./neb0_image03_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (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 2024.09.20 04:36:40
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 = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 N 08Apr2002
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 F 08Apr2002
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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.304 0.744 0.539- 6 1.58 5 1.58 4 1.58 3 1.77
2 0.309 0.418 0.528- 8 1.59 10 1.60 7 1.61 3 1.79 11 2.04
3 0.376 0.583 0.529- 9 1.41 1 1.77 2 1.79
4 0.321 0.820 0.401- 1 1.58
5 0.380 0.825 0.651- 1 1.58
6 0.150 0.734 0.573- 1 1.58
7 0.176 0.471 0.601- 2 1.61
8 0.369 0.311 0.630- 2 1.59
9 0.514 0.608 0.509- 3 1.41
10 0.245 0.352 0.397- 2 1.60
11 0.473 0.380 0.413- 12 1.58 2 2.04
12 0.608 0.327 0.476- 11 1.58
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)
0.303523980 0.744181200 0.538757870
0.309180450 0.417540850 0.528254780
0.376317080 0.583385050 0.528883080
0.320992490 0.819716000 0.400901700
0.380202520 0.825016550 0.650834620
0.150076260 0.734079020 0.573156940
0.175977570 0.470771780 0.600647140
0.368888180 0.311289790 0.630132730
0.513907030 0.608014590 0.508815110
0.244543880 0.351712820 0.397202270
0.473261210 0.380314610 0.413298340
0.607533110 0.326729510 0.476386150
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
----------------------------------------------------------------------------------------
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= 45
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 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 = 2 1 9
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 = 627.1 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 = 28.09 14.00 19.00
Ionic Valenz
ZVAL = 4.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 76.0000 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 = 0.56E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867
Thomas-Fermi vector in A = 1.775662
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 7
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)
0.30352398 0.74418120 0.53875787
0.30918045 0.41754085 0.52825478
0.37631708 0.58338505 0.52888308
0.32099249 0.81971600 0.40090170
0.38020252 0.82501655 0.65083462
0.15007626 0.73407902 0.57315694
0.17597757 0.47077178 0.60064714
0.36888818 0.31128979 0.63013273
0.51390703 0.60801459 0.50881511
0.24454388 0.35171282 0.39720227
0.47326121 0.38031461 0.41329834
0.60753311 0.32672951 0.47638615
position of ions in cartesian coordinates (Angst):
3.03523980 7.44181200 5.38757870
3.09180450 4.17540850 5.28254780
3.76317080 5.83385050 5.28883080
3.20992490 8.19716000 4.00901700
3.80202520 8.25016550 6.50834620
1.50076260 7.34079020 5.73156940
1.75977570 4.70771780 6.00647140
3.68888180 3.11289790 6.30132730
5.13907030 6.08014590 5.08815110
2.44543880 3.51712820 3.97202270
4.73261210 3.80314610 4.13298340
6.07533110 3.26729510 4.76386150
--------------------------------------------------------------------------------------------------------
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 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. 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 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2268
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 : 912
total energy-change (2. order) : 0.7938338E+03 (-0.2591887E+04)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7411.02642175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55100873
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00942032
eigenvalues EBANDS = -451.68634218
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.83382463 eV
energy without entropy = 793.82440431 energy(sigma->0) = 793.83068452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6904244E+03 (-0.6716971E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7411.02642175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55100873
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -1142.10281164
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.40938433 eV
energy without entropy = 103.40793486 energy(sigma->0) = 103.40890117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1627745E+03 (-0.1622996E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7411.02642175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55100873
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00611141
eigenvalues EBANDS = -1304.88198274
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.36512483 eV
energy without entropy = -59.37123624 energy(sigma->0) = -59.36716196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.4892145E+01 (-0.4865973E+01)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7411.02642175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55100873
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01161282
eigenvalues EBANDS = -1309.77962885
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.25726954 eV
energy without entropy = -64.26888236 energy(sigma->0) = -64.26114048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.7290452E-01 (-0.7276579E-01)
number of electron 76.0000342 magnetization
augmentation part 11.8424856 magnetization
Broyden mixing:
rms(total) = 0.20360E+01 rms(broyden)= 0.20264E+01
rms(prec ) = 0.23377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7411.02642175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55100873
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1309.85251691
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.33017406 eV
energy without entropy = -64.34177041 energy(sigma->0) = -64.33403951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.3540766E+01 (-0.3630119E+01)
number of electron 76.0000263 magnetization
augmentation part 11.5080669 magnetization
Broyden mixing:
rms(total) = 0.17643E+01 rms(broyden)= 0.17560E+01
rms(prec ) = 0.24377E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5981
0.5981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7494.50552459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.20832961
PAW double counting = 6467.95506358 -6481.96386889
entropy T*S EENTRO = 0.01159823
eigenvalues EBANDS = -1226.39980092
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.78940832 eV
energy without entropy = -60.80100655 energy(sigma->0) = -60.79327440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 982
total energy-change (2. order) :-0.9199213E-02 (-0.7501287E+01)
number of electron 76.0000314 magnetization
augmentation part 11.0768673 magnetization
Broyden mixing:
rms(total) = 0.11097E+01 rms(broyden)= 0.10977E+01
rms(prec ) = 0.13010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8549
1.3904 0.3194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7510.86691503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31853872
PAW double counting = 6963.45817824 -6977.62225858
entropy T*S EENTRO = 0.02129352
eigenvalues EBANDS = -1211.01223906
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.79860753 eV
energy without entropy = -60.81990105 energy(sigma->0) = -60.80570537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7087265E+00 (-0.1038145E+00)
number of electron 76.0000316 magnetization
augmentation part 11.0666845 magnetization
Broyden mixing:
rms(total) = 0.70937E+00 rms(broyden)= 0.70869E+00
rms(prec ) = 0.91245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0408
0.3749 0.9356 1.8117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7516.68713720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79261018
PAW double counting = 8086.19702488 -8099.32171675
entropy T*S EENTRO = 0.02120529
eigenvalues EBANDS = -1205.99666213
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.08988108 eV
energy without entropy = -60.11108637 energy(sigma->0) = -60.09694951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.6975138E+00 (-0.1246064E+00)
number of electron 76.0000313 magnetization
augmentation part 11.0892196 magnetization
Broyden mixing:
rms(total) = 0.42250E+00 rms(broyden)= 0.42228E+00
rms(prec ) = 0.57839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0118
2.0140 0.3575 0.9793 0.6965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7518.60361118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02686423
PAW double counting = 8726.67571431 -8739.06308435
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1204.34464130
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39236730 eV
energy without entropy = -59.40396363 energy(sigma->0) = -59.39623274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.2220716E+00 (-0.4653073E-01)
number of electron 76.0000312 magnetization
augmentation part 11.1033341 magnetization
Broyden mixing:
rms(total) = 0.24190E+00 rms(broyden)= 0.24158E+00
rms(prec ) = 0.34165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0012
2.0844 0.9987 0.9987 0.3648 0.5593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7519.16959076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04727028
PAW double counting = 8872.64460665 -8884.84244928
entropy T*S EENTRO = 0.01306883
eigenvalues EBANDS = -1203.76799607
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.17029569 eV
energy without entropy = -59.18336452 energy(sigma->0) = -59.17465197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.5240099E-01 (-0.3306913E-01)
number of electron 76.0000307 magnetization
augmentation part 11.1449724 magnetization
Broyden mixing:
rms(total) = 0.88081E-01 rms(broyden)= 0.85270E-01
rms(prec ) = 0.98532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0815
1.9367 1.2826 1.1628 1.1628 0.3660 0.5780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7518.97185196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02078743
PAW double counting = 8880.38310226 -8892.51217783
entropy T*S EENTRO = 0.03235631
eigenvalues EBANDS = -1203.97490557
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.11789470 eV
energy without entropy = -59.15025101 energy(sigma->0) = -59.12868014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.4054046E-01 (-0.1880763E-01)
number of electron 76.0000312 magnetization
augmentation part 11.1116867 magnetization
Broyden mixing:
rms(total) = 0.20128E+00 rms(broyden)= 0.20068E+00
rms(prec ) = 0.29308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
2.3125 2.1978 1.1755 0.3677 0.8275 0.6823 0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7520.35114970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08077411
PAW double counting = 8874.21523930 -8886.34026325
entropy T*S EENTRO = 0.05025878
eigenvalues EBANDS = -1202.71808906
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.15843516 eV
energy without entropy = -59.20869394 energy(sigma->0) = -59.17518809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 982
total energy-change (2. order) :-0.2022132E-01 (-0.8917298E-01)
number of electron 76.0000292 magnetization
augmentation part 11.2310908 magnetization
Broyden mixing:
rms(total) = 0.48665E+00 rms(broyden)= 0.48131E+00
rms(prec ) = 0.69611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0248
2.1991 2.1991 1.0790 0.9511 0.3667 0.6416 0.6416 0.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7521.05516687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11033035
PAW double counting = 8873.76295204 -8885.84618237
entropy T*S EENTRO = -0.01541278
eigenvalues EBANDS = -1202.03997152
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.17865649 eV
energy without entropy = -59.16324370 energy(sigma->0) = -59.17351889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) : 0.8199910E-01 (-0.3809380E-01)
number of electron 76.0000305 magnetization
augmentation part 11.1558071 magnetization
Broyden mixing:
rms(total) = 0.60370E-01 rms(broyden)= 0.49883E-01
rms(prec ) = 0.70973E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0445
2.4525 1.7801 1.1735 1.1735 0.9529 0.3654 0.6453 0.6453 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7521.08922802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13361427
PAW double counting = 8875.85773972 -8887.94404107
entropy T*S EENTRO = 0.02128836
eigenvalues EBANDS = -1201.98082530
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09665739 eV
energy without entropy = -59.11794575 energy(sigma->0) = -59.10375351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 799
total energy-change (2. order) :-0.3875998E-01 (-0.3883507E-03)
number of electron 76.0000306 magnetization
augmentation part 11.1497038 magnetization
Broyden mixing:
rms(total) = 0.21752E-01 rms(broyden)= 0.19450E-01
rms(prec ) = 0.27945E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0910
2.4299 1.7181 1.5802 1.5802 0.9529 0.3657 0.7179 0.7179 0.6417 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7521.47916576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12920859
PAW double counting = 8884.15296576 -8896.22971328
entropy T*S EENTRO = 0.02485345
eigenvalues EBANDS = -1201.63836077
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.13541736 eV
energy without entropy = -59.16027081 energy(sigma->0) = -59.14370185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.6754516E-02 (-0.3288312E-04)
number of electron 76.0000306 magnetization
augmentation part 11.1494392 magnetization
Broyden mixing:
rms(total) = 0.18210E-01 rms(broyden)= 0.18086E-01
rms(prec ) = 0.25830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
2.3607 2.3607 1.5939 1.5939 0.3656 1.0294 0.9551 0.6933 0.6933 0.7050
0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7521.66007908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12785698
PAW double counting = 8885.40381010 -8897.47166023
entropy T*S EENTRO = 0.02500652
eigenvalues EBANDS = -1201.47190082
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.14217188 eV
energy without entropy = -59.16717840 energy(sigma->0) = -59.15050739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 778
total energy-change (2. order) :-0.1673919E-02 (-0.8374717E-04)
number of electron 76.0000307 magnetization
augmentation part 11.1461485 magnetization
Broyden mixing:
rms(total) = 0.27693E-02 rms(broyden)= 0.14563E-02
rms(prec ) = 0.32289E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
2.6139 2.6139 1.6129 1.6129 1.2008 1.2008 0.3656 0.8676 0.7029 0.7029
0.6808 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7521.94851771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13341567
PAW double counting = 8882.09646648 -8894.16240654
entropy T*S EENTRO = 0.02720713
eigenvalues EBANDS = -1201.19480549
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.14384580 eV
energy without entropy = -59.17105293 energy(sigma->0) = -59.15291484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 857
total energy-change (2. order) :-0.9009961E-03 (-0.8199686E-05)
number of electron 76.0000307 magnetization
augmentation part 11.1460922 magnetization
Broyden mixing:
rms(total) = 0.23384E-02 rms(broyden)= 0.22749E-02
rms(prec ) = 0.33238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
3.0839 2.7044 1.8913 1.5703 1.4599 1.4599 0.3656 0.9358 0.8856 0.7070
0.7070 0.6838 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7522.10619446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13526618
PAW double counting = 8880.35546525 -8892.42160114
entropy T*S EENTRO = 0.02725149
eigenvalues EBANDS = -1201.03972877
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.14474680 eV
energy without entropy = -59.17199829 energy(sigma->0) = -59.15383063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3964302E-03 (-0.4529427E-05)
number of electron 76.0000307 magnetization
augmentation part 11.1462873 magnetization
Broyden mixing:
rms(total) = 0.75552E-03 rms(broyden)= 0.75501E-03
rms(prec ) = 0.12426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3168
3.7751 2.3954 2.3954 1.5231 1.5231 1.2028 1.2028 0.3656 0.9015 0.8255
0.7119 0.7119 0.6954 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7522.21521781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13510969
PAW double counting = 8880.48355870 -8892.55041598
entropy T*S EENTRO = 0.02714750
eigenvalues EBANDS = -1200.93011998
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.14514323 eV
energy without entropy = -59.17229073 energy(sigma->0) = -59.15419239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.9292309E-04 (-0.1853372E-05)
number of electron 76.0000306 magnetization
augmentation part 11.1466405 magnetization
Broyden mixing:
rms(total) = 0.20285E-02 rms(broyden)= 0.20110E-02
rms(prec ) = 0.29532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
4.3059 2.4174 2.4174 1.5681 1.5681 1.3421 1.3421 0.3656 1.0436 0.8580
0.8580 0.7046 0.7046 0.6853 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7522.25238509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13558284
PAW double counting = 8880.99150739 -8893.05860674
entropy T*S EENTRO = 0.02681912
eigenvalues EBANDS = -1200.89294832
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.14523615 eV
energy without entropy = -59.17205527 energy(sigma->0) = -59.15417586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.7938433E-04 (-0.6685133E-06)
number of electron 76.0000306 magnetization
augmentation part 11.1465459 magnetization
Broyden mixing:
rms(total) = 0.15248E-02 rms(broyden)= 0.15247E-02
rms(prec ) = 0.22388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4360
5.1446 2.5868 2.5868 1.7216 1.7216 1.2699 1.2699 1.2267 0.3656 0.9887
0.9887 0.7122 0.7122 0.6959 0.7780 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7522.27465651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13541661
PAW double counting = 8881.25544063 -8893.32260270
entropy T*S EENTRO = 0.02685547
eigenvalues EBANDS = -1200.87056369
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.14531553 eV
energy without entropy = -59.17217101 energy(sigma->0) = -59.15426736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.3704938E-04 (-0.6919841E-06)
number of electron 76.0000307 magnetization
augmentation part 11.1463102 magnetization
Broyden mixing:
rms(total) = 0.24977E-03 rms(broyden)= 0.19194E-03
rms(prec ) = 0.31358E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
6.2067 2.9208 2.4213 2.1397 1.5831 1.5831 1.3028 1.3028 1.2407 0.3656
0.9303 0.9303 0.7080 0.7080 0.6896 0.8411 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7522.28025723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13508275
PAW double counting = 8881.46929835 -8893.53632905
entropy T*S EENTRO = 0.02705479
eigenvalues EBANDS = -1200.86499685
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.14535258 eV
energy without entropy = -59.17240738 energy(sigma->0) = -59.15437085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 551
total energy-change (2. order) :-0.2904226E-04 (-0.8533371E-06)
number of electron 76.0000306 magnetization
augmentation part 11.1466092 magnetization
Broyden mixing:
rms(total) = 0.17370E-02 rms(broyden)= 0.17304E-02
rms(prec ) = 0.25090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5717
6.7316 3.1734 2.4901 2.4901 1.6281 1.6281 1.1833 1.1833 0.3656 1.2047
1.2047 0.7076 0.7076 0.6891 0.8788 0.8788 0.9388 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7522.28523963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13498185
PAW double counting = 8881.35375094 -8893.42074420
entropy T*S EENTRO = 0.02684514
eigenvalues EBANDS = -1200.85977038
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.14538163 eV
energy without entropy = -59.17222676 energy(sigma->0) = -59.15433000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1033722E-04 (-0.2750670E-06)
number of electron 76.0000307 magnetization
augmentation part 11.1464538 magnetization
Broyden mixing:
rms(total) = 0.81499E-03 rms(broyden)= 0.81201E-03
rms(prec ) = 0.11852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6236
7.1219 3.6712 2.5042 2.5042 1.6412 1.6412 1.2963 1.2963 1.4307 1.4307
0.3656 0.9536 0.9162 0.9162 0.7076 0.7076 0.6892 0.8477 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7522.28692346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13498214
PAW double counting = 8881.25760239 -8893.32456521
entropy T*S EENTRO = 0.02696030
eigenvalues EBANDS = -1200.85824278
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.14539196 eV
energy without entropy = -59.17235226 energy(sigma->0) = -59.15437873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.8275992E-05 (-0.3668144E-06)
number of electron 76.0000307 magnetization
augmentation part 11.1464538 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.17229087
-Hartree energ DENC = -7522.28886021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13503747
PAW double counting = 8881.26964986 -8893.33661057
entropy T*S EENTRO = 0.02710813
eigenvalues EBANDS = -1200.85651958
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.14540024 eV
energy without entropy = -59.17250837 energy(sigma->0) = -59.15443628
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -96.0932 2 -95.8883 3 -76.1059 4 -85.9775 5 -85.9926
6 -86.0286 7 -85.2052 8 -85.5193 9 -86.9957 10 -85.6077
11 -87.3935 12 -86.2823
E-fermi : -6.9473 XC(G=0): -2.1759 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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45 1.4383 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -30.6671 2.00000
4 -30.1224 2.00000
5 -29.9985 2.00000
6 -29.9505 2.00000
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42 0.7500 0.00000
43 0.8699 0.00000
44 1.2613 0.00000
45 1.3523 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.6731 2.00000
2 -31.4064 2.00000
3 -30.6667 2.00000
4 -30.1222 2.00000
5 -29.9986 2.00000
6 -29.9508 2.00000
7 -29.5504 2.00000
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10 -21.0681 2.00000
11 -15.1500 2.00000
12 -14.4656 2.00000
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14 -13.2516 2.00000
15 -12.9084 2.00000
16 -12.4145 2.00000
17 -12.2646 2.00000
18 -12.2468 2.00000
19 -11.9752 2.00000
20 -11.6814 2.00000
21 -11.3091 2.00000
22 -11.1727 2.00000
23 -10.9120 2.00000
24 -10.8810 2.00000
25 -10.8174 2.00000
26 -10.5948 2.00000
27 -10.4425 2.00000
28 -10.2841 2.00000
29 -10.2260 2.00000
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31 -9.8842 2.00000
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36 -8.8572 2.00000
37 -8.7278 2.00000
38 -7.1217 2.01244
39 -6.7740 -0.01029
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42 0.1526 0.00000
43 1.0985 0.00000
44 1.3890 0.00000
45 1.6291 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -31.4063 2.00000
3 -30.6668 2.00000
4 -30.1225 2.00000
5 -29.9984 2.00000
6 -29.9508 2.00000
7 -29.5501 2.00000
8 -29.2018 2.00000
9 -27.6113 2.00000
10 -21.0681 2.00000
11 -15.1497 2.00000
12 -14.4659 2.00000
13 -13.9624 2.00000
14 -13.2520 2.00000
15 -12.9083 2.00000
16 -12.4153 2.00000
17 -12.2644 2.00000
18 -12.2466 2.00000
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20 -11.6822 2.00000
21 -11.3106 2.00000
22 -11.1729 2.00000
23 -10.9108 2.00000
24 -10.8812 2.00000
25 -10.8179 2.00000
26 -10.5946 2.00000
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28 -10.2846 2.00000
29 -10.2266 2.00000
30 -10.0139 2.00000
31 -9.8840 2.00000
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34 -9.2079 2.00000
35 -9.1763 2.00000
36 -8.8572 2.00000
37 -8.7272 2.00000
38 -7.1217 2.01253
39 -6.7739 -0.01046
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42 0.6639 0.00000
43 0.8394 0.00000
44 1.1759 0.00000
45 1.5672 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.6731 2.00000
2 -31.4060 2.00000
3 -30.6667 2.00000
4 -30.1222 2.00000
5 -29.9987 2.00000
6 -29.9506 2.00000
7 -29.5502 2.00000
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23 -10.9118 2.00000
24 -10.8810 2.00000
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27 -10.4426 2.00000
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29 -10.2259 2.00000
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31 -9.8840 2.00000
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34 -9.2075 2.00000
35 -9.1768 2.00000
36 -8.8575 2.00000
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38 -7.1213 2.01161
39 -6.7737 -0.01087
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43 1.0825 0.00000
44 1.1515 0.00000
45 1.3838 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -31.6731 2.00000
2 -31.4061 2.00000
3 -30.6670 2.00000
4 -30.1222 2.00000
5 -29.9986 2.00000
6 -29.9504 2.00000
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8 -29.2016 2.00000
9 -27.6112 2.00000
10 -21.0681 2.00000
11 -15.1500 2.00000
12 -14.4657 2.00000
13 -13.9623 2.00000
14 -13.2515 2.00000
15 -12.9082 2.00000
16 -12.4145 2.00000
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19 -11.9750 2.00000
20 -11.6812 2.00000
21 -11.3092 2.00000
22 -11.1726 2.00000
23 -10.9119 2.00000
24 -10.8811 2.00000
25 -10.8173 2.00000
26 -10.5949 2.00000
27 -10.4427 2.00000
28 -10.2841 2.00000
29 -10.2259 2.00000
30 -10.0147 2.00000
31 -9.8840 2.00000
32 -9.8371 2.00000
33 -9.4020 2.00000
34 -9.2076 2.00000
35 -9.1767 2.00000
36 -8.8571 2.00000
37 -8.7277 2.00000
38 -7.1212 2.01157
39 -6.7745 -0.00925
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41 -0.5074 0.00000
42 0.2462 0.00000
43 0.8883 0.00000
44 1.1396 0.00000
45 1.3469 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -31.6728 2.00000
2 -31.4063 2.00000
3 -30.6670 2.00000
4 -30.1222 2.00000
5 -29.9984 2.00000
6 -29.9506 2.00000
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45 1.3544 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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34 -9.2065 2.00000
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43 1.0185 0.00000
44 1.2805 0.00000
45 1.2949 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
19.892 27.762 0.001 0.000 0.000 0.001 0.000 0.001
27.762 38.751 0.001 0.000 0.000 0.002 0.000 0.001
0.001 0.001 4.383 -0.000 0.001 8.180 -0.000 0.002
0.000 0.000 -0.000 4.386 -0.000 -0.000 8.184 -0.000
0.000 0.000 0.001 -0.000 4.387 0.002 -0.000 8.186
0.001 0.002 8.180 -0.000 0.002 15.274 -0.001 0.004
0.000 0.000 -0.000 8.184 -0.000 -0.001 15.282 -0.000
0.001 0.001 0.002 -0.000 8.186 0.004 -0.000 15.286
total augmentation occupancy for first ion, spin component: 1
12.989 -7.011 1.219 0.100 -0.517 -0.546 -0.043 0.233
-7.011 3.994 -0.843 -0.069 0.356 0.363 0.029 -0.155
1.219 -0.843 5.314 -0.103 0.441 -1.697 0.046 -0.208
0.100 -0.069 -0.103 6.329 0.060 0.046 -2.169 -0.024
-0.517 0.356 0.441 0.060 6.311 -0.208 -0.024 -2.158
-0.546 0.363 -1.697 0.046 -0.208 0.566 -0.020 0.094
-0.043 0.029 0.046 -2.169 -0.024 -0.020 0.778 0.010
0.233 -0.155 -0.208 -0.024 -2.158 0.094 0.010 0.772
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 20.07864 20.07864 20.07864
Ewald 1040.55523 2228.20722 -1360.59507 -336.30610 169.66167 -268.50854
Hartree 2702.87356 4074.38810 745.03071 -267.17390 152.74250 -241.58772
E(xc) -407.07197 -408.05432 -408.28192 -0.02448 0.04353 -0.22605
Local -4782.40246 -7424.29708 -494.82965 594.10531 -328.82137 521.08865
n-local -299.76874 -309.19546 -310.71262 -2.45215 -1.30196 4.23203
augment 142.92993 156.05736 153.10315 2.22793 1.44202 -2.98690
Kinetic 1572.77440 1650.62672 1645.15733 9.55462 6.09302 -12.36868
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0314187 -12.1888242 -11.0494429 -0.0687626 -0.1406054 -0.3572049
in kB -16.0721117 -19.5286579 -17.7031669 -0.1101698 -0.2252748 -0.5723056
external PRESSURE = -17.7679788 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
-----------------------------------------------------------------------------------------------
0.235E+02 -.542E+02 -.604E+01 -.240E+02 0.548E+02 0.606E+01 0.444E+00 -.539E+00 -.265E-01 -.131E-02 0.238E-02 -.179E-03
0.302E+02 0.294E+02 -.110E+02 -.354E+02 -.295E+02 0.146E+02 0.504E+01 -.355E-02 -.327E+01 0.582E-03 -.347E-02 -.161E-02
0.564E+02 -.307E+02 -.338E+02 -.708E+02 0.257E+02 0.396E+02 0.144E+02 0.497E+01 -.577E+01 -.221E-03 -.261E-02 -.739E-03
0.559E+01 -.232E+03 0.346E+03 -.164E+00 0.257E+03 -.390E+03 -.536E+01 -.244E+02 0.438E+02 -.500E-03 0.279E-02 -.151E-02
-.141E+03 -.245E+03 -.308E+03 0.166E+03 0.271E+03 0.344E+03 -.245E+02 -.262E+02 -.359E+02 -.129E-04 0.300E-02 0.104E-02
0.391E+03 -.131E+03 -.919E+02 -.442E+03 0.127E+03 0.103E+03 0.501E+02 0.348E+01 -.115E+02 -.223E-02 0.123E-02 0.154E-03
0.381E+03 0.426E+02 -.222E+03 -.420E+03 -.288E+02 0.244E+03 0.394E+02 -.139E+02 -.212E+02 -.210E-02 -.262E-02 0.164E-04
-.479E+02 0.289E+03 -.348E+03 0.660E+02 -.322E+03 0.380E+03 -.181E+02 0.335E+02 -.321E+02 0.205E-02 -.160E-02 -.238E-02
-.460E+03 -.161E+03 0.273E+02 0.507E+03 0.167E+03 -.337E+02 -.469E+02 -.623E+01 0.640E+01 0.810E-02 -.231E-02 -.217E-02
0.268E+03 0.202E+03 0.341E+03 -.288E+03 -.222E+03 -.380E+03 0.202E+02 0.200E+02 0.387E+02 0.213E-02 -.178E-02 -.107E-02
-.895E+02 0.874E+02 0.348E+03 0.860E+02 -.853E+02 -.369E+03 0.379E+01 -.209E+01 0.203E+02 0.873E-02 -.614E-02 0.297E-02
-.438E+03 0.207E+03 -.336E+02 0.456E+03 -.215E+03 0.414E+02 -.182E+02 0.754E+01 -.780E+01 -.438E-02 0.843E-03 -.279E-02
-----------------------------------------------------------------------------------------------
-.203E+02 0.384E+01 0.828E+01 0.000E+00 0.114E-12 -.711E-13 0.203E+02 -.384E+01 -.829E+01 0.108E-01 -.103E-01 -.827E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.03524 7.44181 5.38758 -0.022032 0.033175 -0.009632
3.09180 4.17541 5.28255 -0.124562 -0.071750 0.239547
3.76317 5.83385 5.28883 -0.048892 -0.096658 -0.050033
3.20992 8.19716 4.00902 0.063214 -0.026220 -0.062414
3.80203 8.25017 6.50835 0.028600 -0.006866 0.033436
1.50076 7.34079 5.73157 -0.008160 0.035699 -0.005274
1.75978 4.70772 6.00647 -0.178030 -0.120994 0.102599
3.68888 3.11290 6.30133 0.024431 0.145317 -0.023889
5.13907 6.08015 5.08815 0.026393 -0.039547 -0.005359
2.44544 3.51713 3.97202 0.100098 0.118904 -0.032700
4.73261 3.80315 4.13298 0.213461 -0.028368 -0.138075
6.07533 3.26730 4.76386 -0.074523 0.057309 -0.048205
-----------------------------------------------------------------------------------
total drift: -0.008820 -0.011111 -0.016217
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.1454002392 eV
energy without entropy= -59.1725083687 energy(sigma->0) = -59.15443628
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.626 0.952 0.506 2.084
2 0.606 0.912 0.489 2.006
3 0.994 2.037 0.023 3.054
4 1.475 3.748 0.006 5.230
5 1.476 3.748 0.006 5.229
6 1.476 3.748 0.006 5.230
7 1.474 3.753 0.006 5.233
8 1.475 3.749 0.006 5.230
9 1.494 3.637 0.012 5.142
10 1.477 3.741 0.006 5.223
11 1.507 3.566 0.006 5.079
12 1.512 3.518 0.005 5.035
--------------------------------------------------
tot 15.59 37.11 1.08 53.78
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 191.614
User time (sec): 190.642
System time (sec): 0.972
Elapsed time (sec): 191.757
Maximum memory used (kb): 913512.
Average memory used (kb): N/A
Minor page faults: 197031
Major page faults: 0
Voluntary context switches: 2712