./iterations/neb0_image04_iter92_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 04:12:12
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 0.299 0.755 0.541- 6 1.57 5 1.57 4 1.57 3 1.83
2 0.317 0.398 0.510- 8 1.58 10 1.60 7 1.63 11 1.65 3 2.07
3 0.384 0.593 0.531- 9 1.37 1 1.83 2 2.07
4 0.320 0.821 0.400- 1 1.57
5 0.377 0.833 0.653- 1 1.57
6 0.147 0.741 0.576- 1 1.57
7 0.198 0.479 0.588- 2 1.63
8 0.367 0.302 0.625- 2 1.58
9 0.516 0.623 0.513- 3 1.37
10 0.220 0.329 0.403- 2 1.60
11 0.449 0.403 0.411- 2 1.65
12 0.633 0.297 0.496-
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)
0.299033930 0.755128300 0.541388760
0.316712990 0.398019880 0.510020350
0.383640780 0.592744220 0.530875360
0.319607650 0.820623230 0.399713600
0.377275030 0.833207490 0.653231810
0.146772670 0.741160570 0.576194570
0.198046290 0.478892250 0.588114660
0.366830640 0.301837850 0.625045430
0.515713570 0.622900200 0.513271560
0.219535340 0.328701330 0.403082530
0.448549600 0.402796090 0.410603580
0.632685260 0.296740420 0.495728520
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)
0.29903393 0.75512830 0.54138876
0.31671299 0.39801988 0.51002035
0.38364078 0.59274422 0.53087536
0.31960765 0.82062323 0.39971360
0.37727503 0.83320749 0.65323181
0.14677267 0.74116057 0.57619457
0.19804629 0.47889225 0.58811466
0.36683064 0.30183785 0.62504543
0.51571357 0.62290020 0.51327156
0.21953534 0.32870133 0.40308253
0.44854960 0.40279609 0.41060358
0.63268526 0.29674042 0.49572852
position of ions in cartesian coordinates (Angst):
2.99033930 7.55128300 5.41388760
3.16712990 3.98019880 5.10020350
3.83640780 5.92744220 5.30875360
3.19607650 8.20623230 3.99713600
3.77275030 8.33207490 6.53231810
1.46772670 7.41160570 5.76194570
1.98046290 4.78892250 5.88114660
3.66830640 3.01837850 6.25045430
5.15713570 6.22900200 5.13271560
2.19535340 3.28701330 4.03082530
4.48549600 4.02796090 4.10603580
6.32685260 2.96740420 4.95728520
--------------------------------------------------------------------------------------------------------
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 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. 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 2282
Maximum index for augmentation-charges 4058 (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 : 904
total energy-change (2. order) : 0.7950422E+03 (-0.2590368E+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 = 1721.59514631
-Hartree energ DENC = -7222.16361277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12954466
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00113344
eigenvalues EBANDS = -452.33157708
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 795.04223633 eV
energy without entropy = 795.04336978 energy(sigma->0) = 795.04261415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6929869E+03 (-0.6741356E+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 = 1721.59514631
-Hartree energ DENC = -7222.16361277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12954466
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01119629
eigenvalues EBANDS = -1145.30844379
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.05530677 eV
energy without entropy = 102.06650307 energy(sigma->0) = 102.05903887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.1631910E+03 (-0.1625093E+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 = 1721.59514631
-Hartree energ DENC = -7222.16361277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12954466
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00162839
eigenvalues EBANDS = -1308.51222692
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.13565167 eV
energy without entropy = -61.13728007 energy(sigma->0) = -61.13619447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4795724E+01 (-0.4781318E+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 = 1721.59514631
-Hartree energ DENC = -7222.16361277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12954466
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01161265
eigenvalues EBANDS = -1313.31793478
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.93137528 eV
energy without entropy = -65.94298793 energy(sigma->0) = -65.93524616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.7824851E-01 (-0.7812988E-01)
number of electron 76.0000157 magnetization
augmentation part 12.0991297 magnetization
Broyden mixing:
rms(total) = 0.20751E+01 rms(broyden)= 0.20710E+01
rms(prec ) = 0.26182E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7222.16361277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12954466
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -1313.39616692
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.00962379 eV
energy without entropy = -66.02122006 energy(sigma->0) = -66.01348921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.7587497E+00 (-0.1203094E+02)
number of electron 76.0000172 magnetization
augmentation part 11.0022779 magnetization
Broyden mixing:
rms(total) = 0.20983E+01 rms(broyden)= 0.20908E+01
rms(prec ) = 0.27162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4981
0.4981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7320.48631023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09038891
PAW double counting = 6517.09251506 -6532.08099745
entropy T*S EENTRO = -0.04259004
eigenvalues EBANDS = -1218.15153047
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.25087413 eV
energy without entropy = -65.20828409 energy(sigma->0) = -65.23667745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 947
total energy-change (2. order) : 0.5647473E+01 (-0.2341574E+01)
number of electron 76.0000135 magnetization
augmentation part 11.2870831 magnetization
Broyden mixing:
rms(total) = 0.10383E+01 rms(broyden)= 0.10291E+01
rms(prec ) = 0.14119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8139
1.2740 0.3539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7319.81860051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79902111
PAW double counting = 6994.24002509 -7008.22405245
entropy T*S EENTRO = 0.02579374
eigenvalues EBANDS = -1213.95323783
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.60340076 eV
energy without entropy = -59.62919450 energy(sigma->0) = -59.61199867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.8476148E+00 (-0.2712700E+01)
number of electron 76.0000185 magnetization
augmentation part 11.0475799 magnetization
Broyden mixing:
rms(total) = 0.13693E+01 rms(broyden)= 0.13628E+01
rms(prec ) = 0.19359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6795
1.2698 0.5339 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7326.50193141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.43167653
PAW double counting = 7961.88851842 -7975.09473579
entropy T*S EENTRO = -0.12800284
eigenvalues EBANDS = -1209.37419055
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.45101555 eV
energy without entropy = -60.32301271 energy(sigma->0) = -60.40834793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1542626E+01 (-0.4327534E+00)
number of electron 76.0000147 magnetization
augmentation part 11.1407253 magnetization
Broyden mixing:
rms(total) = 0.58465E+00 rms(broyden)= 0.56693E+00
rms(prec ) = 0.63626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8488
1.7171 1.1027 0.3623 0.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7328.41500350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46775562
PAW double counting = 8139.68730028 -8152.65572011
entropy T*S EENTRO = 0.03149994
eigenvalues EBANDS = -1206.35187214
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90838981 eV
energy without entropy = -58.93988975 energy(sigma->0) = -58.91888979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.8165363E+00 (-0.8704823E+00)
number of electron 76.0000138 magnetization
augmentation part 11.3113586 magnetization
Broyden mixing:
rms(total) = 0.89445E+00 rms(broyden)= 0.88992E+00
rms(prec ) = 0.13682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8038
2.0233 0.8988 0.5726 0.2750 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7330.53946505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53081246
PAW double counting = 8663.63746269 -8676.00813495
entropy T*S EENTRO = 0.03837232
eigenvalues EBANDS = -1205.71162369
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.72492613 eV
energy without entropy = -59.76329844 energy(sigma->0) = -59.73771690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.7454715E+00 (-0.9348060E-01)
number of electron 76.0000140 magnetization
augmentation part 11.2410514 magnetization
Broyden mixing:
rms(total) = 0.60291E+00 rms(broyden)= 0.60275E+00
rms(prec ) = 0.93736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8572
2.1995 0.9855 0.7094 0.7094 0.3129 0.2263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7333.34628674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77166368
PAW double counting = 8861.24655268 -8873.54869214
entropy T*S EENTRO = 0.06237224
eigenvalues EBANDS = -1202.49271449
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.97945467 eV
energy without entropy = -59.04182691 energy(sigma->0) = -59.00024542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4053101E+00 (-0.8565341E+00)
number of electron 76.0000172 magnetization
augmentation part 11.0508989 magnetization
Broyden mixing:
rms(total) = 0.10076E+01 rms(broyden)= 0.10020E+01
rms(prec ) = 0.15264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7900
2.1665 1.1068 0.7639 0.6635 0.3067 0.3067 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7334.06366786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89947947
PAW double counting = 8959.73653619 -8971.93588027
entropy T*S EENTRO = -0.12882358
eigenvalues EBANDS = -1202.22005886
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.38476481 eV
energy without entropy = -59.25594123 energy(sigma->0) = -59.34182362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.5019274E+00 (-0.1168393E+00)
number of electron 76.0000153 magnetization
augmentation part 11.1399387 magnetization
Broyden mixing:
rms(total) = 0.21556E+00 rms(broyden)= 0.21215E+00
rms(prec ) = 0.27871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8436
2.3726 1.5016 0.9981 0.5024 0.5024 0.3276 0.3276 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7334.84745442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89601208
PAW double counting = 8941.29118825 -8953.48321850
entropy T*S EENTRO = -0.04244363
eigenvalues EBANDS = -1201.02457130
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88283742 eV
energy without entropy = -58.84039379 energy(sigma->0) = -58.86868955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1019
total energy-change (2. order) :-0.5595448E-01 (-0.4126212E-01)
number of electron 76.0000145 magnetization
augmentation part 11.2092198 magnetization
Broyden mixing:
rms(total) = 0.40182E+00 rms(broyden)= 0.39880E+00
rms(prec ) = 0.62069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8186
2.4113 1.6121 0.9789 0.5294 0.5294 0.2181 0.3870 0.3870 0.3143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7335.69827274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90954845
PAW double counting = 8963.20174862 -8975.35194283
entropy T*S EENTRO = 0.01355600
eigenvalues EBANDS = -1200.34107950
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93879190 eV
energy without entropy = -58.95234791 energy(sigma->0) = -58.94331057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) : 0.1508296E-01 (-0.1275114E-01)
number of electron 76.0000153 magnetization
augmentation part 11.1627077 magnetization
Broyden mixing:
rms(total) = 0.36070E-01 rms(broyden)= 0.31290E-01
rms(prec ) = 0.46946E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8588
2.4732 1.9560 1.0144 0.7308 0.7308 0.3795 0.3795 0.2183 0.3891 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7335.62423330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90868300
PAW double counting = 8957.42100244 -8969.55623386
entropy T*S EENTRO = -0.05028162
eigenvalues EBANDS = -1200.35029570
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92370894 eV
energy without entropy = -58.87342732 energy(sigma->0) = -58.90694840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1033
total energy-change (2. order) :-0.6652369E-01 (-0.3012720E-01)
number of electron 76.0000142 magnetization
augmentation part 11.2331658 magnetization
Broyden mixing:
rms(total) = 0.53736E+00 rms(broyden)= 0.53630E+00
rms(prec ) = 0.83151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8589
2.4784 2.3505 0.9318 0.7689 0.7689 0.4732 0.4732 0.3456 0.3456 0.2187
0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7335.73500655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88509273
PAW double counting = 8927.82697679 -8939.95147422
entropy T*S EENTRO = 0.03261290
eigenvalues EBANDS = -1200.37608438
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.99023263 eV
energy without entropy = -59.02284553 energy(sigma->0) = -59.00110360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) : 0.6296777E-01 (-0.4522457E-02)
number of electron 76.0000147 magnetization
augmentation part 11.2055259 magnetization
Broyden mixing:
rms(total) = 0.32412E+00 rms(broyden)= 0.32401E+00
rms(prec ) = 0.50175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9095
2.6686 2.3582 0.9923 0.9923 0.9879 0.6269 0.6269 0.4236 0.3582 0.3582
0.2185 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7335.61526420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89994088
PAW double counting = 8913.96678638 -8926.08591797
entropy T*S EENTRO = -0.00944675
eigenvalues EBANDS = -1200.41101329
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92726486 eV
energy without entropy = -58.91781810 energy(sigma->0) = -58.92411594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) : 0.1082009E-02 (-0.1928588E-01)
number of electron 76.0000156 magnetization
augmentation part 11.1470702 magnetization
Broyden mixing:
rms(total) = 0.14440E+00 rms(broyden)= 0.14042E+00
rms(prec ) = 0.21738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
2.9325 2.3095 1.5670 0.8997 0.8997 0.8611 0.5974 0.5974 0.4282 0.3560
0.3560 0.2185 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7335.49893302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89670594
PAW double counting = 8912.34046734 -8924.45013201
entropy T*S EENTRO = -0.07054166
eigenvalues EBANDS = -1200.47139953
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92618285 eV
energy without entropy = -58.85564119 energy(sigma->0) = -58.90266896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.1843570E-01 (-0.3730185E-03)
number of electron 76.0000155 magnetization
augmentation part 11.1538422 magnetization
Broyden mixing:
rms(total) = 0.81015E-01 rms(broyden)= 0.80898E-01
rms(prec ) = 0.12445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9080
2.9200 2.2627 1.6876 0.8799 0.8799 0.8129 0.6042 0.6042 0.2185 0.3594
0.3594 0.4369 0.3033 0.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7335.55309432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88414485
PAW double counting = 8916.84255742 -8928.95554319
entropy T*S EENTRO = -0.06314455
eigenvalues EBANDS = -1200.42718886
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.94461855 eV
energy without entropy = -58.88147401 energy(sigma->0) = -58.92357037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 955
total energy-change (2. order) : 0.5037033E-03 (-0.9614838E-04)
number of electron 76.0000154 magnetization
augmentation part 11.1569047 magnetization
Broyden mixing:
rms(total) = 0.57445E-01 rms(broyden)= 0.57427E-01
rms(prec ) = 0.88307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9864
3.0342 2.3929 2.3929 1.0091 0.8556 0.8556 0.8535 0.6529 0.6529 0.2185
0.3560 0.3560 0.3047 0.4074 0.4531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7335.54486721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88299430
PAW double counting = 8920.12615350 -8932.24205453
entropy T*S EENTRO = -0.06142334
eigenvalues EBANDS = -1200.43256766
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.94411485 eV
energy without entropy = -58.88269151 energy(sigma->0) = -58.92364040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.2680278E-02 (-0.8347927E-04)
number of electron 76.0000155 magnetization
augmentation part 11.1545381 magnetization
Broyden mixing:
rms(total) = 0.80290E-01 rms(broyden)= 0.80274E-01
rms(prec ) = 0.12405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0330
3.6973 2.4579 2.4579 1.0381 0.9146 0.9146 0.8998 0.8998 0.6024 0.6024
0.2185 0.3566 0.3566 0.3045 0.4226 0.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7335.46786928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87773943
PAW double counting = 8925.31283061 -8937.43358081
entropy T*S EENTRO = -0.06480863
eigenvalues EBANDS = -1200.49875655
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.94679513 eV
energy without entropy = -58.88198650 energy(sigma->0) = -58.92519225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.7950041E-03 (-0.7272243E-03)
number of electron 76.0000153 magnetization
augmentation part 11.1653425 magnetization
Broyden mixing:
rms(total) = 0.13139E-01 rms(broyden)= 0.11739E-01
rms(prec ) = 0.17379E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1252
5.3293 2.5937 2.2738 1.5437 0.8936 0.8936 0.9095 0.8685 0.6166 0.6166
0.5536 0.2185 0.3566 0.3566 0.3045 0.4221 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7335.46916483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87506453
PAW double counting = 8926.17924011 -8938.30292212
entropy T*S EENTRO = -0.05472037
eigenvalues EBANDS = -1200.50114754
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.94600012 eV
energy without entropy = -58.89127975 energy(sigma->0) = -58.92776000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.2184687E-02 (-0.3017571E-04)
number of electron 76.0000153 magnetization
augmentation part 11.1672695 magnetization
Broyden mixing:
rms(total) = 0.24688E-01 rms(broyden)= 0.24585E-01
rms(prec ) = 0.37943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
5.4206 2.5225 2.4148 1.5365 0.9661 0.9661 0.9923 0.7589 0.7589 0.6180
0.6180 0.2185 0.3567 0.3567 0.3045 0.4436 0.4307 0.3804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7335.44583470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87240521
PAW double counting = 8926.13682314 -8938.26032603
entropy T*S EENTRO = -0.05322012
eigenvalues EBANDS = -1200.52568241
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.94818481 eV
energy without entropy = -58.89496469 energy(sigma->0) = -58.93044477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.5766795E-04 (-0.1769072E-03)
number of electron 76.0000154 magnetization
augmentation part 11.1615408 magnetization
Broyden mixing:
rms(total) = 0.22235E-01 rms(broyden)= 0.22067E-01
rms(prec ) = 0.34303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
6.1095 2.7524 2.4510 1.7639 1.0228 1.0228 0.9739 0.9739 0.8632 0.8632
0.6122 0.6122 0.2185 0.3567 0.3567 0.3045 0.4509 0.4277 0.3774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7335.43831431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87315279
PAW double counting = 8926.45743299 -8938.58039875
entropy T*S EENTRO = -0.05886015
eigenvalues EBANDS = -1200.52890515
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.94824248 eV
energy without entropy = -58.88938233 energy(sigma->0) = -58.92862243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2101856E-03 (-0.9660097E-04)
number of electron 76.0000153 magnetization
augmentation part 11.1655528 magnetization
Broyden mixing:
rms(total) = 0.10520E-01 rms(broyden)= 0.10383E-01
rms(prec ) = 0.16082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
6.2546 2.8001 2.1404 2.1404 1.6110 0.9378 0.9378 1.0421 0.8503 0.8294
0.8294 0.6119 0.6119 0.2185 0.3567 0.3567 0.3045 0.4605 0.4288 0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7335.44460008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87231997
PAW double counting = 8926.81282560 -8938.93645065
entropy T*S EENTRO = -0.05513243
eigenvalues EBANDS = -1200.52506516
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.94845266 eV
energy without entropy = -58.89332023 energy(sigma->0) = -58.93007519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1818550E-03 (-0.1432300E-05)
number of electron 76.0000153 magnetization
augmentation part 11.1658258 magnetization
Broyden mixing:
rms(total) = 0.12390E-01 rms(broyden)= 0.12381E-01
rms(prec ) = 0.19204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
7.0515 3.5290 2.4985 2.3319 1.6623 0.9587 0.9587 0.9587 0.9587 0.8599
0.8599 0.7359 0.6113 0.6113 0.2185 0.3567 0.3567 0.3045 0.4592 0.4287
0.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7335.43760544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87177705
PAW double counting = 8925.97872087 -8938.10172337
entropy T*S EENTRO = -0.05480765
eigenvalues EBANDS = -1200.53264608
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.94863452 eV
energy without entropy = -58.89382687 energy(sigma->0) = -58.93036530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.2667811E-04 (-0.3297504E-04)
number of electron 76.0000153 magnetization
augmentation part 11.1634769 magnetization
Broyden mixing:
rms(total) = 0.66955E-02 rms(broyden)= 0.65857E-02
rms(prec ) = 0.10208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
7.1091 3.4562 2.3768 2.3768 1.5817 1.1817 1.1817 0.9519 0.9519 0.9267
0.7848 0.7848 0.6109 0.6109 0.2185 0.3567 0.3567 0.3045 0.5099 0.4608
0.4283 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7335.43220539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87192140
PAW double counting = 8925.69494321 -8937.81721519
entropy T*S EENTRO = -0.05698265
eigenvalues EBANDS = -1200.53677268
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.94866120 eV
energy without entropy = -58.89167855 energy(sigma->0) = -58.92966698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.6603756E-04 (-0.5790670E-06)
number of electron 76.0000153 magnetization
augmentation part 11.1635248 magnetization
Broyden mixing:
rms(total) = 0.61047E-02 rms(broyden)= 0.61005E-02
rms(prec ) = 0.94387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2949
7.3430 3.6873 2.5298 2.3626 1.6078 1.6078 1.1364 0.9114 0.9114 0.9705
0.9705 0.7359 0.7359 0.6098 0.6098 0.2185 0.3567 0.3567 0.3045 0.5484
0.4286 0.4627 0.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7335.43474438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87193567
PAW double counting = 8925.68919476 -8937.81158588
entropy T*S EENTRO = -0.05688836
eigenvalues EBANDS = -1200.53428914
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.94872723 eV
energy without entropy = -58.89183887 energy(sigma->0) = -58.92976445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 470
total energy-change (2. order) : 0.7562452E-05 (-0.1162527E-05)
number of electron 76.0000153 magnetization
augmentation part 11.1635248 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1721.59514631
-Hartree energ DENC = -7335.43802854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87202218
PAW double counting = 8925.79009287 -8937.91263223
entropy T*S EENTRO = -0.05650051
eigenvalues EBANDS = -1200.53132353
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.94871967 eV
energy without entropy = -58.89221916 energy(sigma->0) = -58.92988617
--------------------------------------------------------------------------------------------------------
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 -96.8241 2 -95.6921 3 -77.5548 4 -86.7139 5 -86.7133
6 -86.6769 7 -85.3364 8 -85.2103 9 -88.5255 10 -84.9227
11 -85.5151 12 -84.1364
E-fermi : -7.6539 XC(G=0): -2.2103 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.2517 2.00000
2 -31.3711 2.00000
3 -30.7056 2.00000
4 -30.6881 2.00000
5 -30.1030 2.00000
6 -29.3778 2.00000
7 -29.1747 2.00000
8 -28.8121 2.00000
9 -26.5789 2.00000
10 -21.4272 2.00000
11 -15.4741 2.00000
12 -14.8240 2.00000
13 -13.9297 2.00000
14 -13.3951 2.00000
15 -13.3251 2.00000
16 -12.8855 2.00000
17 -12.8337 2.00000
18 -12.0770 2.00000
19 -11.7635 2.00000
20 -11.6851 2.00000
21 -11.5443 2.00000
22 -11.5326 2.00000
23 -11.2291 2.00000
24 -11.0313 2.00000
25 -10.8975 2.00000
26 -10.6557 2.00000
27 -10.5188 2.00000
28 -10.3368 2.00000
29 -10.1115 2.00000
30 -9.9805 2.00000
31 -9.8123 2.00000
32 -9.1715 2.00000
33 -9.0696 2.00000
34 -8.7542 2.00000
35 -8.5957 2.00000
36 -7.8111 1.97292
37 -7.7678 1.81197
38 -7.7640 1.79317
39 -7.5767 0.39777
40 -1.9701 0.00000
41 -1.0942 0.00000
42 0.4240 0.00000
43 0.8843 0.00000
44 0.9473 0.00000
45 1.2054 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.2528 2.00000
2 -31.3726 2.00000
3 -30.7070 2.00000
4 -30.6892 2.00000
5 -30.1042 2.00000
6 -29.3795 2.00000
7 -29.1758 2.00000
8 -28.8135 2.00000
9 -26.5804 2.00000
10 -21.4275 2.00000
11 -15.4751 2.00000
12 -14.8248 2.00000
13 -13.9304 2.00000
14 -13.3964 2.00000
15 -13.3258 2.00000
16 -12.8861 2.00000
17 -12.8350 2.00000
18 -12.0780 2.00000
19 -11.7647 2.00000
20 -11.6862 2.00000
21 -11.5458 2.00000
22 -11.5340 2.00000
23 -11.2304 2.00000
24 -11.0329 2.00000
25 -10.8987 2.00000
26 -10.6569 2.00000
27 -10.5203 2.00000
28 -10.3381 2.00000
29 -10.1127 2.00000
30 -9.9818 2.00000
31 -9.8135 2.00000
32 -9.1730 2.00000
33 -9.0713 2.00000
34 -8.7557 2.00000
35 -8.5975 2.00000
36 -7.8132 1.97827
37 -7.7694 1.81946
38 -7.7657 1.80149
39 -7.5787 0.41113
40 -1.9840 0.00000
41 -1.0566 0.00000
42 0.4504 0.00000
43 0.7553 0.00000
44 1.0280 0.00000
45 1.1635 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.2529 2.00000
2 -31.3723 2.00000
3 -30.7070 2.00000
4 -30.6896 2.00000
5 -30.1043 2.00000
6 -29.3794 2.00000
7 -29.1760 2.00000
8 -28.8133 2.00000
9 -26.5804 2.00000
10 -21.4275 2.00000
11 -15.4750 2.00000
12 -14.8252 2.00000
13 -13.9306 2.00000
14 -13.3957 2.00000
15 -13.3257 2.00000
16 -12.8869 2.00000
17 -12.8351 2.00000
18 -12.0781 2.00000
19 -11.7620 2.00000
20 -11.6888 2.00000
21 -11.5461 2.00000
22 -11.5328 2.00000
23 -11.2290 2.00000
24 -11.0330 2.00000
25 -10.8991 2.00000
26 -10.6572 2.00000
27 -10.5205 2.00000
28 -10.3388 2.00000
29 -10.1121 2.00000
30 -9.9827 2.00000
31 -9.8146 2.00000
32 -9.1729 2.00000
33 -9.0709 2.00000
34 -8.7558 2.00000
35 -8.5976 2.00000
36 -7.8128 1.97740
37 -7.7694 1.81933
38 -7.7655 1.80069
39 -7.5785 0.40985
40 -1.9699 0.00000
41 -0.9894 0.00000
42 0.0300 0.00000
43 0.9860 0.00000
44 1.0533 0.00000
45 1.2923 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.2529 2.00000
2 -31.3724 2.00000
3 -30.7072 2.00000
4 -30.6892 2.00000
5 -30.1045 2.00000
6 -29.3791 2.00000
7 -29.1757 2.00000
8 -28.8138 2.00000
9 -26.5804 2.00000
10 -21.4275 2.00000
11 -15.4751 2.00000
12 -14.8248 2.00000
13 -13.9305 2.00000
14 -13.3965 2.00000
15 -13.3257 2.00000
16 -12.8865 2.00000
17 -12.8351 2.00000
18 -12.0781 2.00000
19 -11.7646 2.00000
20 -11.6864 2.00000
21 -11.5456 2.00000
22 -11.5340 2.00000
23 -11.2304 2.00000
24 -11.0331 2.00000
25 -10.8985 2.00000
26 -10.6567 2.00000
27 -10.5207 2.00000
28 -10.3381 2.00000
29 -10.1127 2.00000
30 -9.9820 2.00000
31 -9.8135 2.00000
32 -9.1732 2.00000
33 -9.0712 2.00000
34 -8.7556 2.00000
35 -8.5972 2.00000
36 -7.8134 1.97882
37 -7.7694 1.81926
38 -7.7656 1.80093
39 -7.5785 0.40922
40 -1.9717 0.00000
41 -1.0583 0.00000
42 0.4032 0.00000
43 0.6016 0.00000
44 1.0924 0.00000
45 1.3125 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.2529 2.00000
2 -31.3722 2.00000
3 -30.7069 2.00000
4 -30.6895 2.00000
5 -30.1041 2.00000
6 -29.3792 2.00000
7 -29.1759 2.00000
8 -28.8134 2.00000
9 -26.5803 2.00000
10 -21.4275 2.00000
11 -15.4749 2.00000
12 -14.8251 2.00000
13 -13.9305 2.00000
14 -13.3958 2.00000
15 -13.3255 2.00000
16 -12.8867 2.00000
17 -12.8351 2.00000
18 -12.0781 2.00000
19 -11.7619 2.00000
20 -11.6889 2.00000
21 -11.5458 2.00000
22 -11.5328 2.00000
23 -11.2290 2.00000
24 -11.0330 2.00000
25 -10.8989 2.00000
26 -10.6574 2.00000
27 -10.5205 2.00000
28 -10.3384 2.00000
29 -10.1118 2.00000
30 -9.9826 2.00000
31 -9.8147 2.00000
32 -9.1731 2.00000
33 -9.0706 2.00000
34 -8.7558 2.00000
35 -8.5977 2.00000
36 -7.8126 1.97673
37 -7.7695 1.81971
38 -7.7654 1.80006
39 -7.5787 0.41102
40 -1.9803 0.00000
41 -0.9565 0.00000
42 0.0964 0.00000
43 0.9483 0.00000
44 1.0618 0.00000
45 1.2521 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.2528 2.00000
2 -31.3724 2.00000
3 -30.7067 2.00000
4 -30.6895 2.00000
5 -30.1042 2.00000
6 -29.3792 2.00000
7 -29.1756 2.00000
8 -28.8136 2.00000
9 -26.5803 2.00000
10 -21.4275 2.00000
11 -15.4751 2.00000
12 -14.8251 2.00000
13 -13.9305 2.00000
14 -13.3958 2.00000
15 -13.3256 2.00000
16 -12.8866 2.00000
17 -12.8350 2.00000
18 -12.0780 2.00000
19 -11.7619 2.00000
20 -11.6892 2.00000
21 -11.5460 2.00000
22 -11.5329 2.00000
23 -11.2288 2.00000
24 -11.0329 2.00000
25 -10.8988 2.00000
26 -10.6570 2.00000
27 -10.5204 2.00000
28 -10.3386 2.00000
29 -10.1119 2.00000
30 -9.9830 2.00000
31 -9.8148 2.00000
32 -9.1730 2.00000
33 -9.0711 2.00000
34 -8.7554 2.00000
35 -8.5977 2.00000
36 -7.8130 1.97778
37 -7.7692 1.81859
38 -7.7653 1.79992
39 -7.5783 0.40846
40 -1.9692 0.00000
41 -0.9575 0.00000
42 0.0931 0.00000
43 0.6519 0.00000
44 1.1682 0.00000
45 1.2682 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.2528 2.00000
2 -31.3725 2.00000
3 -30.7068 2.00000
4 -30.6893 2.00000
5 -30.1042 2.00000
6 -29.3795 2.00000
7 -29.1756 2.00000
8 -28.8135 2.00000
9 -26.5803 2.00000
10 -21.4275 2.00000
11 -15.4749 2.00000
12 -14.8247 2.00000
13 -13.9304 2.00000
14 -13.3964 2.00000
15 -13.3259 2.00000
16 -12.8864 2.00000
17 -12.8350 2.00000
18 -12.0779 2.00000
19 -11.7646 2.00000
20 -11.6862 2.00000
21 -11.5455 2.00000
22 -11.5339 2.00000
23 -11.2304 2.00000
24 -11.0328 2.00000
25 -10.8985 2.00000
26 -10.6570 2.00000
27 -10.5204 2.00000
28 -10.3380 2.00000
29 -10.1128 2.00000
30 -9.9819 2.00000
31 -9.8134 2.00000
32 -9.1729 2.00000
33 -9.0717 2.00000
34 -8.7556 2.00000
35 -8.5973 2.00000
36 -7.8128 1.97742
37 -7.7693 1.81881
38 -7.7657 1.80171
39 -7.5782 0.40734
40 -1.9824 0.00000
41 -1.0240 0.00000
42 0.4535 0.00000
43 0.6648 0.00000
44 0.9787 0.00000
45 1.2810 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.2519 2.00000
2 -31.3713 2.00000
3 -30.7058 2.00000
4 -30.6884 2.00000
5 -30.1034 2.00000
6 -29.3780 2.00000
7 -29.1748 2.00000
8 -28.8123 2.00000
9 -26.5792 2.00000
10 -21.4272 2.00000
11 -15.4743 2.00000
12 -14.8244 2.00000
13 -13.9298 2.00000
14 -13.3950 2.00000
15 -13.3252 2.00000
16 -12.8859 2.00000
17 -12.8341 2.00000
18 -12.0772 2.00000
19 -11.7610 2.00000
20 -11.6883 2.00000
21 -11.5448 2.00000
22 -11.5321 2.00000
23 -11.2282 2.00000
24 -11.0318 2.00000
25 -10.8978 2.00000
26 -10.6560 2.00000
27 -10.5190 2.00000
28 -10.3372 2.00000
29 -10.1110 2.00000
30 -9.9819 2.00000
31 -9.8136 2.00000
32 -9.1720 2.00000
33 -9.0696 2.00000
34 -8.7543 2.00000
35 -8.5969 2.00000
36 -7.8111 1.97274
37 -7.7681 1.81349
38 -7.7642 1.79416
39 -7.5771 0.40037
40 -1.9770 0.00000
41 -0.9272 0.00000
42 0.1490 0.00000
43 0.7363 0.00000
44 1.1435 0.00000
45 1.2847 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
19.979 27.884 -0.000 0.000 -0.001 -0.001 0.001 -0.002
27.884 38.923 -0.001 0.000 -0.002 -0.001 0.001 -0.003
-0.000 -0.001 4.397 -0.000 0.002 8.206 -0.000 0.003
0.000 0.000 -0.000 4.400 0.000 -0.000 8.211 0.000
-0.001 -0.002 0.002 0.000 4.400 0.003 0.000 8.211
-0.001 -0.001 8.206 -0.000 0.003 15.324 -0.000 0.005
0.001 0.001 -0.000 8.211 0.000 -0.000 15.333 0.000
-0.002 -0.003 0.003 0.000 8.211 0.005 0.000 15.333
total augmentation occupancy for first ion, spin component: 1
12.994 -7.055 1.396 0.054 -0.506 -0.593 -0.023 0.218
-7.055 4.061 -0.929 -0.039 0.351 0.378 0.016 -0.143
1.396 -0.929 4.708 -0.044 0.663 -1.479 0.022 -0.292
0.054 -0.039 -0.044 6.658 0.023 0.022 -2.299 -0.011
-0.506 0.351 0.663 0.023 6.509 -0.293 -0.011 -2.230
-0.593 0.378 -1.479 0.022 -0.293 0.491 -0.010 0.124
-0.023 0.016 0.022 -2.299 -0.011 -0.010 0.831 0.005
0.218 -0.143 -0.292 -0.011 -2.230 0.124 0.005 0.800
------------------------ 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 854.44120 2335.42074 -1468.27168 -170.12120 202.73685 -223.35935
Hartree 2558.93971 4175.39830 601.26361 -178.05394 168.36552 -161.99289
E(xc) -407.06322 -407.65374 -408.27647 0.22027 0.11960 -0.27700
Local -4470.90258 -7628.41297 -226.14046 354.48035 -374.62482 383.07270
n-local -301.86365 -312.46175 -303.16904 -1.26497 -0.56760 0.95049
augment 146.99117 155.19428 150.91752 -0.28697 0.72395 -0.10866
Kinetic 1589.41473 1651.66265 1623.28933 -4.90522 3.24817 1.65081
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9640010 -10.7738597 -10.3085566 0.0683097 0.0016815 -0.0639080
in kB -15.9640966 -17.2616338 -16.5161357 0.1094443 0.0026941 -0.1023920
external PRESSURE = -16.5806220 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
-----------------------------------------------------------------------------------------------
0.308E+02 -.507E+02 -.103E+02 -.308E+02 0.519E+02 0.103E+02 0.107E-01 -.143E+01 0.531E-01 -.114E-01 0.221E-01 0.975E-03
0.300E+02 0.346E+02 0.841E+01 -.323E+02 -.409E+02 -.765E+01 0.245E+01 0.646E+01 -.987E+00 0.579E-02 -.259E-01 -.498E-02
0.574E+02 -.168E+02 -.473E+02 -.762E+02 -.164E+00 0.520E+02 0.188E+02 0.169E+02 -.466E+01 -.798E-03 -.148E-01 -.595E-02
0.732E+01 -.217E+03 0.352E+03 -.680E+00 0.239E+03 -.399E+03 -.665E+01 -.219E+02 0.465E+02 -.426E-02 0.275E-01 -.137E-01
-.135E+03 -.235E+03 -.308E+03 0.161E+03 0.262E+03 0.345E+03 -.258E+02 -.263E+02 -.370E+02 0.208E-02 0.301E-01 0.114E-01
0.390E+03 -.113E+03 -.975E+02 -.442E+03 0.108E+03 0.109E+03 0.515E+02 0.517E+01 -.119E+02 -.217E-01 0.125E-01 0.307E-02
0.358E+03 0.923E+01 -.220E+03 -.392E+03 0.834E+01 0.241E+03 0.330E+02 -.175E+02 -.210E+02 -.275E-01 -.252E-01 0.516E-02
-.558E+02 0.276E+03 -.336E+03 0.720E+02 -.306E+03 0.373E+03 -.161E+02 0.306E+02 -.358E+02 0.249E-01 -.208E-01 -.772E-02
-.480E+03 -.142E+03 0.215E+02 0.531E+03 0.149E+03 -.286E+02 -.512E+02 -.725E+01 0.717E+01 0.767E-01 -.387E-02 -.140E-01
0.282E+03 0.215E+03 0.298E+03 -.311E+03 -.236E+03 -.330E+03 0.288E+02 0.206E+02 0.315E+02 0.621E-03 -.151E-01 -.505E-02
-.202E+03 0.876E+02 0.345E+03 0.236E+03 -.876E+02 -.371E+03 -.340E+02 0.155E-01 0.257E+02 0.495E-01 -.573E-01 0.521E-03
-.284E+03 0.146E+03 -.464E+01 0.285E+03 -.147E+03 0.462E+01 -.111E+01 0.638E+00 0.996E-02 0.716E-02 -.102E-01 -.283E-02
-----------------------------------------------------------------------------------------------
0.640E-01 -.602E+01 0.470E+00 -.227E-12 0.114E-12 -.163E-12 -.152E+00 0.609E+01 -.423E+00 0.101E+00 -.809E-01 -.332E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.99034 7.55128 5.41389 0.052471 -0.145533 -0.010752
3.16713 3.98020 5.10020 0.116106 0.083250 -0.232849
3.83641 5.92744 5.30875 0.036288 -0.083226 0.020337
3.19608 8.20623 3.99714 -0.012750 0.093611 -0.127469
3.77275 8.33207 6.53232 0.040926 0.091921 0.124545
1.46773 7.41161 5.76195 -0.014214 0.046760 -0.010688
1.98046 4.78892 5.88115 -0.373123 0.082721 0.124158
3.66831 3.01838 6.25045 0.130381 -0.137610 0.208622
5.15714 6.22900 5.13272 0.069072 0.099507 0.075007
2.19535 3.28701 4.03083 0.027504 -0.088469 -0.019620
4.48550 4.02796 4.10604 -0.074403 -0.007425 -0.137683
6.32685 2.96740 4.95729 0.001742 -0.035507 -0.013608
-----------------------------------------------------------------------------------
total drift: 0.013402 -0.009616 0.013885
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.9487196719 eV
energy without entropy= -58.8922191637 energy(sigma->0) = -58.92988617
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.629 0.949 0.503 2.082
2 0.595 0.904 0.514 2.013
3 1.055 1.885 0.027 2.967
4 1.477 3.744 0.006 5.228
5 1.477 3.745 0.006 5.228
6 1.478 3.744 0.007 5.228
7 1.476 3.744 0.005 5.226
8 1.474 3.754 0.006 5.234
9 1.499 3.625 0.014 5.138
10 1.474 3.751 0.006 5.230
11 1.483 3.708 0.005 5.197
12 1.500 3.527 0.000 5.028
--------------------------------------------------
tot 15.62 37.08 1.10 53.80
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. 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): 201.012
User time (sec): 199.904
System time (sec): 1.108
Elapsed time (sec): 201.106
Maximum memory used (kb): 918596.
Average memory used (kb): N/A
Minor page faults: 183380
Major page faults: 0
Voluntary context switches: 3078