./iterations/neb0_image04_iter46_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 01:30:38
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 0.301 0.759 0.539- 6 1.58 5 1.58 4 1.58 3 1.82
2 0.317 0.390 0.515- 8 1.58 10 1.61 7 1.64 11 1.73 3 2.14
3 0.379 0.595 0.527- 9 1.38 1 1.82 2 2.14
4 0.319 0.832 0.400- 1 1.58
5 0.386 0.833 0.651- 1 1.58
6 0.151 0.739 0.580- 1 1.58
7 0.197 0.464 0.599- 2 1.64
8 0.371 0.285 0.620- 2 1.58
9 0.510 0.628 0.497- 3 1.38
10 0.230 0.328 0.394- 2 1.61
11 0.460 0.404 0.420- 2 1.73
12 0.602 0.315 0.506-
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)
0.301419850 0.759333980 0.539063980
0.316788440 0.390340970 0.515192260
0.379376050 0.594861550 0.527122280
0.319110560 0.832126850 0.399632370
0.386066640 0.832828810 0.650782600
0.150517180 0.739124230 0.579876810
0.196852710 0.463853100 0.598607060
0.371064490 0.284609770 0.619849370
0.510417830 0.627613510 0.497220180
0.229938520 0.328381100 0.394109720
0.460383210 0.404216120 0.419956140
0.602468260 0.315461820 0.505857970
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)
0.30141985 0.75933398 0.53906398
0.31678844 0.39034097 0.51519226
0.37937605 0.59486155 0.52712228
0.31911056 0.83212685 0.39963237
0.38606664 0.83282881 0.65078260
0.15051718 0.73912423 0.57987681
0.19685271 0.46385310 0.59860706
0.37106449 0.28460977 0.61984937
0.51041783 0.62761351 0.49722018
0.22993852 0.32838110 0.39410972
0.46038321 0.40421612 0.41995614
0.60246826 0.31546182 0.50585797
position of ions in cartesian coordinates (Angst):
3.01419850 7.59333980 5.39063980
3.16788440 3.90340970 5.15192260
3.79376050 5.94861550 5.27122280
3.19110560 8.32126850 3.99632370
3.86066640 8.32828810 6.50782600
1.50517180 7.39124230 5.79876810
1.96852710 4.63853100 5.98607060
3.71064490 2.84609770 6.19849370
5.10417830 6.27613510 4.97220180
2.29938520 3.28381100 3.94109720
4.60383210 4.04216120 4.19956140
6.02468260 3.15461820 5.05857970
--------------------------------------------------------------------------------------------------------
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 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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 2269
Maximum index for augmentation-charges 4064 (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) : 0.7903881E+03 (-0.2589592E+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 = 1780.81069921
-Hartree energ DENC = -7287.52506523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98155642
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00490645
eigenvalues EBANDS = -450.69781814
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.38814736 eV
energy without entropy = 790.38324090 energy(sigma->0) = 790.38651187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6877838E+03 (-0.6692400E+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 = 1780.81069921
-Hartree energ DENC = -7287.52506523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98155642
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00607097
eigenvalues EBANDS = -1138.48275295
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.60437707 eV
energy without entropy = 102.59830610 energy(sigma->0) = 102.60235341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1626410E+03 (-0.1618119E+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 = 1780.81069921
-Hartree energ DENC = -7287.52506523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98155642
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00479879
eigenvalues EBANDS = -1301.12249516
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.03663733 eV
energy without entropy = -60.04143611 energy(sigma->0) = -60.03823692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4806773E+01 (-0.4789316E+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 = 1780.81069921
-Hartree energ DENC = -7287.52506523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98155642
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01185206
eigenvalues EBANDS = -1305.93632134
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.84341023 eV
energy without entropy = -64.85526230 energy(sigma->0) = -64.84736092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.7955374E-01 (-0.7935973E-01)
number of electron 76.0000295 magnetization
augmentation part 12.1021736 magnetization
Broyden mixing:
rms(total) = 0.20447E+01 rms(broyden)= 0.20404E+01
rms(prec ) = 0.26008E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7287.52506523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98155642
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01176928
eigenvalues EBANDS = -1306.01579231
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.92296398 eV
energy without entropy = -64.93473326 energy(sigma->0) = -64.92688707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.6771977E+00 (-0.1346290E+02)
number of electron 76.0000270 magnetization
augmentation part 10.9440351 magnetization
Broyden mixing:
rms(total) = 0.20538E+01 rms(broyden)= 0.20453E+01
rms(prec ) = 0.26064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4996
0.4996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7390.40568832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96713045
PAW double counting = 6450.37358671 -6465.37255060
entropy T*S EENTRO = 0.02336694
eigenvalues EBANDS = -1207.72920983
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.60016167 eV
energy without entropy = -65.62352860 energy(sigma->0) = -65.60795065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.6416574E+01 (-0.1418635E+01)
number of electron 76.0000259 magnetization
augmentation part 11.0625304 magnetization
Broyden mixing:
rms(total) = 0.11101E+01 rms(broyden)= 0.11092E+01
rms(prec ) = 0.13637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7781
0.7781 0.7781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7384.93542297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60574369
PAW double counting = 6912.69445386 -6926.55693465
entropy T*S EENTRO = 0.01269396
eigenvalues EBANDS = -1207.54732479
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.18358791 eV
energy without entropy = -59.19628187 energy(sigma->0) = -59.18781923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1477806E+01 (-0.3593547E+01)
number of electron 76.0000277 magnetization
augmentation part 11.3905594 magnetization
Broyden mixing:
rms(total) = 0.12109E+01 rms(broyden)= 0.12007E+01
rms(prec ) = 0.17397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8322
1.5369 0.4799 0.4799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7384.19302903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63276197
PAW double counting = 7433.62947034 -7446.75926830
entropy T*S EENTRO = 0.01267570
eigenvalues EBANDS = -1210.52720751
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.66139383 eV
energy without entropy = -60.67406953 energy(sigma->0) = -60.66561907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.1789169E+01 (-0.8368977E+00)
number of electron 76.0000268 magnetization
augmentation part 11.0544958 magnetization
Broyden mixing:
rms(total) = 0.77108E+00 rms(broyden)= 0.75972E+00
rms(prec ) = 0.10009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8804
1.7829 0.9201 0.4093 0.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7393.99673993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32142595
PAW double counting = 8131.22565471 -8144.02022956
entropy T*S EENTRO = 0.07197294
eigenvalues EBANDS = -1200.01751232
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87222522 eV
energy without entropy = -58.94419816 energy(sigma->0) = -58.89621620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1412459E+01 (-0.2558226E+01)
number of electron 76.0000274 magnetization
augmentation part 11.3288604 magnetization
Broyden mixing:
rms(total) = 0.11317E+01 rms(broyden)= 0.11235E+01
rms(prec ) = 0.16311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9170
2.0932 1.0249 0.5802 0.4432 0.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7394.12822324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28456138
PAW double counting = 8451.30622135 -8463.66680855
entropy T*S EENTRO = 0.01190926
eigenvalues EBANDS = -1201.63554766
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.28468448 eV
energy without entropy = -60.29659373 energy(sigma->0) = -60.28865423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.1391116E+01 (-0.1277009E+00)
number of electron 76.0000273 magnetization
augmentation part 11.2618919 magnetization
Broyden mixing:
rms(total) = 0.78856E+00 rms(broyden)= 0.78843E+00
rms(prec ) = 0.11469E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8630
2.1456 1.0331 0.6204 0.6204 0.3791 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7397.67636421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57499789
PAW double counting = 8671.63098181 -8683.75959836
entropy T*S EENTRO = 0.05043610
eigenvalues EBANDS = -1197.25722483
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89356861 eV
energy without entropy = -58.94400471 energy(sigma->0) = -58.91038064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1582299E+00 (-0.2589705E+00)
number of electron 76.0000263 magnetization
augmentation part 11.0960510 magnetization
Broyden mixing:
rms(total) = 0.33085E+00 rms(broyden)= 0.31360E+00
rms(prec ) = 0.41799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8993
2.2963 1.0703 1.0703 0.5862 0.5862 0.3427 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.40663078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63613460
PAW double counting = 8702.01251904 -8714.10576311
entropy T*S EENTRO = 0.06817063
eigenvalues EBANDS = -1196.48297213
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.73533875 eV
energy without entropy = -58.80350938 energy(sigma->0) = -58.75806229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.8142688E-01 (-0.1229155E-01)
number of electron 76.0000268 magnetization
augmentation part 11.0867403 magnetization
Broyden mixing:
rms(total) = 0.34513E+00 rms(broyden)= 0.34425E+00
rms(prec ) = 0.49662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8403
2.1352 1.1485 1.1485 0.6117 0.6117 0.3567 0.3567 0.3533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.88778212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62509359
PAW double counting = 8713.67313825 -8725.73114171
entropy T*S EENTRO = 0.04695922
eigenvalues EBANDS = -1196.08623585
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.81676562 eV
energy without entropy = -58.86372484 energy(sigma->0) = -58.83241870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1162795E+00 (-0.2651111E+00)
number of electron 76.0000272 magnetization
augmentation part 11.2516777 magnetization
Broyden mixing:
rms(total) = 0.74833E+00 rms(broyden)= 0.74217E+00
rms(prec ) = 0.10920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8582
1.9961 1.9961 0.9431 0.6531 0.5537 0.5537 0.3385 0.3385 0.3513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.48619415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58671605
PAW double counting = 8661.75700516 -8673.81646456
entropy T*S EENTRO = 0.06356535
eigenvalues EBANDS = -1196.58087598
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93304514 eV
energy without entropy = -58.99661049 energy(sigma->0) = -58.95423359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) : 0.1800312E+00 (-0.3538051E-01)
number of electron 76.0000269 magnetization
augmentation part 11.1915754 magnetization
Broyden mixing:
rms(total) = 0.35278E+00 rms(broyden)= 0.35189E+00
rms(prec ) = 0.53345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8723
2.1594 2.1594 1.0410 0.6803 0.6803 0.4781 0.4781 0.3397 0.3397 0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.38526983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62665900
PAW double counting = 8646.52496428 -8658.54863051
entropy T*S EENTRO = 0.05877091
eigenvalues EBANDS = -1196.57271077
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.75301392 eV
energy without entropy = -58.81178483 energy(sigma->0) = -58.77260422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.4237152E-01 (-0.1187358E-02)
number of electron 76.0000269 magnetization
augmentation part 11.2015140 magnetization
Broyden mixing:
rms(total) = 0.42396E+00 rms(broyden)= 0.42395E+00
rms(prec ) = 0.63024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9534
2.3236 2.3236 0.9461 0.9461 0.9411 0.9411 0.5162 0.5162 0.3396 0.3396
0.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.55582587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62238684
PAW double counting = 8642.36526407 -8654.36270181
entropy T*S EENTRO = 0.05870219
eigenvalues EBANDS = -1196.46641384
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79538544 eV
energy without entropy = -58.85408762 energy(sigma->0) = -58.81495283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.2585316E-01 (-0.3436403E-02)
number of electron 76.0000269 magnetization
augmentation part 11.1813124 magnetization
Broyden mixing:
rms(total) = 0.30914E+00 rms(broyden)= 0.30898E+00
rms(prec ) = 0.44149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9497
2.4833 2.4833 1.0145 0.8310 0.8310 0.8530 0.8530 0.5068 0.5068 0.3393
0.3393 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.36835641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62318116
PAW double counting = 8627.84786162 -8639.82620823
entropy T*S EENTRO = 0.04562127
eigenvalues EBANDS = -1196.63483466
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.76953228 eV
energy without entropy = -58.81515354 energy(sigma->0) = -58.78473936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.4533315E-02 (-0.2947982E-02)
number of electron 76.0000270 magnetization
augmentation part 11.1617840 magnetization
Broyden mixing:
rms(total) = 0.18513E+00 rms(broyden)= 0.18470E+00
rms(prec ) = 0.24788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9815
2.5947 2.4171 1.0802 1.0802 1.0628 0.9039 0.9039 0.6446 0.5176 0.5176
0.3391 0.3391 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.20738709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60884085
PAW double counting = 8621.15073340 -8633.12177265
entropy T*S EENTRO = 0.03384531
eigenvalues EBANDS = -1196.78152841
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.77406559 eV
energy without entropy = -58.80791090 energy(sigma->0) = -58.78534736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.1269405E-01 (-0.5238596E-02)
number of electron 76.0000269 magnetization
augmentation part 11.1362517 magnetization
Broyden mixing:
rms(total) = 0.58862E-01 rms(broyden)= 0.55834E-01
rms(prec ) = 0.71349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9689
2.4841 2.4841 1.3055 1.3055 1.0304 0.8916 0.8916 0.6624 0.5150 0.5150
0.3392 0.3392 0.4481 0.3531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.21846069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59731482
PAW double counting = 8621.00490978 -8632.97209686
entropy T*S EENTRO = 0.03276321
eigenvalues EBANDS = -1196.77439288
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78675964 eV
energy without entropy = -58.81952285 energy(sigma->0) = -58.79768071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.1775071E-01 (-0.1594846E-02)
number of electron 76.0000267 magnetization
augmentation part 11.1254046 magnetization
Broyden mixing:
rms(total) = 0.79680E-01 rms(broyden)= 0.78450E-01
rms(prec ) = 0.11509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9705
2.5157 2.1535 1.2175 1.2175 1.1356 0.9467 0.9467 0.8263 0.8263 0.7096
0.5128 0.5128 0.3393 0.3393 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.31948210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58709074
PAW double counting = 8624.40637908 -8636.37277525
entropy T*S EENTRO = 0.04505453
eigenvalues EBANDS = -1196.69398035
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.80451035 eV
energy without entropy = -58.84956489 energy(sigma->0) = -58.81952853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1674138E-02 (-0.1584294E-02)
number of electron 76.0000267 magnetization
augmentation part 11.1392570 magnetization
Broyden mixing:
rms(total) = 0.33233E-01 rms(broyden)= 0.32789E-01
rms(prec ) = 0.47953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9905
2.7199 2.0661 1.5144 1.0276 1.0276 1.0035 1.0035 0.9544 0.9085 0.9085
0.6517 0.5131 0.5131 0.3393 0.3393 0.3570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.43304658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58964502
PAW double counting = 8629.47399195 -8641.44689561
entropy T*S EENTRO = 0.05182306
eigenvalues EBANDS = -1196.58490533
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.80618449 eV
energy without entropy = -58.85800755 energy(sigma->0) = -58.82345885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) :-0.4005991E-02 (-0.1856547E-02)
number of electron 76.0000268 magnetization
augmentation part 11.1230847 magnetization
Broyden mixing:
rms(total) = 0.87956E-01 rms(broyden)= 0.87701E-01
rms(prec ) = 0.13447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0068
2.6110 2.2085 1.7015 1.7015 1.0287 1.0287 1.0053 0.8455 0.8455 0.7626
0.6587 0.6587 0.5118 0.5118 0.3393 0.3393 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.35125407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59038329
PAW double counting = 8628.27125305 -8640.24711013
entropy T*S EENTRO = 0.03977181
eigenvalues EBANDS = -1196.65643742
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.81019048 eV
energy without entropy = -58.84996229 energy(sigma->0) = -58.82344775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1526299E-02 (-0.2484004E-02)
number of electron 76.0000267 magnetization
augmentation part 11.1414718 magnetization
Broyden mixing:
rms(total) = 0.42044E-01 rms(broyden)= 0.41329E-01
rms(prec ) = 0.63061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1076
3.5998 2.4911 2.4911 1.1330 1.1330 1.3905 0.8904 0.8904 0.8456 0.8456
0.7663 0.7663 0.5123 0.5123 0.3393 0.3393 0.6337 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.40723270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58724943
PAW double counting = 8630.39985198 -8642.38385223
entropy T*S EENTRO = 0.05071863
eigenvalues EBANDS = -1196.59860228
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.80866418 eV
energy without entropy = -58.85938281 energy(sigma->0) = -58.82557039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) :-0.2524322E-02 (-0.9316094E-03)
number of electron 76.0000267 magnetization
augmentation part 11.1300947 magnetization
Broyden mixing:
rms(total) = 0.41385E-01 rms(broyden)= 0.41131E-01
rms(prec ) = 0.56676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
4.6302 2.6089 2.5251 1.1437 1.1437 1.4393 0.9897 0.9897 0.9509 0.9509
0.7894 0.7894 0.5122 0.5122 0.3393 0.3393 0.6617 0.6207 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.38770775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58689145
PAW double counting = 8632.70490863 -8644.69001346
entropy T*S EENTRO = 0.04791259
eigenvalues EBANDS = -1196.61638295
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.81118851 eV
energy without entropy = -58.85910109 energy(sigma->0) = -58.82715937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.7097669E-03 (-0.2473571E-03)
number of electron 76.0000267 magnetization
augmentation part 11.1357077 magnetization
Broyden mixing:
rms(total) = 0.13834E-01 rms(broyden)= 0.13624E-01
rms(prec ) = 0.16595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
4.7884 2.4765 2.3799 1.5803 1.1454 1.1454 1.1395 1.1395 0.9322 0.9322
0.8101 0.8101 0.8808 0.5123 0.5123 0.3393 0.3393 0.3571 0.6005 0.6005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.37755111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58598416
PAW double counting = 8633.48658256 -8645.47256578
entropy T*S EENTRO = 0.04839086
eigenvalues EBANDS = -1196.62452242
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.81047874 eV
energy without entropy = -58.85886960 energy(sigma->0) = -58.82660903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 955
total energy-change (2. order) :-0.1034277E-02 (-0.1709709E-03)
number of electron 76.0000267 magnetization
augmentation part 11.1400743 magnetization
Broyden mixing:
rms(total) = 0.26697E-01 rms(broyden)= 0.26455E-01
rms(prec ) = 0.39985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
5.5358 2.6267 1.9739 1.9739 1.1454 1.1454 1.4566 0.9162 0.9162 0.8422
0.8422 0.9620 0.9620 0.5123 0.5123 0.3393 0.3393 0.3571 0.8004 0.6310
0.6310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.32661139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58389130
PAW double counting = 8631.89014290 -8643.87526307
entropy T*S EENTRO = 0.04636724
eigenvalues EBANDS = -1196.67324300
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.81151302 eV
energy without entropy = -58.85788026 energy(sigma->0) = -58.82696876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 865
total energy-change (2. order) :-0.3010585E-04 (-0.2273020E-04)
number of electron 76.0000268 magnetization
augmentation part 11.1386937 magnetization
Broyden mixing:
rms(total) = 0.17575E-01 rms(broyden)= 0.17557E-01
rms(prec ) = 0.24759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
6.2973 2.5672 2.2196 2.2196 1.9563 1.1450 1.1450 1.0933 1.0933 0.9230
0.9230 0.8407 0.8407 0.3393 0.3393 0.5123 0.5123 0.3571 0.7545 0.7545
0.6059 0.6059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.28586642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58261326
PAW double counting = 8630.62243362 -8642.60657668
entropy T*S EENTRO = 0.04462678
eigenvalues EBANDS = -1196.71197668
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.81154312 eV
energy without entropy = -58.85616990 energy(sigma->0) = -58.82641872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.9212503E-04 (-0.1265093E-03)
number of electron 76.0000268 magnetization
augmentation part 11.1345716 magnetization
Broyden mixing:
rms(total) = 0.11404E-01 rms(broyden)= 0.11165E-01
rms(prec ) = 0.17221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3050
6.8413 2.9885 2.3164 1.9768 1.9768 1.1461 1.1461 1.0889 1.0889 0.9388
0.9388 0.8579 0.8579 0.9083 0.9083 0.5123 0.5123 0.3393 0.3393 0.3571
0.7671 0.6034 0.6034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.28536532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58292983
PAW double counting = 8630.91963127 -8642.90300375
entropy T*S EENTRO = 0.04412005
eigenvalues EBANDS = -1196.71315031
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.81163525 eV
energy without entropy = -58.85575529 energy(sigma->0) = -58.82634193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2052163E-03 (-0.1250829E-04)
number of electron 76.0000268 magnetization
augmentation part 11.1357481 magnetization
Broyden mixing:
rms(total) = 0.24578E-02 rms(broyden)= 0.24415E-02
rms(prec ) = 0.37173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3293
7.1578 3.1348 2.1534 2.1534 2.0871 1.1469 1.1469 1.1720 1.1720 1.1893
0.9404 0.9404 1.0280 0.8289 0.8289 0.3393 0.3393 0.5123 0.5123 0.7694
0.7694 0.3571 0.6121 0.6121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.29711818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58300445
PAW double counting = 8631.24430461 -8643.22786855
entropy T*S EENTRO = 0.04507887
eigenvalues EBANDS = -1196.70244465
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.81184046 eV
energy without entropy = -58.85691933 energy(sigma->0) = -58.82686675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 585
total energy-change (2. order) :-0.2926899E-04 (-0.3552523E-06)
number of electron 76.0000268 magnetization
augmentation part 11.1358760 magnetization
Broyden mixing:
rms(total) = 0.16455E-02 rms(broyden)= 0.16425E-02
rms(prec ) = 0.25371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
7.5232 3.5909 2.3130 2.3130 2.0293 2.0293 1.1464 1.1464 0.9431 0.9431
0.9542 0.9542 0.8508 0.8508 0.3393 0.3393 0.5123 0.5123 0.9450 0.9450
0.3571 0.7634 0.7634 0.6138 0.6138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.29653600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58295726
PAW double counting = 8631.27458468 -8643.25809704
entropy T*S EENTRO = 0.04508989
eigenvalues EBANDS = -1196.70307151
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.81186973 eV
energy without entropy = -58.85695962 energy(sigma->0) = -58.82689969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 550
total energy-change (2. order) :-0.1529366E-04 (-0.1113922E-06)
number of electron 76.0000268 magnetization
augmentation part 11.1358563 magnetization
Broyden mixing:
rms(total) = 0.15862E-02 rms(broyden)= 0.15850E-02
rms(prec ) = 0.24258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
7.6974 4.1975 2.5834 2.1670 2.0620 2.0620 1.1464 1.1464 1.1380 1.1380
0.9331 0.9331 0.9869 0.9869 0.8402 0.8402 0.3393 0.3393 0.5123 0.5123
0.8308 0.7876 0.7876 0.3571 0.6114 0.6114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.30029361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58304234
PAW double counting = 8631.28968249 -8643.27330178
entropy T*S EENTRO = 0.04521196
eigenvalues EBANDS = -1196.69942942
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.81188503 eV
energy without entropy = -58.85709699 energy(sigma->0) = -58.82695568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.6453378E-05 (-0.9626213E-06)
number of electron 76.0000268 magnetization
augmentation part 11.1358563 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1780.81069921
-Hartree energ DENC = -7398.30371206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58312638
PAW double counting = 8631.33966708 -8643.32338979
entropy T*S EENTRO = 0.04540398
eigenvalues EBANDS = -1196.69619007
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.81189148 eV
energy without entropy = -58.85729546 energy(sigma->0) = -58.82702614
--------------------------------------------------------------------------------------------------------
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 -96.6452 2 -96.0992 3 -76.9877 4 -86.5365 5 -86.4862
6 -86.5504 7 -85.2548 8 -85.3434 9 -87.9349 10 -85.2704
11 -86.4367 12 -84.0950
E-fermi : -7.3005 XC(G=0): -2.2025 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.5890 2.00000
2 -31.1371 2.00000
3 -30.5284 2.00000
4 -30.4640 2.00000
5 -30.3856 2.00000
6 -29.6717 2.00000
7 -29.3078 2.00000
8 -29.0510 2.00000
9 -26.5433 2.00000
10 -20.9712 2.00000
11 -15.1149 2.00000
12 -14.5437 2.00000
13 -13.7036 2.00000
14 -13.3167 2.00000
15 -12.9689 2.00000
16 -12.7010 2.00000
17 -12.5428 2.00000
18 -12.3809 2.00000
19 -11.9701 2.00000
20 -11.4996 2.00000
21 -11.4216 2.00000
22 -11.3588 2.00000
23 -11.3406 2.00000
24 -11.1971 2.00000
25 -10.8034 2.00000
26 -10.7920 2.00000
27 -10.4987 2.00000
28 -10.3639 2.00000
29 -10.2781 2.00000
30 -10.1648 2.00000
31 -9.8807 2.00000
32 -9.5478 2.00000
33 -9.2585 2.00000
34 -9.0604 2.00000
35 -8.5297 2.00000
36 -7.5072 2.05651
37 -7.4796 2.02127
38 -7.4360 1.90337
39 -7.1353 0.00716
40 -1.8114 0.00000
41 -1.1760 0.00000
42 0.0226 0.00000
43 0.7826 0.00000
44 0.9866 0.00000
45 1.2382 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.5903 2.00000
2 -31.1385 2.00000
3 -30.5295 2.00000
4 -30.4654 2.00000
5 -30.3869 2.00000
6 -29.6728 2.00000
7 -29.3091 2.00000
8 -29.0525 2.00000
9 -26.5447 2.00000
10 -20.9715 2.00000
11 -15.1157 2.00000
12 -14.5444 2.00000
13 -13.7042 2.00000
14 -13.3178 2.00000
15 -12.9702 2.00000
16 -12.7021 2.00000
17 -12.5443 2.00000
18 -12.3818 2.00000
19 -11.9713 2.00000
20 -11.5008 2.00000
21 -11.4227 2.00000
22 -11.3602 2.00000
23 -11.3419 2.00000
24 -11.1983 2.00000
25 -10.8047 2.00000
26 -10.7934 2.00000
27 -10.5001 2.00000
28 -10.3653 2.00000
29 -10.2794 2.00000
30 -10.1662 2.00000
31 -9.8823 2.00000
32 -9.5495 2.00000
33 -9.2598 2.00000
34 -9.0619 2.00000
35 -8.5312 2.00000
36 -7.5089 2.05793
37 -7.4815 2.02449
38 -7.4382 1.91133
39 -7.1371 0.01134
40 -1.8252 0.00000
41 -1.1455 0.00000
42 0.0302 0.00000
43 0.7853 0.00000
44 1.0273 0.00000
45 1.0777 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.5903 2.00000
2 -31.1382 2.00000
3 -30.5298 2.00000
4 -30.4655 2.00000
5 -30.3868 2.00000
6 -29.6729 2.00000
7 -29.3092 2.00000
8 -29.0526 2.00000
9 -26.5446 2.00000
10 -20.9714 2.00000
11 -15.1159 2.00000
12 -14.5446 2.00000
13 -13.7040 2.00000
14 -13.3175 2.00000
15 -12.9694 2.00000
16 -12.7029 2.00000
17 -12.5449 2.00000
18 -12.3818 2.00000
19 -11.9716 2.00000
20 -11.5025 2.00000
21 -11.4167 2.00000
22 -11.3611 2.00000
23 -11.3421 2.00000
24 -11.1985 2.00000
25 -10.8052 2.00000
26 -10.7941 2.00000
27 -10.5008 2.00000
28 -10.3656 2.00000
29 -10.2787 2.00000
30 -10.1665 2.00000
31 -9.8835 2.00000
32 -9.5494 2.00000
33 -9.2593 2.00000
34 -9.0617 2.00000
35 -8.5318 2.00000
36 -7.5087 2.05770
37 -7.4815 2.02443
38 -7.4378 1.90994
39 -7.1375 0.01244
40 -1.8090 0.00000
41 -1.0432 0.00000
42 -0.3168 0.00000
43 0.9051 0.00000
44 1.1102 0.00000
45 1.2547 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.5903 2.00000
2 -31.1382 2.00000
3 -30.5297 2.00000
4 -30.4657 2.00000
5 -30.3870 2.00000
6 -29.6730 2.00000
7 -29.3090 2.00000
8 -29.0524 2.00000
9 -26.5447 2.00000
10 -20.9714 2.00000
11 -15.1157 2.00000
12 -14.5445 2.00000
13 -13.7042 2.00000
14 -13.3177 2.00000
15 -12.9704 2.00000
16 -12.7023 2.00000
17 -12.5442 2.00000
18 -12.3819 2.00000
19 -11.9717 2.00000
20 -11.5008 2.00000
21 -11.4226 2.00000
22 -11.3601 2.00000
23 -11.3415 2.00000
24 -11.1980 2.00000
25 -10.8048 2.00000
26 -10.7934 2.00000
27 -10.4999 2.00000
28 -10.3657 2.00000
29 -10.2794 2.00000
30 -10.1667 2.00000
31 -9.8821 2.00000
32 -9.5494 2.00000
33 -9.2599 2.00000
34 -9.0618 2.00000
35 -8.5309 2.00000
36 -7.5089 2.05793
37 -7.4814 2.02435
38 -7.4381 1.91111
39 -7.1366 0.01031
40 -1.8136 0.00000
41 -1.1469 0.00000
42 0.0338 0.00000
43 0.5586 0.00000
44 1.0265 0.00000
45 1.3303 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.5903 2.00000
2 -31.1380 2.00000
3 -30.5298 2.00000
4 -30.4655 2.00000
5 -30.3868 2.00000
6 -29.6728 2.00000
7 -29.3090 2.00000
8 -29.0526 2.00000
9 -26.5445 2.00000
10 -20.9714 2.00000
11 -15.1158 2.00000
12 -14.5446 2.00000
13 -13.7042 2.00000
14 -13.3173 2.00000
15 -12.9695 2.00000
16 -12.7027 2.00000
17 -12.5450 2.00000
18 -12.3817 2.00000
19 -11.9714 2.00000
20 -11.5028 2.00000
21 -11.4169 2.00000
22 -11.3608 2.00000
23 -11.3419 2.00000
24 -11.1982 2.00000
25 -10.8050 2.00000
26 -10.7942 2.00000
27 -10.5004 2.00000
28 -10.3658 2.00000
29 -10.2788 2.00000
30 -10.1667 2.00000
31 -9.8834 2.00000
32 -9.5493 2.00000
33 -9.2587 2.00000
34 -9.0618 2.00000
35 -8.5318 2.00000
36 -7.5083 2.05743
37 -7.4813 2.02419
38 -7.4373 1.90813
39 -7.1381 0.01383
40 -1.8191 0.00000
41 -1.0163 0.00000
42 -0.2828 0.00000
43 0.9712 0.00000
44 1.1374 0.00000
45 1.1841 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.5902 2.00000
2 -31.1383 2.00000
3 -30.5298 2.00000
4 -30.4652 2.00000
5 -30.3868 2.00000
6 -29.6730 2.00000
7 -29.3087 2.00000
8 -29.0526 2.00000
9 -26.5446 2.00000
10 -20.9714 2.00000
11 -15.1159 2.00000
12 -14.5446 2.00000
13 -13.7041 2.00000
14 -13.3173 2.00000
15 -12.9698 2.00000
16 -12.7025 2.00000
17 -12.5447 2.00000
18 -12.3816 2.00000
19 -11.9715 2.00000
20 -11.5026 2.00000
21 -11.4169 2.00000
22 -11.3611 2.00000
23 -11.3420 2.00000
24 -11.1985 2.00000
25 -10.8050 2.00000
26 -10.7940 2.00000
27 -10.5008 2.00000
28 -10.3656 2.00000
29 -10.2789 2.00000
30 -10.1664 2.00000
31 -9.8832 2.00000
32 -9.5494 2.00000
33 -9.2592 2.00000
34 -9.0617 2.00000
35 -8.5318 2.00000
36 -7.5084 2.05748
37 -7.4814 2.02430
38 -7.4372 1.90793
39 -7.1371 0.01137
40 -1.8083 0.00000
41 -1.0172 0.00000
42 -0.2816 0.00000
43 0.7267 0.00000
44 1.0893 0.00000
45 1.1477 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.5902 2.00000
2 -31.1382 2.00000
3 -30.5295 2.00000
4 -30.4655 2.00000
5 -30.3870 2.00000
6 -29.6730 2.00000
7 -29.3089 2.00000
8 -29.0523 2.00000
9 -26.5446 2.00000
10 -20.9714 2.00000
11 -15.1156 2.00000
12 -14.5445 2.00000
13 -13.7041 2.00000
14 -13.3179 2.00000
15 -12.9703 2.00000
16 -12.7020 2.00000
17 -12.5438 2.00000
18 -12.3815 2.00000
19 -11.9715 2.00000
20 -11.5007 2.00000
21 -11.4226 2.00000
22 -11.3601 2.00000
23 -11.3421 2.00000
24 -11.1980 2.00000
25 -10.8050 2.00000
26 -10.7932 2.00000
27 -10.4999 2.00000
28 -10.3653 2.00000
29 -10.2795 2.00000
30 -10.1664 2.00000
31 -9.8820 2.00000
32 -9.5492 2.00000
33 -9.2600 2.00000
34 -9.0618 2.00000
35 -8.5316 2.00000
36 -7.5087 2.05770
37 -7.4812 2.02392
38 -7.4377 1.90961
39 -7.1374 0.01207
40 -1.8235 0.00000
41 -1.1190 0.00000
42 0.0434 0.00000
43 0.6662 0.00000
44 0.9913 0.00000
45 1.2502 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.5893 2.00000
2 -31.1372 2.00000
3 -30.5286 2.00000
4 -30.4643 2.00000
5 -30.3859 2.00000
6 -29.6718 2.00000
7 -29.3079 2.00000
8 -29.0515 2.00000
9 -26.5432 2.00000
10 -20.9710 2.00000
11 -15.1154 2.00000
12 -14.5440 2.00000
13 -13.7034 2.00000
14 -13.3167 2.00000
15 -12.9690 2.00000
16 -12.7017 2.00000
17 -12.5437 2.00000
18 -12.3808 2.00000
19 -11.9707 2.00000
20 -11.5019 2.00000
21 -11.4159 2.00000
22 -11.3600 2.00000
23 -11.3411 2.00000
24 -11.1973 2.00000
25 -10.8039 2.00000
26 -10.7930 2.00000
27 -10.4993 2.00000
28 -10.3643 2.00000
29 -10.2777 2.00000
30 -10.1657 2.00000
31 -9.8823 2.00000
32 -9.5484 2.00000
33 -9.2579 2.00000
34 -9.0604 2.00000
35 -8.5309 2.00000
36 -7.5067 2.05612
37 -7.4799 2.02163
38 -7.4362 1.90411
39 -7.1359 0.00856
40 -1.8159 0.00000
41 -0.9924 0.00000
42 -0.2523 0.00000
43 0.8148 0.00000
44 1.1689 0.00000
45 1.1995 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
19.954 27.849 0.004 -0.000 -0.002 0.007 -0.000 -0.004
27.849 38.873 0.005 -0.000 -0.003 0.010 -0.001 -0.006
0.004 0.005 4.392 -0.000 0.001 8.196 -0.001 0.002
-0.000 -0.000 -0.000 4.395 -0.000 -0.001 8.201 -0.000
-0.002 -0.003 0.001 -0.000 4.395 0.002 -0.000 8.202
0.007 0.010 8.196 -0.001 0.002 15.305 -0.001 0.004
-0.000 -0.001 -0.001 8.201 -0.000 -0.001 15.315 -0.000
-0.004 -0.006 0.002 -0.000 8.202 0.004 -0.000 15.317
total augmentation occupancy for first ion, spin component: 1
12.617 -6.821 1.133 0.181 -0.434 -0.481 -0.074 0.185
-6.821 3.919 -0.784 -0.120 0.308 0.315 0.047 -0.124
1.133 -0.784 4.765 -0.252 0.747 -1.495 0.106 -0.323
0.181 -0.120 -0.252 6.367 0.035 0.106 -2.185 -0.015
-0.434 0.308 0.747 0.035 6.298 -0.323 -0.015 -2.151
-0.481 0.315 -1.495 0.106 -0.323 0.496 -0.043 0.136
-0.074 0.047 0.106 -2.185 -0.015 -0.043 0.785 0.006
0.185 -0.124 -0.323 -0.015 -2.151 0.136 0.006 0.770
------------------------ 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 760.88491 2465.18324 -1445.26238 -203.93077 74.68312 -258.89449
Hartree 2470.68423 4298.15806 629.43149 -185.90633 81.91832 -194.95685
E(xc) -406.65021 -407.25886 -407.79406 0.21238 0.05649 -0.39881
Local -4284.89517 -7882.43458 -280.05981 388.88514 -166.25294 456.66268
n-local -301.42688 -312.22569 -304.95141 -3.29849 -2.04341 3.19985
augment 145.84272 155.39433 151.33652 1.24925 1.97101 -1.56738
Kinetic 1583.70230 1649.92838 1624.91008 2.32097 9.42804 -4.21814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.7794623 -13.1764768 -12.3109326 -0.4678463 -0.2393726 -0.1731263
in kB -18.8727875 -21.1110524 -19.7242971 -0.7495728 -0.3835174 -0.2773791
external PRESSURE = -19.9027124 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
-----------------------------------------------------------------------------------------------
0.392E+02 -.527E+02 -.567E+01 -.388E+02 0.523E+02 0.585E+01 -.278E+00 0.961E-01 -.165E+00 0.408E-02 -.777E-02 -.590E-03
0.425E+02 0.237E+02 0.110E+00 -.466E+02 -.300E+02 0.184E+01 0.420E+01 0.700E+01 -.217E+01 -.295E-02 0.900E-02 0.747E-03
0.793E+02 -.877E+01 -.524E+02 -.967E+02 -.816E+01 0.606E+02 0.173E+02 0.165E+02 -.835E+01 0.129E-03 0.650E-02 0.101E-02
0.211E+02 -.215E+03 0.340E+03 -.152E+02 0.239E+03 -.385E+03 -.605E+01 -.238E+02 0.451E+02 0.211E-02 -.962E-02 0.420E-02
-.145E+03 -.222E+03 -.308E+03 0.173E+03 0.246E+03 0.344E+03 -.277E+02 -.239E+02 -.361E+02 -.629E-03 -.108E-01 -.451E-02
0.384E+03 -.975E+02 -.106E+03 -.434E+03 0.902E+02 0.120E+03 0.499E+02 0.752E+01 -.138E+02 0.863E-02 -.470E-02 -.170E-02
0.350E+03 0.129E+02 -.234E+03 -.383E+03 0.455E+01 0.257E+03 0.334E+02 -.178E+02 -.230E+02 0.767E-02 0.930E-02 -.269E-02
-.323E+02 0.283E+03 -.323E+03 0.505E+02 -.316E+03 0.356E+03 -.185E+02 0.337E+02 -.328E+02 -.113E-01 0.472E-02 0.401E-02
-.460E+03 -.158E+03 0.683E+02 0.508E+03 0.166E+03 -.791E+02 -.484E+02 -.744E+01 0.109E+02 -.256E-01 0.272E-02 0.590E-02
0.271E+03 0.190E+03 0.319E+03 -.296E+03 -.208E+03 -.354E+03 0.258E+02 0.186E+02 0.355E+02 -.125E-02 0.547E-02 0.903E-03
-.169E+03 0.548E+02 0.347E+03 0.196E+03 -.501E+02 -.370E+03 -.273E+02 -.509E+01 0.228E+02 -.228E-01 0.237E-01 -.634E-02
-.378E+03 0.181E+03 -.407E+02 0.383E+03 -.184E+03 0.430E+02 -.545E+01 0.329E+01 -.252E+01 -.281E-02 0.413E-02 0.284E-03
-----------------------------------------------------------------------------------------------
0.295E+01 -.876E+01 0.465E+01 0.227E-12 0.000E+00 0.639E-13 -.291E+01 0.872E+01 -.464E+01 -.446E-01 0.326E-01 0.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.01420 7.59334 5.39064 0.180288 -0.309911 0.020756
3.16788 3.90341 5.15192 0.071244 0.722609 -0.222718
3.79376 5.94862 5.27122 0.038483 -0.388411 -0.128526
3.19111 8.32127 3.99632 -0.149211 -0.076778 0.185510
3.86067 8.32829 6.50783 -0.238968 0.027732 -0.079398
1.50517 7.39124 5.79877 0.160140 0.212435 -0.103363
1.96853 4.63853 5.98607 0.147311 -0.333802 -0.212236
3.71064 2.84610 6.19849 -0.297793 0.070043 0.066989
5.10418 6.27614 4.97220 -0.008960 0.106367 0.144179
2.29939 3.28381 3.94110 0.347712 0.237983 0.441793
4.60383 4.04216 4.19956 -0.433228 -0.269159 0.089736
6.02468 3.15462 5.05858 0.182981 0.000892 -0.202724
-----------------------------------------------------------------------------------
total drift: -0.004140 -0.006571 0.013016
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.8118914789 eV
energy without entropy= -58.8572954599 energy(sigma->0) = -58.82702614
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.627 0.937 0.491 2.055
2 0.589 0.865 0.472 1.926
3 1.049 1.882 0.025 2.956
4 1.477 3.741 0.006 5.224
5 1.477 3.741 0.006 5.224
6 1.477 3.741 0.006 5.225
7 1.476 3.740 0.005 5.221
8 1.476 3.749 0.006 5.231
9 1.497 3.628 0.013 5.139
10 1.475 3.740 0.006 5.221
11 1.493 3.652 0.005 5.150
12 1.503 3.541 0.001 5.044
--------------------------------------------------
tot 15.62 36.96 1.04 53.62
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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): 204.597
User time (sec): 203.485
System time (sec): 1.112
Elapsed time (sec): 204.727
Maximum memory used (kb): 920296.
Average memory used (kb): N/A
Minor page faults: 218240
Major page faults: 0
Voluntary context switches: 2842