eV
energy without entropy = -90.43290163 energy(sigma->0) = -90.42328040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2418263E-02 (-0.3937162E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0450561 magnetization
Broyden mixing:
rms(total) = 0.36781E-02 rms(broyden)= 0.36771E-02
rms(prec ) = 0.54679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8904
5.9160 2.7203 2.3572 1.7928 1.1014 1.1014 0.9313 0.9313 1.0260 1.0260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -3116.05971378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90683154
PAW double counting = 5795.34926101 -5733.83130028
entropy T*S EENTRO = 0.01443194
eigenvalues EBANDS = -565.52616599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42088805 eV
energy without entropy = -90.43531999 energy(sigma->0) = -90.42569870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.1500664E-02 (-0.2390773E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0449858 magnetization
Broyden mixing:
rms(total) = 0.19495E-02 rms(broyden)= 0.19483E-02
rms(prec ) = 0.29664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9945
6.7082 3.1743 2.5566 1.9576 1.0778 1.0778 1.2689 1.1451 1.1451 0.8846
0.9434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -3116.13232168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90384734
PAW double counting = 5795.87330288 -5734.35588737
entropy T*S EENTRO = 0.01442129
eigenvalues EBANDS = -565.45151868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42238872 eV
energy without entropy = -90.43681000 energy(sigma->0) = -90.42719581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.8640440E-03 (-0.1724868E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0457369 magnetization
Broyden mixing:
rms(total) = 0.16069E-02 rms(broyden)= 0.16057E-02
rms(prec ) = 0.20775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0065
7.1441 3.5151 2.5650 2.0815 1.6193 1.0305 1.0305 1.1308 1.1308 0.9629
0.9629 0.9047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -3115.99064126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89431184
PAW double counting = 5793.32519326 -5731.80608148
entropy T*S EENTRO = 0.01441160
eigenvalues EBANDS = -565.58621422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42325276 eV
energy without entropy = -90.43766436 energy(sigma->0) = -90.42805663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.2405514E-03 (-0.2376171E-05)
number of electron 50.0000076 magnetization
augmentation part 2.0456426 magnetization
Broyden mixing:
rms(total) = 0.90968E-03 rms(broyden)= 0.90960E-03
rms(prec ) = 0.11686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0686
7.5678 3.9716 2.6454 2.5391 1.6842 1.0937 1.0937 1.1523 1.1523 1.1890
0.9779 0.9125 0.9125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -3115.98930592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89457361
PAW double counting = 5793.01864823 -5731.49978274
entropy T*S EENTRO = 0.01441243
eigenvalues EBANDS = -565.58780643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42349331 eV
energy without entropy = -90.43790574 energy(sigma->0) = -90.42829745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.1276111E-03 (-0.3448757E-05)
number of electron 50.0000076 magnetization
augmentation part 2.0453923 magnetization
Broyden mixing:
rms(total) = 0.47489E-03 rms(broyden)= 0.47400E-03
rms(prec ) = 0.63260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0199
7.5538 4.3143 2.5517 2.5517 1.5797 1.5797 1.0965 1.0965 1.1465 1.1465
0.9980 0.9470 0.8585 0.8585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -3115.98470612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89468640
PAW double counting = 5793.42085249 -5731.90209055
entropy T*S EENTRO = 0.01441621
eigenvalues EBANDS = -565.59254686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42362092 eV
energy without entropy = -90.43803713 energy(sigma->0) = -90.42842633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2009800E-04 (-0.3450719E-06)
number of electron 50.0000076 magnetization
augmentation part 2.0454340 magnetization
Broyden mixing:
rms(total) = 0.33191E-03 rms(broyden)= 0.33187E-03
rms(prec ) = 0.43159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0135
7.7562 4.5461 2.6349 2.6349 1.8021 1.1259 1.1259 1.4751 1.1273 1.1273
1.0779 1.0779 0.9452 0.8729 0.8729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -3115.97899001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89432822
PAW double counting = 5793.45896518 -5731.94009064
entropy T*S EENTRO = 0.01441445
eigenvalues EBANDS = -565.59803573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42364102 eV
energy without entropy = -90.43805547 energy(sigma->0) = -90.42844584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1743361E-04 (-0.3384667E-06)
number of electron 50.0000076 magnetization
augmentation part 2.0454892 magnetization
Broyden mixing:
rms(total) = 0.11512E-03 rms(broyden)= 0.11471E-03
rms(prec ) = 0.16078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0136
7.8702 4.7677 2.8184 2.6382 1.7730 1.7730 1.1932 1.1932 1.1031 1.1031
1.1434 1.1434 0.9499 0.9499 0.9278 0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -3115.97843135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89441381
PAW double counting = 5793.42855238 -5731.90965583
entropy T*S EENTRO = 0.01441306
eigenvalues EBANDS = -565.59871802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42365845 eV
energy without entropy = -90.43807151 energy(sigma->0) = -90.42846281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.8182898E-05 (-0.1048742E-06)
number of electron 50.0000076 magnetization
augmentation part 2.0454892 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.09061631
-Hartree energ DENC = -3115.98507941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89481532
PAW double counting = 5793.49173075 -5731.97294734
entropy T*S EENTRO = 0.01441357
eigenvalues EBANDS = -565.59236704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42366664 eV
energy without entropy = -90.43808021 energy(sigma->0) = -90.42847116
--------------------------------------------------------------------------------------------------------
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 -79.7516 2 -79.6835 3 -79.7361 4 -79.5476 5 -93.1337
6 -93.0830 7 -93.1282 8 -93.3622 9 -39.6817 10 -39.6988
11 -39.6684 12 -39.6411 13 -39.7411 14 -39.5725 15 -40.5635
16 -39.7360 17 -39.6763 18 -40.7492
E-fermi : -5.6889 XC(G=0): -2.5616 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3160 2.00000
2 -23.8169 2.00000
3 -23.7039 2.00000
4 -23.1631 2.00000
5 -14.2200 2.00000
6 -13.1777 2.00000
7 -12.8563 2.00000
8 -11.0803 2.00000
9 -10.6384 2.00000
10 -9.8448 2.00000
11 -9.6094 2.00000
12 -9.2966 2.00000
13 -9.2202 2.00000
14 -8.8522 2.00000
15 -8.6802 2.00000
16 -8.3886 2.00000
17 -8.1233 2.00000
18 -7.5910 2.00000
19 -7.4346 2.00000
20 -7.1607 2.00000
21 -6.9623 2.00000
22 -6.4608 2.00000
23 -6.1889 2.00231
24 -6.1471 2.00559
25 -5.8469 1.97487
26 0.0226 0.00000
27 0.2309 0.00000
28 0.4551 0.00000
29 0.5393 0.00000
30 0.7501 0.00000
31 1.1464 0.00000
32 1.3706 0.00000
33 1.4825 0.00000
34 1.5761 0.00000
35 1.6404 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3165 2.00000
2 -23.8173 2.00000
3 -23.7044 2.00000
4 -23.1636 2.00000
5 -14.2201 2.00000
6 -13.1780 2.00000
7 -12.8567 2.00000
8 -11.0809 2.00000
9 -10.6382 2.00000
10 -9.8439 2.00000
11 -9.6099 2.00000
12 -9.2972 2.00000
13 -9.2238 2.00000
14 -8.8524 2.00000
15 -8.6806 2.00000
16 -8.3882 2.00000
17 -8.1230 2.00000
18 -7.5918 2.00000
19 -7.4354 2.00000
20 -7.1622 2.00000
21 -6.9625 2.00000
22 -6.4618 2.00000
23 -6.1902 2.00225
24 -6.1464 2.00567
25 -5.8512 1.98604
26 0.0397 0.00000
27 0.3189 0.00000
28 0.4306 0.00000
29 0.7107 0.00000
30 0.7294 0.00000
31 1.0356 0.00000
32 1.3036 0.00000
33 1.3885 0.00000
34 1.5435 0.00000
35 1.7198 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3165 2.00000
2 -23.8173 2.00000
3 -23.7044 2.00000
4 -23.1636 2.00000
5 -14.2184 2.00000
6 -13.1793 2.00000
7 -12.8611 2.00000
8 -11.0719 2.00000
9 -10.6143 2.00000
10 -9.8958 2.00000
11 -9.6152 2.00000
12 -9.3130 2.00000
13 -9.2114 2.00000
14 -8.8396 2.00000
15 -8.6855 2.00000
16 -8.3313 2.00000
17 -8.1425 2.00000
18 -7.5918 2.00000
19 -7.4364 2.00000
20 -7.1614 2.00000
21 -6.9524 2.00000
22 -6.4887 2.00000
23 -6.1841 2.00257
24 -6.1479 2.00550
25 -5.8557 1.99665
26 0.1387 0.00000
27 0.2776 0.00000
28 0.4281 0.00000
29 0.5066 0.00000
30 0.9187 0.00000
31 1.0606 0.00000
32 1.1874 0.00000
33 1.4420 0.00000
34 1.6530 0.00000
35 1.7864 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3166 2.00000
2 -23.8173 2.00000
3 -23.7044 2.00000
4 -23.1635 2.00000
5 -14.2201 2.00000
6 -13.1780 2.00000
7 -12.8566 2.00000
8 -11.0809 2.00000
9 -10.6387 2.00000
10 -9.8452 2.00000
11 -9.6100 2.00000
12 -9.2971 2.00000
13 -9.2206 2.00000
14 -8.8522 2.00000
15 -8.6808 2.00000
16 -8.3894 2.00000
17 -8.1237 2.00000
18 -7.5920 2.00000
19 -7.4350 2.00000
20 -7.1611 2.00000
21 -6.9626 2.00000
22 -6.4622 2.00000
23 -6.1905 2.00223
24 -6.1468 2.00563
25 -5.8490 1.98044
26 0.0830 0.00000
27 0.2630 0.00000
28 0.5426 0.00000
29 0.6101 0.00000
30 0.6814 0.00000
31 0.8179 0.00000
32 1.2886 0.00000
33 1.4714 0.00000
34 1.6638 0.00000
35 1.7209 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3165 2.00000
2 -23.8172 2.00000
3 -23.7044 2.00000
4 -23.1636 2.00000
5 -14.2184 2.00000
6 -13.1793 2.00000
7 -12.8612 2.00000
8 -11.0717 2.00000
9 -10.6137 2.00000
10 -9.8944 2.00000
11 -9.6153 2.00000
12 -9.3132 2.00000
13 -9.2148 2.00000
14 -8.8393 2.00000
15 -8.6855 2.00000
16 -8.3306 2.00000
17 -8.1414 2.00000
18 -7.5917 2.00000
19 -7.4366 2.00000
20 -7.1617 2.00000
21 -6.9523 2.00000
22 -6.4885 2.00000
23 -6.1847 2.00254
24 -6.1466 2.00565
25 -5.8592 2.00426
26 0.1467 0.00000
27 0.3226 0.00000
28 0.5063 0.00000
29 0.6055 0.00000
30 0.9488 0.00000
31 1.0832 0.00000
32 1.1516 0.00000
33 1.3803 0.00000
34 1.5267 0.00000
35 1.6374 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3165 2.00000
2 -23.8173 2.00000
3 -23.7044 2.00000
4 -23.1634 2.00000
5 -14.2184 2.00000
6 -13.1793 2.00000
7 -12.8611 2.00000
8 -11.0717 2.00000
9 -10.6143 2.00000
10 -9.8957 2.00000
11 -9.6154 2.00000
12 -9.3130 2.00000
13 -9.2115 2.00000
14 -8.8392 2.00000
15 -8.6857 2.00000
16 -8.3315 2.00000
17 -8.1424 2.00000
18 -7.5918 2.00000
19 -7.4363 2.00000
20 -7.1607 2.00000
21 -6.9522 2.00000
22 -6.4892 2.00000
23 -6.1852 2.00251
24 -6.1469 2.00562
25 -5.8567 1.99877
26 0.1798 0.00000
27 0.2688 0.00000
28 0.4665 0.00000
29 0.6194 0.00000
30 0.8924 0.00000
31 0.9977 0.00000
32 1.2188 0.00000
33 1.3450 0.00000
34 1.5988 0.00000
35 1.6449 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3165 2.00000
2 -23.8173 2.00000
3 -23.7043 2.00000
4 -23.1635 2.00000
5 -14.2202 2.00000
6 -13.1779 2.00000
7 -12.8567 2.00000
8 -11.0808 2.00000
9 -10.6381 2.00000
10 -9.8438 2.00000
11 -9.6101 2.00000
12 -9.2972 2.00000
13 -9.2238 2.00000
14 -8.8521 2.00000
15 -8.6808 2.00000
16 -8.3884 2.00000
17 -8.1230 2.00000
18 -7.5917 2.00000
19 -7.4349 2.00000
20 -7.1617 2.00000
21 -6.9625 2.00000
22 -6.4619 2.00000
23 -6.1910 2.00221
24 -6.1453 2.00579
25 -5.8525 1.98904
26 0.0511 0.00000
27 0.3134 0.00000
28 0.5102 0.00000
29 0.7380 0.00000
30 0.8924 0.00000
31 0.9336 0.00000
32 1.2115 0.00000
33 1.3766 0.00000
34 1.3983 0.00000
35 1.7244 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3161 2.00000
2 -23.8169 2.00000
3 -23.7039 2.00000
4 -23.1632 2.00000
5 -14.2182 2.00000
6 -13.1791 2.00000
7 -12.8611 2.00000
8 -11.0714 2.00000
9 -10.6133 2.00000
10 -9.8941 2.00000
11 -9.6152 2.00000
12 -9.3127 2.00000
13 -9.2146 2.00000
14 -8.8386 2.00000
15 -8.6853 2.00000
16 -8.3301 2.00000
17 -8.1410 2.00000
18 -7.5911 2.00000
19 -7.4356 2.00000
20 -7.1607 2.00000
21 -6.9516 2.00000
22 -6.4881 2.00000
23 -6.1853 2.00251
24 -6.1447 2.00586
25 -5.8598 2.00548
26 0.1402 0.00000
27 0.3153 0.00000
28 0.5754 0.00000
29 0.6460 0.00000
30 1.0419 0.00000
31 1.1806 0.00000
32 1.2534 0.00000
33 1.2836 0.00000
34 1.4057 0.00000
35 1.5904 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 -0.037 -0.022 0.005 0.046 0.027 -0.006
-16.775 20.585 0.047 0.028 -0.006 -0.059 -0.035 0.007
-0.037 0.047 -10.265 0.011 -0.048 12.682 -0.015 0.064
-0.022 0.028 0.011 -10.252 0.051 -0.015 12.664 -0.068
0.005 -0.006 -0.048 0.051 -10.365 0.064 -0.068 12.816
0.046 -0.059 12.682 -0.015 0.064 -15.588 0.020 -0.086
0.027 -0.035 -0.015 12.664 -0.068 0.020 -15.564 0.092
-0.006 0.007 0.064 -0.068 12.816 -0.086 0.092 -15.769
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.131 0.076 -0.015 0.053 0.031 -0.006
0.578 0.141 0.120 0.071 -0.016 0.024 0.014 -0.003
0.131 0.120 2.278 -0.028 0.101 0.286 -0.016 0.066
0.076 0.071 -0.028 2.271 -0.094 -0.016 0.272 -0.069
-0.015 -0.016 0.101 -0.094 2.486 0.066 -0.069 0.425
0.053 0.024 0.286 -0.016 0.066 0.040 -0.005 0.019
0.031 0.014 -0.016 0.272 -0.069 -0.005 0.038 -0.019
-0.006 -0.003 0.066 -0.069 0.425 0.019 -0.019 0.081
------------------------ 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 448.78112 1287.42321 -588.11588 -38.14938 -88.83247 -570.97205
Hartree 1083.13853 1721.53505 311.31006 -36.29246 -61.74995 -378.84299
E(xc) -204.25874 -203.83352 -205.02769 -0.03334 0.04024 -0.45132
Local -2104.45430 -3567.86856 -318.06125 74.88600 150.56191 934.90601
n-local 15.62745 14.49311 15.41994 1.84981 -1.59667 0.32103
augment 7.17089 6.92512 7.98182 -0.23152 0.16464 0.48476
Kinetic 740.09040 735.43686 766.29216 -4.53081 1.99716 16.03136
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3715810 1.6443218 -2.6677687 -2.5016983 0.5848686 1.4768026
in kB -10.2084026 2.6344952 -4.2742385 -4.0081643 0.9370632 2.3660996
external PRESSURE = -3.9493820 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
-----------------------------------------------------------------------------------------------
-.494E+02 0.187E+03 0.751E+02 0.513E+02 -.202E+03 -.840E+02 -.202E+01 0.150E+02 0.896E+01 -.597E-04 -.385E-03 -.614E-04
-.188E+03 -.660E+02 0.323E+00 0.201E+03 0.719E+02 0.122E+02 -.129E+02 -.614E+01 -.126E+02 0.936E-05 0.124E-03 0.115E-03
0.130E+03 0.706E+02 -.166E+03 -.137E+03 -.769E+02 0.182E+03 0.745E+01 0.615E+01 -.165E+02 -.415E-04 -.480E-04 0.147E-03
0.148E+03 -.117E+03 0.971E+02 -.165E+03 0.122E+03 -.116E+03 0.174E+02 -.515E+01 0.190E+02 -.903E-04 0.174E-03 -.114E-03
0.982E+02 0.154E+03 -.623E+01 -.100E+03 -.157E+03 0.647E+01 0.240E+01 0.321E+01 -.178E+00 0.430E-04 -.680E-06 0.102E-03
-.169E+03 0.789E+02 0.593E+02 0.172E+03 -.789E+02 -.600E+02 -.279E+01 0.127E+00 0.659E+00 -.106E-03 -.163E-04 -.681E-05
0.961E+02 -.917E+02 -.139E+03 -.952E+02 0.936E+02 0.143E+03 -.758E+00 -.163E+01 -.327E+01 0.258E-04 -.495E-04 0.217E-04
-.513E+02 -.154E+03 0.847E+02 0.565E+02 0.155E+03 -.893E+02 -.576E+01 -.936E+00 0.466E+01 -.114E-03 0.456E-04 -.410E-05
0.685E+01 0.408E+02 -.325E+02 -.666E+01 -.435E+02 0.348E+02 -.129E+00 0.241E+01 -.220E+01 0.154E-05 -.830E-04 0.486E-04
0.397E+02 0.229E+02 0.312E+02 -.420E+02 -.235E+02 -.336E+02 0.222E+01 0.611E+00 0.227E+01 -.889E-05 -.285E-04 -.250E-04
-.272E+02 0.130E+02 0.479E+02 0.281E+02 -.134E+02 -.509E+02 -.908E+00 0.297E+00 0.303E+01 0.266E-04 -.294E-04 -.909E-04
-.449E+02 0.179E+02 -.243E+02 0.473E+02 -.188E+02 0.264E+02 -.230E+01 0.711E+00 -.214E+01 0.466E-04 -.122E-04 0.504E-04
0.453E+02 -.172E+02 -.256E+02 -.480E+02 0.180E+02 0.263E+02 0.286E+01 -.583E+00 -.113E+01 -.280E-04 0.126E-04 0.707E-04
-.169E+02 -.250E+02 -.492E+02 0.191E+02 0.262E+02 0.515E+02 -.213E+01 -.130E+01 -.195E+01 0.176E-04 0.567E-04 0.714E-04
-.123E+02 -.359E+02 -.798E+01 0.155E+02 0.385E+02 0.911E+01 -.393E+01 -.218E+01 -.132E+01 0.160E-04 0.547E-04 0.173E-04
-.187E+01 -.208E+02 0.523E+02 0.136E+01 0.213E+02 -.555E+02 0.339E+00 -.662E+00 0.313E+01 0.303E-06 0.565E-04 -.705E-04
-.350E+02 -.393E+02 -.494E+01 0.364E+02 0.414E+02 0.614E+01 -.218E+01 -.194E+01 -.773E+00 -.356E-04 0.669E-04 -.146E-04
0.306E+02 -.278E+02 0.734E+01 -.341E+02 0.266E+02 -.833E+01 0.417E+01 0.211E+01 0.118E+01 0.260E-05 0.176E-04 0.977E-05
-----------------------------------------------------------------------------------------------
-.102E+01 -.101E+02 -.822E+00 -.711E-14 0.782E-13 0.355E-14 0.104E+01 0.101E+02 0.817E+00 -.294E-03 -.442E-04 0.267E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74794 2.31607 4.90088 -0.186286 -0.102264 0.016607
5.77952 4.81856 4.86368 -0.006807 -0.229954 -0.083200
2.88629 3.51891 6.49409 0.115355 -0.206192 -0.099343
3.29124 5.77542 5.03081 0.927756 -0.220617 -0.145537
3.28945 2.16949 5.64673 0.095103 0.060662 0.057349
6.07564 3.22832 4.62255 0.212308 0.079925 -0.041791
2.83781 5.15269 6.50564 0.173269 0.207310 0.124185
4.89349 6.14109 4.48971 -0.534366 -0.283418 0.003496
3.35281 1.07556 6.63199 0.058187 -0.201683 0.119199
2.27281 1.89618 4.60706 -0.098135 0.028111 -0.118124
6.49855 3.07162 3.20552 -0.003702 -0.180178 -0.003922
7.13561 2.88244 5.59905 0.074881 -0.154398 -0.011736
1.45939 5.46624 7.00367 0.127114 0.215054 -0.451492
3.83945 5.74529 7.42598 0.073811 -0.153431 0.331374
3.88950 8.10973 5.25080 -0.712605 0.354904 -0.189045
4.72184 6.42420 3.04601 -0.173302 -0.168993 -0.137727
5.90750 7.16944 4.93963 -0.814962 0.097390 0.433517
3.22201 7.76390 5.04677 0.672380 0.857771 0.196189
-----------------------------------------------------------------------------------
total drift: 0.020013 -0.019633 -0.004458
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4236666370 eV
energy without entropy= -90.4380802090 energy(sigma->0) = -90.42847116
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.979 0.005 4.219
2 1.238 2.981 0.005 4.224
3 1.236 2.977 0.005 4.218
4 1.246 2.926 0.006 4.178
5 0.673 0.960 0.308 1.941
6 0.674 0.965 0.315 1.954
7 0.673 0.958 0.302 1.932
8 0.671 0.922 0.276 1.869
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.150 0.001 0.000 0.151
14 0.154 0.001 0.000 0.154
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.148 0.001 0.000 0.149
18 0.150 0.001 0.000 0.152
--------------------------------------------------
tot 9.17 15.67 1.22 26.07
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): 159.031
User time (sec): 157.711
System time (sec): 1.320
Elapsed time (sec): 159.372
Maximum memory used (kb): 892640.
Average memory used (kb): N/A
Minor page faults: 159045
Major page faults: 0
Voluntary context switches: 5504