iterations/neb0_image05_iter176_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:41:52
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 0.474 0.237 0.488- 5 1.64 6 1.64
2 0.543 0.496 0.488- 8 1.64 6 1.64
3 0.293 0.362 0.646- 5 1.63 7 1.63
4 0.213 0.590 0.518- 18 0.97 7 1.67
5 0.329 0.226 0.564- 10 1.48 9 1.49 3 1.63 1 1.64
6 0.598 0.343 0.463- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.253 0.520 0.664- 13 1.49 14 1.49 3 1.63 4 1.67
8 0.556 0.651 0.439- 17 1.49 15 1.49 16 1.51 2 1.64
9 0.339 0.116 0.663- 5 1.49
10 0.226 0.202 0.461- 5 1.48
11 0.646 0.330 0.324- 6 1.48
12 0.703 0.314 0.563- 6 1.48
13 0.135 0.525 0.753- 7 1.49
14 0.368 0.593 0.725- 7 1.49
15 0.458 0.725 0.524- 8 1.49
16 0.517 0.667 0.294- 8 1.51
17 0.694 0.705 0.457- 8 1.49
18 0.264 0.670 0.497- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.473890230 0.237363100 0.487506690
0.543040020 0.495733980 0.487683110
0.293315520 0.362400740 0.646447500
0.213003970 0.590286220 0.518090690
0.329323530 0.226076210 0.564323530
0.597557020 0.343114010 0.463421050
0.253473680 0.519864590 0.663598890
0.556470900 0.651380640 0.438729500
0.338899680 0.115628590 0.663476050
0.225690760 0.201677750 0.460881870
0.645945240 0.329523460 0.324498950
0.703171000 0.313679460 0.562992380
0.134838290 0.525483010 0.752859780
0.367984390 0.593040390 0.724879550
0.458226260 0.725340180 0.523571640
0.517049240 0.666754830 0.294052240
0.694168100 0.705488390 0.457488830
0.264038170 0.669682400 0.496555890
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)
0.47389023 0.23736310 0.48750669
0.54304002 0.49573398 0.48768311
0.29331552 0.36240074 0.64644750
0.21300397 0.59028622 0.51809069
0.32932353 0.22607621 0.56432353
0.59755702 0.34311401 0.46342105
0.25347368 0.51986459 0.66359889
0.55647090 0.65138064 0.43872950
0.33889968 0.11562859 0.66347605
0.22569076 0.20167775 0.46088187
0.64594524 0.32952346 0.32449895
0.70317100 0.31367946 0.56299238
0.13483829 0.52548301 0.75285978
0.36798439 0.59304039 0.72487955
0.45822626 0.72534018 0.52357164
0.51704924 0.66675483 0.29405224
0.69416810 0.70548839 0.45748883
0.26403817 0.66968240 0.49655589
position of ions in cartesian coordinates (Angst):
4.73890230 2.37363100 4.87506690
5.43040020 4.95733980 4.87683110
2.93315520 3.62400740 6.46447500
2.13003970 5.90286220 5.18090690
3.29323530 2.26076210 5.64323530
5.97557020 3.43114010 4.63421050
2.53473680 5.19864590 6.63598890
5.56470900 6.51380640 4.38729500
3.38899680 1.15628590 6.63476050
2.25690760 2.01677750 4.60881870
6.45945240 3.29523460 3.24498950
7.03171000 3.13679460 5.62992380
1.34838290 5.25483010 7.52859780
3.67984390 5.93040390 7.24879550
4.58226260 7.25340180 5.23571640
5.17049240 6.66754830 2.94052240
6.94168100 7.05488390 4.57488830
2.64038170 6.69682400 4.96555890
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4068 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3705126E+03 (-0.1430617E+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 = 998.05538863
-Hartree energ DENC = -2790.69367105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12628121
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02052028
eigenvalues EBANDS = -269.67968869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.51260781 eV
energy without entropy = 370.53312809 energy(sigma->0) = 370.51944791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3670394E+03 (-0.3542971E+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 = 998.05538863
-Hartree energ DENC = -2790.69367105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12628121
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00937496
eigenvalues EBANDS = -636.74901546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.47317628 eV
energy without entropy = 3.46380133 energy(sigma->0) = 3.47005130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9888764E+02 (-0.9855836E+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 = 998.05538863
-Hartree energ DENC = -2790.69367105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12628121
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02124638
eigenvalues EBANDS = -735.64853154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41446837 eV
energy without entropy = -95.43571475 energy(sigma->0) = -95.42155050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4600134E+01 (-0.4589603E+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 = 998.05538863
-Hartree energ DENC = -2790.69367105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12628121
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02831698
eigenvalues EBANDS = -740.25573582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01460206 eV
energy without entropy = -100.04291904 energy(sigma->0) = -100.02404105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9429954E-01 (-0.9425154E-01)
number of electron 49.9999889 magnetization
augmentation part 2.6673567 magnetization
Broyden mixing:
rms(total) = 0.22268E+01 rms(broyden)= 0.22258E+01
rms(prec ) = 0.27325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2790.69367105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12628121
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02813258
eigenvalues EBANDS = -740.34985097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10890160 eV
energy without entropy = -100.13703418 energy(sigma->0) = -100.11827913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8536286E+01 (-0.3036331E+01)
number of electron 49.9999901 magnetization
augmentation part 2.1113827 magnetization
Broyden mixing:
rms(total) = 0.11748E+01 rms(broyden)= 0.11744E+01
rms(prec ) = 0.13073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
1.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2892.89267349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.82942180
PAW double counting = 3115.71145189 -3054.11717499
entropy T*S EENTRO = 0.02469865
eigenvalues EBANDS = -634.81887953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57261585 eV
energy without entropy = -91.59731450 energy(sigma->0) = -91.58084873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8075856E+00 (-0.1836396E+00)
number of electron 49.9999902 magnetization
augmentation part 2.0221893 magnetization
Broyden mixing:
rms(total) = 0.48155E+00 rms(broyden)= 0.48147E+00
rms(prec ) = 0.58759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
1.1356 1.3852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2919.54777965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.93084242
PAW double counting = 4771.76150657 -4710.28805747
entropy T*S EENTRO = 0.02454225
eigenvalues EBANDS = -609.33662421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76503027 eV
energy without entropy = -90.78957252 energy(sigma->0) = -90.77321102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3739933E+00 (-0.5196360E-01)
number of electron 49.9999903 magnetization
augmentation part 2.0448893 magnetization
Broyden mixing:
rms(total) = 0.17134E+00 rms(broyden)= 0.17133E+00
rms(prec ) = 0.23306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.2146 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2934.56786565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13750045
PAW double counting = 5480.16131700 -5418.69335524
entropy T*S EENTRO = 0.02444483
eigenvalues EBANDS = -595.14361815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39103693 eV
energy without entropy = -90.41548176 energy(sigma->0) = -90.39918521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8921772E-01 (-0.1420710E-01)
number of electron 49.9999903 magnetization
augmentation part 2.0486441 magnetization
Broyden mixing:
rms(total) = 0.43812E-01 rms(broyden)= 0.43787E-01
rms(prec ) = 0.87710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
2.3326 1.1171 1.1171 1.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2950.87705331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16793817
PAW double counting = 5803.99466309 -5742.58571056
entropy T*S EENTRO = 0.02458297
eigenvalues EBANDS = -579.71677939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30181922 eV
energy without entropy = -90.32640218 energy(sigma->0) = -90.31001354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7350265E-02 (-0.4327196E-02)
number of electron 49.9999903 magnetization
augmentation part 2.0378163 magnetization
Broyden mixing:
rms(total) = 0.31832E-01 rms(broyden)= 0.31816E-01
rms(prec ) = 0.56282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4908
2.1769 2.1769 1.1035 1.1035 0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2959.37873599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50822529
PAW double counting = 5831.92507393 -5770.52869507
entropy T*S EENTRO = 0.02455005
eigenvalues EBANDS = -571.53542698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29446895 eV
energy without entropy = -90.31901900 energy(sigma->0) = -90.30265230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2540837E-02 (-0.5982799E-03)
number of electron 49.9999903 magnetization
augmentation part 2.0383815 magnetization
Broyden mixing:
rms(total) = 0.17406E-01 rms(broyden)= 0.17404E-01
rms(prec ) = 0.37811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
2.5952 2.1182 1.0078 1.0078 1.1354 1.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2960.85150933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49421981
PAW double counting = 5791.07436309 -5729.65078707
entropy T*S EENTRO = 0.02462132
eigenvalues EBANDS = -570.07845744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29700979 eV
energy without entropy = -90.32163111 energy(sigma->0) = -90.30521689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2633201E-02 (-0.7194531E-03)
number of electron 49.9999903 magnetization
augmentation part 2.0440455 magnetization
Broyden mixing:
rms(total) = 0.11833E-01 rms(broyden)= 0.11820E-01
rms(prec ) = 0.24769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
2.6640 2.6640 1.0572 1.1101 1.1101 1.0290 1.0290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2963.11106138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54088946
PAW double counting = 5778.20268227 -5716.76086703
entropy T*S EENTRO = 0.02444244
eigenvalues EBANDS = -567.88626857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29964299 eV
energy without entropy = -90.32408543 energy(sigma->0) = -90.30779047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.2997994E-02 (-0.1132223E-03)
number of electron 49.9999903 magnetization
augmentation part 2.0432127 magnetization
Broyden mixing:
rms(total) = 0.77905E-02 rms(broyden)= 0.77898E-02
rms(prec ) = 0.15510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
3.6013 2.4852 1.9925 0.9384 1.0471 1.0471 1.0513 1.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2964.78483971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55536067
PAW double counting = 5760.75469334 -5699.30912637
entropy T*S EENTRO = 0.02440181
eigenvalues EBANDS = -566.23367056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30264098 eV
energy without entropy = -90.32704279 energy(sigma->0) = -90.31077492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.3197640E-02 (-0.1384679E-03)
number of electron 49.9999903 magnetization
augmentation part 2.0413953 magnetization
Broyden mixing:
rms(total) = 0.44483E-02 rms(broyden)= 0.44450E-02
rms(prec ) = 0.84785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8003
4.8496 2.7208 2.2578 1.1895 1.1185 1.1185 0.9438 1.0020 1.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2966.33790276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59079068
PAW double counting = 5773.78216098 -5712.33772050
entropy T*S EENTRO = 0.02440020
eigenvalues EBANDS = -564.71810705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30583862 eV
energy without entropy = -90.33023882 energy(sigma->0) = -90.31397202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3175537E-02 (-0.4127085E-04)
number of electron 49.9999903 magnetization
augmentation part 2.0409365 magnetization
Broyden mixing:
rms(total) = 0.35920E-02 rms(broyden)= 0.35911E-02
rms(prec ) = 0.54464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7954
5.3625 2.7150 2.3284 1.4910 1.0309 1.0309 1.0675 1.0675 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2966.75775369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58820606
PAW double counting = 5773.03063460 -5711.58789649
entropy T*S EENTRO = 0.02434980
eigenvalues EBANDS = -564.29709426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30901416 eV
energy without entropy = -90.33336396 energy(sigma->0) = -90.31713076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1431888E-02 (-0.3011179E-04)
number of electron 49.9999903 magnetization
augmentation part 2.0421205 magnetization
Broyden mixing:
rms(total) = 0.17222E-02 rms(broyden)= 0.17199E-02
rms(prec ) = 0.29556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9229
6.5500 3.0629 2.4937 1.8717 1.0115 1.0115 0.9255 1.0104 1.0104 1.1021
1.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2966.75616334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57990573
PAW double counting = 5770.33915704 -5708.89351064
entropy T*S EENTRO = 0.02433577
eigenvalues EBANDS = -564.29471043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31044605 eV
energy without entropy = -90.33478182 energy(sigma->0) = -90.31855797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.8498625E-03 (-0.8112285E-05)
number of electron 49.9999903 magnetization
augmentation part 2.0422557 magnetization
Broyden mixing:
rms(total) = 0.17439E-02 rms(broyden)= 0.17437E-02
rms(prec ) = 0.23129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9033
6.7253 3.1342 2.3453 2.3453 1.0335 1.0335 1.0342 1.0342 1.0988 1.0988
0.8914 1.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2966.77812759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57746468
PAW double counting = 5771.01404507 -5709.56804246
entropy T*S EENTRO = 0.02434805
eigenvalues EBANDS = -564.27152348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31129591 eV
energy without entropy = -90.33564396 energy(sigma->0) = -90.31941193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3177968E-03 (-0.4405496E-05)
number of electron 49.9999903 magnetization
augmentation part 2.0421479 magnetization
Broyden mixing:
rms(total) = 0.94913E-03 rms(broyden)= 0.94873E-03
rms(prec ) = 0.12434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9891
7.1811 3.9082 2.6477 2.1637 1.7532 1.0460 1.0460 0.9267 0.9267 1.0661
1.0661 1.0636 1.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2966.74482367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57526920
PAW double counting = 5771.13236893 -5709.68580908
entropy T*S EENTRO = 0.02435490
eigenvalues EBANDS = -564.30351381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31161371 eV
energy without entropy = -90.33596860 energy(sigma->0) = -90.31973201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1176293E-03 (-0.1699312E-05)
number of electron 49.9999903 magnetization
augmentation part 2.0418878 magnetization
Broyden mixing:
rms(total) = 0.32136E-03 rms(broyden)= 0.32076E-03
rms(prec ) = 0.47638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9657
7.3677 4.1288 2.7274 2.2996 1.8783 1.0454 1.0454 1.0351 1.0351 1.0897
1.0897 0.9815 0.8979 0.8979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2966.78576546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57818204
PAW double counting = 5773.01952706 -5711.57367517
entropy T*S EENTRO = 0.02435399
eigenvalues EBANDS = -564.26489362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31173134 eV
energy without entropy = -90.33608532 energy(sigma->0) = -90.31984933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.5631962E-04 (-0.7597769E-06)
number of electron 49.9999903 magnetization
augmentation part 2.0417817 magnetization
Broyden mixing:
rms(total) = 0.35674E-03 rms(broyden)= 0.35663E-03
rms(prec ) = 0.45884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9819
7.7150 4.4253 2.6350 2.4843 1.6960 1.5123 1.0693 1.0693 1.0383 1.0383
1.0943 1.0943 0.9107 0.9733 0.9733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2966.78087083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57818234
PAW double counting = 5772.84048268 -5711.39481080
entropy T*S EENTRO = 0.02435313
eigenvalues EBANDS = -564.26966402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31178766 eV
energy without entropy = -90.33614078 energy(sigma->0) = -90.31990536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.2548033E-04 (-0.2827692E-06)
number of electron 49.9999903 magnetization
augmentation part 2.0417781 magnetization
Broyden mixing:
rms(total) = 0.18860E-03 rms(broyden)= 0.18857E-03
rms(prec ) = 0.25150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0247
7.8853 4.7613 2.7481 2.7481 2.0508 1.9109 1.0469 1.0469 1.0339 1.0339
1.1229 1.1229 0.9485 0.9485 0.9932 0.9932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2966.76559745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57739912
PAW double counting = 5772.16303931 -5710.71735096
entropy T*S EENTRO = 0.02435133
eigenvalues EBANDS = -564.28419431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31181314 eV
energy without entropy = -90.33616447 energy(sigma->0) = -90.31993025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.8837644E-05 (-0.2747317E-06)
number of electron 49.9999903 magnetization
augmentation part 2.0417781 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.05538863
-Hartree energ DENC = -2966.75615846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57691100
PAW double counting = 5771.69399824 -5710.24820388
entropy T*S EENTRO = 0.02434993
eigenvalues EBANDS = -564.29325863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31182197 eV
energy without entropy = -90.33617191 energy(sigma->0) = -90.31993862
--------------------------------------------------------------------------------------------------------
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 -79.6608 2 -79.8529 3 -79.6582 4 -79.4965 5 -93.0811
6 -93.1488 7 -92.8817 8 -92.9492 9 -39.6548 10 -39.6679
11 -39.7750 12 -39.6809 13 -39.3722 14 -39.4886 15 -40.0055
16 -39.7632 17 -39.9377 18 -43.8559
E-fermi : -5.7314 XC(G=0): -2.6236 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2623 2.00000
2 -24.0066 2.00000
3 -23.7316 2.00000
4 -23.3757 2.00000
5 -14.0795 2.00000
6 -13.4864 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
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-16.754 20.558 0.056 0.031 -0.012 -0.071 -0.040 0.015
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-0.025 0.031 0.011 -10.234 0.049 -0.014 12.640 -0.066
0.010 -0.012 -0.049 0.049 -10.339 0.066 -0.066 12.780
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0.031 -0.040 -0.014 12.640 -0.066 0.019 -15.531 0.089
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total augmentation occupancy for first ion, spin component: 1
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0.155 0.144 2.291 -0.024 0.100 0.298 -0.015 0.068
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-0.015 -0.007 0.068 -0.067 0.411 0.019 -0.018 0.077
------------------------ 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 466.17698 1135.70093 -603.82459 -37.55686 -109.44011 -460.42956
Hartree 1177.52067 1514.56146 274.69021 -46.09460 -67.70926 -324.41011
E(xc) -204.39252 -203.51635 -204.70098 0.13002 -0.10095 -0.29445
Local -2230.83413 -3191.89228 -268.17916 91.44948 171.08206 773.79796
n-local 16.72345 16.51195 16.95886 0.34439 -1.20389 -0.16273
augment 7.67331 5.88587 8.07660 -0.59143 0.49277 0.42294
Kinetic 757.42376 713.89323 766.37625 -7.60628 7.09522 10.48969
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1754180 -1.3221382 -3.0697500 0.0747273 0.2158507 -0.5862622
in kB -3.4854054 -2.1182998 -4.9182839 0.1197264 0.3458311 -0.9392961
external PRESSURE = -3.5073297 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
-----------------------------------------------------------------------------------------------
-.584E+02 0.190E+03 0.816E+02 0.623E+02 -.208E+03 -.917E+02 -.377E+01 0.181E+02 0.100E+02 0.318E-05 0.137E-03 0.299E-03
-.804E+02 -.699E+02 -.138E+01 0.669E+02 0.686E+02 0.162E+02 0.137E+02 0.121E+01 -.148E+02 0.451E-03 0.126E-03 -.723E-04
0.826E+02 0.679E+02 -.154E+03 -.820E+02 -.721E+02 0.168E+03 -.604E+00 0.403E+01 -.134E+02 -.789E-04 -.314E-03 0.350E-03
0.165E+03 -.925E+02 0.105E+03 -.193E+03 0.737E+02 -.124E+03 0.287E+02 0.185E+02 0.185E+02 -.115E-03 -.401E-05 0.166E-03
0.939E+02 0.158E+03 -.753E+01 -.958E+02 -.160E+03 0.735E+01 0.196E+01 0.236E+01 0.232E+00 -.626E-03 -.419E-03 0.428E-03
-.167E+03 0.602E+02 0.560E+02 0.170E+03 -.608E+02 -.568E+02 -.363E+01 0.333E+00 0.927E+00 0.720E-03 0.308E-03 -.906E-04
0.570E+02 -.794E+02 -.145E+03 -.573E+02 0.825E+02 0.149E+03 0.133E+00 -.274E+01 -.307E+01 -.135E-03 0.347E-03 0.237E-03
-.573E+02 -.149E+03 0.612E+02 0.572E+02 0.151E+03 -.621E+02 -.156E+00 -.228E+01 0.643E+00 0.226E-05 0.297E-03 -.434E-04
0.513E+01 0.416E+02 -.319E+02 -.495E+01 -.440E+02 0.340E+02 -.216E+00 0.235E+01 -.213E+01 -.320E-04 -.614E-04 0.600E-04
0.387E+02 0.235E+02 0.313E+02 -.410E+02 -.241E+02 -.335E+02 0.222E+01 0.501E+00 0.224E+01 -.997E-05 -.334E-04 0.346E-04
-.277E+02 0.115E+02 0.468E+02 0.288E+02 -.119E+02 -.501E+02 -.106E+01 0.309E+00 0.305E+01 0.410E-04 0.113E-04 -.276E-04
-.441E+02 0.152E+02 -.250E+02 0.465E+02 -.159E+02 0.272E+02 -.228E+01 0.648E+00 -.218E+01 0.382E-04 0.357E-04 0.127E-04
0.380E+02 -.879E+01 -.383E+02 -.406E+02 0.887E+01 0.402E+02 0.254E+01 -.139E+00 -.192E+01 -.323E-05 0.179E-04 0.590E-04
-.207E+02 -.295E+02 -.408E+02 0.232E+02 0.310E+02 0.421E+02 -.240E+01 -.152E+01 -.131E+01 -.891E-05 0.580E-04 0.757E-04
0.502E+01 -.392E+02 -.133E+02 -.684E+01 0.409E+02 0.150E+02 0.193E+01 -.150E+01 -.179E+01 0.543E-06 0.714E-04 0.198E-04
0.138E+01 -.179E+02 0.444E+02 -.209E+01 0.182E+02 -.471E+02 0.796E+00 -.316E+00 0.291E+01 -.798E-05 0.429E-04 -.319E-04
-.370E+02 -.252E+02 0.102E+01 0.399E+02 0.264E+02 -.577E+00 -.289E+01 -.115E+01 -.380E+00 -.405E-04 -.851E-06 0.101E-05
-.247E+02 -.890E+02 0.304E+02 0.291E+02 0.960E+02 -.326E+02 -.426E+01 -.689E+01 0.205E+01 -.455E-05 -.914E-05 0.416E-04
-----------------------------------------------------------------------------------------------
-.307E+02 -.319E+02 0.363E+00 0.391E-13 0.199E-12 0.142E-13 0.307E+02 0.319E+02 -.357E+00 0.195E-03 0.610E-03 0.152E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73890 2.37363 4.87507 0.181921 0.137383 -0.105976
5.43040 4.95734 4.87683 0.142887 -0.088010 0.024146
2.93316 3.62401 6.46448 -0.076580 -0.095245 -0.003188
2.13004 5.90286 5.18091 -0.082523 -0.295961 0.296534
3.29324 2.26076 5.64324 -0.012048 -0.027663 0.044245
5.97557 3.43114 4.63421 -0.137018 -0.309673 0.147511
2.53474 5.19865 6.63599 -0.159342 0.324970 0.057253
5.56471 6.51381 4.38730 -0.232593 0.329466 -0.327929
3.38900 1.15629 6.63476 -0.034395 -0.034416 -0.024219
2.25691 2.01678 4.60882 -0.081795 -0.066675 -0.024531
6.45945 3.29523 3.24499 0.062884 -0.060162 -0.184887
7.03171 3.13679 5.62992 0.132371 -0.002799 0.047576
1.34838 5.25483 7.52860 -0.044484 -0.060862 -0.029474
3.67984 5.93040 7.24880 0.020231 -0.016745 -0.015761
4.58226 7.25340 5.23572 0.107474 0.207617 -0.052484
5.17049 6.66755 2.94052 0.087754 -0.049838 0.211596
6.94168 7.05488 4.57489 -0.008972 -0.023050 0.063053
2.64038 6.69682 4.96556 0.134229 0.131664 -0.123466
-----------------------------------------------------------------------------------
total drift: -0.021664 -0.008025 0.007451
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3118219732 eV
energy without entropy= -90.3361719057 energy(sigma->0) = -90.31993862
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.215
2 1.236 2.979 0.005 4.220
3 1.233 2.988 0.004 4.225
4 1.246 2.941 0.011 4.198
5 0.672 0.961 0.313 1.947
6 0.674 0.965 0.309 1.948
7 0.673 0.961 0.300 1.934
8 0.687 0.980 0.208 1.875
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
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 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.18 15.76 1.16 26.10
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 157.940
User time (sec): 157.136
System time (sec): 0.804
Elapsed time (sec): 158.153
Maximum memory used (kb): 887836.
Average memory used (kb): N/A
Minor page faults: 170446
Major page faults: 0
Voluntary context switches: 3880