./iterations/neb0_image04_iter71_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 02:59:10
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 0.756 0.540- 6 1.57 5 1.57 4 1.58 3 1.84
2 0.317 0.395 0.513- 8 1.59 10 1.60 7 1.64 11 1.69 3 2.08
3 0.383 0.592 0.529- 9 1.38 1 1.84 2 2.08
4 0.316 0.826 0.400- 1 1.58
5 0.380 0.833 0.652- 1 1.57
6 0.149 0.744 0.577- 1 1.57
7 0.198 0.473 0.594- 2 1.64
8 0.365 0.291 0.623- 2 1.59
9 0.515 0.627 0.506- 3 1.38
10 0.226 0.330 0.400- 2 1.60
11 0.453 0.400 0.413- 2 1.69
12 0.621 0.306 0.500-
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)
0.300697820 0.755758580 0.540033150
0.317481220 0.395076420 0.513314540
0.383417830 0.592067030 0.528612400
0.316077690 0.826311520 0.400009650
0.379750780 0.832786550 0.652323390
0.148700090 0.743819650 0.576980780
0.198154950 0.473066880 0.593763990
0.365263500 0.291199370 0.623097660
0.514638770 0.627325600 0.506494720
0.226212730 0.329735490 0.399556400
0.453239130 0.399972070 0.412644670
0.620769230 0.305632660 0.500439390
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)
0.30069782 0.75575858 0.54003315
0.31748122 0.39507642 0.51331454
0.38341783 0.59206703 0.52861240
0.31607769 0.82631152 0.40000965
0.37975078 0.83278655 0.65232339
0.14870009 0.74381965 0.57698078
0.19815495 0.47306688 0.59376399
0.36526350 0.29119937 0.62309766
0.51463877 0.62732560 0.50649472
0.22621273 0.32973549 0.39955640
0.45323913 0.39997207 0.41264467
0.62076923 0.30563266 0.50043939
position of ions in cartesian coordinates (Angst):
3.00697820 7.55758580 5.40033150
3.17481220 3.95076420 5.13314540
3.83417830 5.92067030 5.28612400
3.16077690 8.26311520 4.00009650
3.79750780 8.32786550 6.52323390
1.48700090 7.43819650 5.76980780
1.98154950 4.73066880 5.93763990
3.65263500 2.91199370 6.23097660
5.14638770 6.27325600 5.06494720
2.26212730 3.29735490 3.99556400
4.53239130 3.99972070 4.12644670
6.20769230 3.05632660 5.00439390
--------------------------------------------------------------------------------------------------------
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 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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 2279
Maximum index for augmentation-charges 4062 (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) : 0.7948950E+03 (-0.2588142E+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 = 1727.96517763
-Hartree energ DENC = -7231.17702062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02942236
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00325827
eigenvalues EBANDS = -449.73315753
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.89503224 eV
energy without entropy = 794.89829050 energy(sigma->0) = 794.89611833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6921109E+03 (-0.6726416E+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 = 1727.96517763
-Hartree energ DENC = -7231.17702062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02942236
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00479505
eigenvalues EBANDS = -1141.84250946
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.78414352 eV
energy without entropy = 102.78893857 energy(sigma->0) = 102.78574187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 815
total energy-change (2. order) :-0.1637244E+03 (-0.1630930E+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 = 1727.96517763
-Hartree energ DENC = -7231.17702062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02942236
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00145473
eigenvalues EBANDS = -1305.57317501
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.94027224 eV
energy without entropy = -60.94172698 energy(sigma->0) = -60.94075716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4740562E+01 (-0.4726336E+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 = 1727.96517763
-Hartree energ DENC = -7231.17702062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02942236
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01161280
eigenvalues EBANDS = -1310.32389488
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.68083405 eV
energy without entropy = -65.69244685 energy(sigma->0) = -65.68470498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.7698371E-01 (-0.7688320E-01)
number of electron 75.9999955 magnetization
augmentation part 12.0995685 magnetization
Broyden mixing:
rms(total) = 0.20659E+01 rms(broyden)= 0.20618E+01
rms(prec ) = 0.26204E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7231.17702062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02942236
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159707
eigenvalues EBANDS = -1310.40086286
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.75781776 eV
energy without entropy = -65.76941483 energy(sigma->0) = -65.76168345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.3158817E+00 (-0.1259482E+02)
number of electron 75.9999923 magnetization
augmentation part 10.9791920 magnetization
Broyden mixing:
rms(total) = 0.21638E+01 rms(broyden)= 0.21541E+01
rms(prec ) = 0.27495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4791
0.4791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7331.02523378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99694952
PAW double counting = 6490.75223306 -6505.74952271
entropy T*S EENTRO = 0.06059710
eigenvalues EBANDS = -1214.17464072
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.44193611 eV
energy without entropy = -65.50253321 energy(sigma->0) = -65.46213514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.6351146E+01 (-0.1812565E+01)
number of electron 75.9999943 magnetization
augmentation part 11.2317287 magnetization
Broyden mixing:
rms(total) = 0.88810E+00 rms(broyden)= 0.87801E+00
rms(prec ) = 0.11128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7958
1.1970 0.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7328.03545721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69296621
PAW double counting = 6953.15379581 -6967.12937436
entropy T*S EENTRO = 0.04713869
eigenvalues EBANDS = -1211.51754031
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09078976 eV
energy without entropy = -59.13792845 energy(sigma->0) = -59.10650265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1007585E+01 (-0.1900102E+01)
number of electron 75.9999955 magnetization
augmentation part 11.0639114 magnetization
Broyden mixing:
rms(total) = 0.12509E+01 rms(broyden)= 0.12464E+01
rms(prec ) = 0.17907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7010
1.2107 0.6256 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7332.99008917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14024166
PAW double counting = 7831.73895747 -7844.90706568
entropy T*S EENTRO = -0.14677130
eigenvalues EBANDS = -1208.63132963
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.09837522 eV
energy without entropy = -59.95160392 energy(sigma->0) = -60.04945145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.9572865E+00 (-0.7603442E+00)
number of electron 75.9999951 magnetization
augmentation part 11.2707380 magnetization
Broyden mixing:
rms(total) = 0.78848E+00 rms(broyden)= 0.78176E+00
rms(prec ) = 0.11905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8354
1.8218 0.6449 0.6449 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7335.82551428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.20391856
PAW double counting = 8053.68194668 -8066.58165631
entropy T*S EENTRO = 0.05015151
eigenvalues EBANDS = -1205.36761633
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.14108875 eV
energy without entropy = -59.19124026 energy(sigma->0) = -59.15780592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.5391976E+00 (-0.1642718E+01)
number of electron 75.9999930 magnetization
augmentation part 11.0077875 magnetization
Broyden mixing:
rms(total) = 0.11409E+01 rms(broyden)= 0.11279E+01
rms(prec ) = 0.15162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7787
1.8968 0.9868 0.3915 0.3915 0.2269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7341.00047971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60664950
PAW double counting = 8573.18987208 -8585.72063528
entropy T*S EENTRO = 0.06093224
eigenvalues EBANDS = -1201.51430659
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68028633 eV
energy without entropy = -59.74121857 energy(sigma->0) = -59.70059708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.7227616E+00 (-0.7322933E+00)
number of electron 75.9999949 magnetization
augmentation part 11.2684955 magnetization
Broyden mixing:
rms(total) = 0.73345E+00 rms(broyden)= 0.71963E+00
rms(prec ) = 0.11084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8714
2.2859 0.9541 0.9541 0.4107 0.4107 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7340.52868062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61868536
PAW double counting = 8692.87801505 -8705.15657465
entropy T*S EENTRO = 0.05285431
eigenvalues EBANDS = -1201.51950565
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95752477 eV
energy without entropy = -59.01037908 energy(sigma->0) = -58.97514287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.7878018E-02 (-0.3444710E+00)
number of electron 75.9999936 magnetization
augmentation part 11.0631922 magnetization
Broyden mixing:
rms(total) = 0.65907E+00 rms(broyden)= 0.65189E+00
rms(prec ) = 0.91528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
2.2858 0.9982 0.9982 0.4463 0.4463 0.2438 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7343.23351730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75561303
PAW double counting = 8864.13420383 -8876.30338961
entropy T*S EENTRO = 0.01485989
eigenvalues EBANDS = -1199.03085403
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.96540278 eV
energy without entropy = -58.98026267 energy(sigma->0) = -58.97035608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) : 0.1220049E+00 (-0.7557722E-01)
number of electron 75.9999944 magnetization
augmentation part 11.1539949 magnetization
Broyden mixing:
rms(total) = 0.20706E+00 rms(broyden)= 0.20369E+00
rms(prec ) = 0.26475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8202
2.3005 1.2387 0.9299 0.4996 0.4996 0.5511 0.3353 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7343.20380600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76462392
PAW double counting = 8853.15123637 -8865.29631142
entropy T*S EENTRO = 0.02175124
eigenvalues EBANDS = -1198.97857338
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84339786 eV
energy without entropy = -58.86514910 energy(sigma->0) = -58.85064827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.4670921E-01 (-0.1370324E-01)
number of electron 75.9999940 magnetization
augmentation part 11.1207860 magnetization
Broyden mixing:
rms(total) = 0.23668E+00 rms(broyden)= 0.23524E+00
rms(prec ) = 0.35536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8239
2.2808 1.5600 0.8830 0.6830 0.6830 0.4547 0.3935 0.2720 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7342.86607015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72898223
PAW double counting = 8844.63517391 -8856.74377031
entropy T*S EENTRO = -0.04213344
eigenvalues EBANDS = -1199.29997073
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89010707 eV
energy without entropy = -58.84797362 energy(sigma->0) = -58.87606259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 838
total energy-change (2. order) :-0.3747203E-02 (-0.3167296E-02)
number of electron 75.9999946 magnetization
augmentation part 11.1411282 magnetization
Broyden mixing:
rms(total) = 0.96341E-01 rms(broyden)= 0.95289E-01
rms(prec ) = 0.14201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8857
2.2403 2.2403 0.8642 0.8642 0.8996 0.4439 0.4439 0.2057 0.3090 0.3462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7342.72528038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70844199
PAW double counting = 8829.35885401 -8841.44445405
entropy T*S EENTRO = -0.03402034
eigenvalues EBANDS = -1199.45507692
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89385427 eV
energy without entropy = -58.85983393 energy(sigma->0) = -58.88251416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.1173553E-01 (-0.5200857E-02)
number of electron 75.9999945 magnetization
augmentation part 11.1699459 magnetization
Broyden mixing:
rms(total) = 0.11758E+00 rms(broyden)= 0.11648E+00
rms(prec ) = 0.18166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9029
2.4804 2.3646 0.9554 0.8468 0.8468 0.6706 0.4474 0.4474 0.2057 0.3627
0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7342.68331374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69365002
PAW double counting = 8810.63589761 -8822.69736549
entropy T*S EENTRO = -0.01134013
eigenvalues EBANDS = -1199.54079948
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90558980 eV
energy without entropy = -58.89424966 energy(sigma->0) = -58.90180975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 961
total energy-change (2. order) :-0.2979562E-02 (-0.2829253E-03)
number of electron 75.9999946 magnetization
augmentation part 11.1685553 magnetization
Broyden mixing:
rms(total) = 0.11338E+00 rms(broyden)= 0.11321E+00
rms(prec ) = 0.16593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9248
2.7109 2.0849 1.0653 1.0653 1.0805 0.6630 0.6630 0.4431 0.4431 0.2057
0.3694 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7342.77402290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70158511
PAW double counting = 8805.20002014 -8817.25948808
entropy T*S EENTRO = -0.01964755
eigenvalues EBANDS = -1199.45469751
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90856936 eV
energy without entropy = -58.88892181 energy(sigma->0) = -58.90202018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3671358E-02 (-0.1186511E-02)
number of electron 75.9999945 magnetization
augmentation part 11.1544613 magnetization
Broyden mixing:
rms(total) = 0.38699E-01 rms(broyden)= 0.38170E-01
rms(prec ) = 0.44541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9121
2.6889 1.9313 1.2331 1.1422 1.1422 0.7323 0.7323 0.4501 0.4501 0.4790
0.2057 0.3668 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7342.87137750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71112138
PAW double counting = 8810.60022757 -8822.65999844
entropy T*S EENTRO = -0.02870683
eigenvalues EBANDS = -1199.35384560
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90489800 eV
energy without entropy = -58.87619118 energy(sigma->0) = -58.89532906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.5010126E-02 (-0.2351228E-03)
number of electron 75.9999945 magnetization
augmentation part 11.1561193 magnetization
Broyden mixing:
rms(total) = 0.34981E-01 rms(broyden)= 0.34452E-01
rms(prec ) = 0.53937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9946
3.1484 2.4019 1.6961 0.9846 0.9846 0.9647 0.7294 0.7294 0.5198 0.4471
0.4471 0.2057 0.3622 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7342.85678739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70402709
PAW double counting = 8809.89770661 -8821.95554354
entropy T*S EENTRO = -0.01817419
eigenvalues EBANDS = -1199.37881812
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90990813 eV
energy without entropy = -58.89173394 energy(sigma->0) = -58.90385006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.3746963E-02 (-0.5639004E-04)
number of electron 75.9999944 magnetization
augmentation part 11.1560123 magnetization
Broyden mixing:
rms(total) = 0.26487E-01 rms(broyden)= 0.26463E-01
rms(prec ) = 0.40971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0028
3.3312 2.4750 1.5779 1.1390 1.1390 0.9862 0.7527 0.7527 0.6207 0.2057
0.4484 0.4484 0.4997 0.3628 0.3032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7342.72979029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69471544
PAW double counting = 8802.07192745 -8814.13063066
entropy T*S EENTRO = -0.02030153
eigenvalues EBANDS = -1199.49725692
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91365509 eV
energy without entropy = -58.89335356 energy(sigma->0) = -58.90688791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.9656879E-03 (-0.9831483E-04)
number of electron 75.9999945 magnetization
augmentation part 11.1585773 magnetization
Broyden mixing:
rms(total) = 0.40196E-01 rms(broyden)= 0.40144E-01
rms(prec ) = 0.61003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0309
3.3826 2.5164 1.9038 1.4834 0.9339 0.9339 0.9227 0.7979 0.7979 0.2057
0.5884 0.4469 0.4469 0.3032 0.3630 0.4668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7342.68470272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69206711
PAW double counting = 8802.99989450 -8815.06167355
entropy T*S EENTRO = -0.02150118
eigenvalues EBANDS = -1199.53638635
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91462078 eV
energy without entropy = -58.89311960 energy(sigma->0) = -58.90745372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) :-0.7335604E-04 (-0.6460549E-04)
number of electron 75.9999945 magnetization
augmentation part 11.1554533 magnetization
Broyden mixing:
rms(total) = 0.20883E-01 rms(broyden)= 0.20844E-01
rms(prec ) = 0.31176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1372
4.7422 2.4649 2.4649 1.1955 1.1955 1.0559 1.0559 0.7770 0.7770 0.8247
0.2057 0.4474 0.4474 0.5448 0.3032 0.3630 0.4681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7342.68595470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69268147
PAW double counting = 8807.97877562 -8820.04358868
entropy T*S EENTRO = -0.02292800
eigenvalues EBANDS = -1199.53136127
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91469413 eV
energy without entropy = -58.89176613 energy(sigma->0) = -58.90705147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.6569286E-03 (-0.3164338E-03)
number of electron 75.9999944 magnetization
augmentation part 11.1482443 magnetization
Broyden mixing:
rms(total) = 0.30530E-01 rms(broyden)= 0.30284E-01
rms(prec ) = 0.47004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
5.8903 2.7915 2.4385 1.6494 1.0222 0.9317 0.9317 0.8653 0.8653 0.7670
0.7670 0.2057 0.4476 0.4476 0.3032 0.3630 0.5053 0.4681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7342.70719133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69465671
PAW double counting = 8810.29186655 -8822.35797300
entropy T*S EENTRO = -0.02771358
eigenvalues EBANDS = -1199.50667784
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91535106 eV
energy without entropy = -58.88763749 energy(sigma->0) = -58.90611320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 763
total energy-change (2. order) :-0.1587853E-03 (-0.3512484E-04)
number of electron 75.9999944 magnetization
augmentation part 11.1506227 magnetization
Broyden mixing:
rms(total) = 0.12712E-01 rms(broyden)= 0.12680E-01
rms(prec ) = 0.19383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
6.6233 3.1406 2.4725 1.7537 1.1540 1.0355 1.0355 0.9380 0.9380 0.7839
0.7839 0.7022 0.2057 0.4474 0.4474 0.3032 0.3630 0.5202 0.4598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7342.69469221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69264255
PAW double counting = 8809.91568621 -8821.98196825
entropy T*S EENTRO = -0.02501522
eigenvalues EBANDS = -1199.51984434
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91550985 eV
energy without entropy = -58.89049463 energy(sigma->0) = -58.90717144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1737746E-03 (-0.7154066E-04)
number of electron 75.9999944 magnetization
augmentation part 11.1539534 magnetization
Broyden mixing:
rms(total) = 0.12686E-01 rms(broyden)= 0.12556E-01
rms(prec ) = 0.19290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
6.7232 2.9958 2.4546 1.6262 1.2858 1.1301 0.8927 0.8927 0.8979 0.8979
0.7763 0.7763 0.2057 0.6072 0.4475 0.4475 0.3032 0.3630 0.4996 0.4526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7342.70353823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69234190
PAW double counting = 8809.63297576 -8821.69961963
entropy T*S EENTRO = -0.02229310
eigenvalues EBANDS = -1199.51323174
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91568362 eV
energy without entropy = -58.89339052 energy(sigma->0) = -58.90825259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.1010005E-03 (-0.4145279E-04)
number of electron 75.9999944 magnetization
augmentation part 11.1514140 magnetization
Broyden mixing:
rms(total) = 0.74119E-02 rms(broyden)= 0.73461E-02
rms(prec ) = 0.11347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
7.0817 2.9365 2.4524 2.3689 1.4876 0.9159 0.9159 0.8420 0.8420 0.9137
0.9137 0.6977 0.6977 0.7508 0.2057 0.4475 0.4475 0.3032 0.3630 0.5143
0.4578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7342.70152492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69279518
PAW double counting = 8809.45638374 -8821.52294037
entropy T*S EENTRO = -0.02482296
eigenvalues EBANDS = -1199.51335671
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91578462 eV
energy without entropy = -58.89096167 energy(sigma->0) = -58.90751030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.4556973E-04 (-0.1721926E-04)
number of electron 75.9999944 magnetization
augmentation part 11.1530762 magnetization
Broyden mixing:
rms(total) = 0.49097E-02 rms(broyden)= 0.48657E-02
rms(prec ) = 0.75330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3021
7.2653 3.3312 2.5755 2.5755 1.5375 0.8832 0.8832 0.9835 0.9835 1.0310
1.0310 0.7812 0.7812 0.6984 0.2057 0.4476 0.4476 0.3032 0.3630 0.5653
0.5160 0.4560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7342.70106367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69231254
PAW double counting = 8808.97586922 -8821.04206660
entropy T*S EENTRO = -0.02343955
eigenvalues EBANDS = -1199.51512356
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91583019 eV
energy without entropy = -58.89239065 energy(sigma->0) = -58.90801701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.2488906E-04 (-0.1986403E-05)
number of electron 75.9999944 magnetization
augmentation part 11.1525534 magnetization
Broyden mixing:
rms(total) = 0.75912E-03 rms(broyden)= 0.73216E-03
rms(prec ) = 0.10155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
7.6429 3.7326 2.5911 2.5911 1.8461 0.9071 0.9071 1.0599 1.0599 1.0210
1.0210 0.8671 0.8671 0.7277 0.7277 0.2057 0.6115 0.4476 0.4476 0.3032
0.3630 0.5102 0.4561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7342.69922980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69236484
PAW double counting = 8808.92431202 -8820.99039675
entropy T*S EENTRO = -0.02409071
eigenvalues EBANDS = -1199.51649609
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91585508 eV
energy without entropy = -58.89176437 energy(sigma->0) = -58.90782484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 559
total energy-change (2. order) :-0.1771063E-04 (-0.1225165E-06)
number of electron 75.9999944 magnetization
augmentation part 11.1525073 magnetization
Broyden mixing:
rms(total) = 0.37861E-03 rms(broyden)= 0.37461E-03
rms(prec ) = 0.52571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3692
7.7577 4.2282 2.7782 2.3267 2.0215 1.3742 0.8948 0.8948 1.0290 1.0290
0.9791 0.9791 0.9585 0.7779 0.7779 0.2057 0.6598 0.6598 0.4476 0.4476
0.3032 0.3630 0.5116 0.4563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7342.70040683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69239143
PAW double counting = 8808.92094025 -8820.98690906
entropy T*S EENTRO = -0.02407821
eigenvalues EBANDS = -1199.51549179
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91587279 eV
energy without entropy = -58.89179458 energy(sigma->0) = -58.90784672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.7107836E-05 (-0.6343341E-07)
number of electron 75.9999944 magnetization
augmentation part 11.1525073 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1727.96517763
-Hartree energ DENC = -7342.70174906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69244876
PAW double counting = 8808.99341618 -8821.05934802
entropy T*S EENTRO = -0.02407155
eigenvalues EBANDS = -1199.51425763
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91587990 eV
energy without entropy = -58.89180835 energy(sigma->0) = -58.90785605
--------------------------------------------------------------------------------------------------------
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 -96.7400 2 -95.8700 3 -77.4405 4 -86.6151 5 -86.6141
6 -86.5630 7 -85.3250 8 -85.2707 9 -88.3727 10 -85.0581
11 -85.8087 12 -84.1973
E-fermi : -7.6092 XC(G=0): -2.2114 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0340 2.00000
2 -31.2712 2.00000
3 -30.6027 2.00000
4 -30.5674 2.00000
5 -30.1553 2.00000
6 -29.4489 2.00000
7 -29.2248 2.00000
8 -28.9298 2.00000
9 -26.6385 2.00000
10 -21.3342 2.00000
11 -15.3180 2.00000
12 -14.7890 2.00000
13 -13.8335 2.00000
14 -13.3415 2.00000
15 -13.2265 2.00000
16 -12.7821 2.00000
17 -12.7315 2.00000
18 -12.1573 2.00000
19 -11.8059 2.00000
20 -11.6330 2.00000
21 -11.4503 2.00000
22 -11.4441 2.00000
23 -11.2659 2.00000
24 -10.9158 2.00000
25 -10.8223 2.00000
26 -10.7996 2.00000
27 -10.4095 2.00000
28 -10.4072 2.00000
29 -10.1906 2.00000
30 -10.0568 2.00000
31 -9.8691 2.00000
32 -9.3275 2.00000
33 -9.1295 2.00000
34 -8.8867 2.00000
35 -8.6974 2.00000
36 -7.7857 2.01657
37 -7.7401 1.88599
38 -7.7257 1.82397
39 -7.5080 0.25343
40 -2.0566 0.00000
41 -1.1268 0.00000
42 0.3686 0.00000
43 0.7735 0.00000
44 0.9477 0.00000
45 1.2430 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0352 2.00000
2 -31.2728 2.00000
3 -30.6041 2.00000
4 -30.5686 2.00000
5 -30.1565 2.00000
6 -29.4505 2.00000
7 -29.2259 2.00000
8 -28.9312 2.00000
9 -26.6399 2.00000
10 -21.3345 2.00000
11 -15.3190 2.00000
12 -14.7898 2.00000
13 -13.8342 2.00000
14 -13.3424 2.00000
15 -13.2277 2.00000
16 -12.7829 2.00000
17 -12.7328 2.00000
18 -12.1582 2.00000
19 -11.8070 2.00000
20 -11.6340 2.00000
21 -11.4518 2.00000
22 -11.4454 2.00000
23 -11.2671 2.00000
24 -10.9173 2.00000
25 -10.8236 2.00000
26 -10.8009 2.00000
27 -10.4111 2.00000
28 -10.4083 2.00000
29 -10.1919 2.00000
30 -10.0580 2.00000
31 -9.8703 2.00000
32 -9.3290 2.00000
33 -9.1311 2.00000
34 -8.8881 2.00000
35 -8.6990 2.00000
36 -7.7878 2.02039
37 -7.7417 1.89230
38 -7.7278 1.83391
39 -7.5100 0.26465
40 -2.0687 0.00000
41 -1.0933 0.00000
42 0.3767 0.00000
43 0.7628 0.00000
44 1.0104 0.00000
45 1.0731 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0353 2.00000
2 -31.2723 2.00000
3 -30.6042 2.00000
4 -30.5689 2.00000
5 -30.1564 2.00000
6 -29.4503 2.00000
7 -29.2263 2.00000
8 -28.9311 2.00000
9 -26.6399 2.00000
10 -21.3344 2.00000
11 -15.3190 2.00000
12 -14.7902 2.00000
13 -13.8342 2.00000
14 -13.3418 2.00000
15 -13.2275 2.00000
16 -12.7838 2.00000
17 -12.7328 2.00000
18 -12.1584 2.00000
19 -11.8061 2.00000
20 -11.6348 2.00000
21 -11.4508 2.00000
22 -11.4459 2.00000
23 -11.2652 2.00000
24 -10.9170 2.00000
25 -10.8241 2.00000
26 -10.8018 2.00000
27 -10.4119 2.00000
28 -10.4087 2.00000
29 -10.1908 2.00000
30 -10.0588 2.00000
31 -9.8716 2.00000
32 -9.3290 2.00000
33 -9.1305 2.00000
34 -8.8882 2.00000
35 -8.6994 2.00000
36 -7.7876 2.01999
37 -7.7417 1.89250
38 -7.7271 1.83049
39 -7.5097 0.26254
40 -2.0576 0.00000
41 -1.0092 0.00000
42 -0.0463 0.00000
43 0.9291 0.00000
44 1.0255 0.00000
45 1.2962 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.0353 2.00000
2 -31.2724 2.00000
3 -30.6043 2.00000
4 -30.5686 2.00000
5 -30.1567 2.00000
6 -29.4500 2.00000
7 -29.2259 2.00000
8 -28.9314 2.00000
9 -26.6399 2.00000
10 -21.3345 2.00000
11 -15.3189 2.00000
12 -14.7898 2.00000
13 -13.8342 2.00000
14 -13.3425 2.00000
15 -13.2277 2.00000
16 -12.7833 2.00000
17 -12.7327 2.00000
18 -12.1585 2.00000
19 -11.8072 2.00000
20 -11.6341 2.00000
21 -11.4515 2.00000
22 -11.4453 2.00000
23 -11.2670 2.00000
24 -10.9176 2.00000
25 -10.8231 2.00000
26 -10.8008 2.00000
27 -10.4112 2.00000
28 -10.4087 2.00000
29 -10.1919 2.00000
30 -10.0584 2.00000
31 -9.8703 2.00000
32 -9.3292 2.00000
33 -9.1310 2.00000
34 -8.8881 2.00000
35 -8.6987 2.00000
36 -7.7880 2.02069
37 -7.7417 1.89244
38 -7.7273 1.83135
39 -7.5092 0.26003
40 -2.0588 0.00000
41 -1.0936 0.00000
42 0.3733 0.00000
43 0.5514 0.00000
44 1.0118 0.00000
45 1.3170 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.0352 2.00000
2 -31.2723 2.00000
3 -30.6041 2.00000
4 -30.5688 2.00000
5 -30.1563 2.00000
6 -29.4502 2.00000
7 -29.2260 2.00000
8 -28.9313 2.00000
9 -26.6398 2.00000
10 -21.3344 2.00000
11 -15.3189 2.00000
12 -14.7901 2.00000
13 -13.8342 2.00000
14 -13.3417 2.00000
15 -13.2275 2.00000
16 -12.7836 2.00000
17 -12.7328 2.00000
18 -12.1584 2.00000
19 -11.8059 2.00000
20 -11.6350 2.00000
21 -11.4508 2.00000
22 -11.4456 2.00000
23 -11.2653 2.00000
24 -10.9169 2.00000
25 -10.8242 2.00000
26 -10.8017 2.00000
27 -10.4117 2.00000
28 -10.4085 2.00000
29 -10.1907 2.00000
30 -10.0588 2.00000
31 -9.8716 2.00000
32 -9.3289 2.00000
33 -9.1302 2.00000
34 -8.8881 2.00000
35 -8.6995 2.00000
36 -7.7870 2.01892
37 -7.7417 1.89247
38 -7.7270 1.83021
39 -7.5103 0.26608
40 -2.0658 0.00000
41 -0.9800 0.00000
42 0.0103 0.00000
43 0.9438 0.00000
44 1.0931 0.00000
45 1.1579 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.0352 2.00000
2 -31.2726 2.00000
3 -30.6039 2.00000
4 -30.5688 2.00000
5 -30.1566 2.00000
6 -29.4501 2.00000
7 -29.2257 2.00000
8 -28.9314 2.00000
9 -26.6399 2.00000
10 -21.3344 2.00000
11 -15.3190 2.00000
12 -14.7902 2.00000
13 -13.8342 2.00000
14 -13.3418 2.00000
15 -13.2277 2.00000
16 -12.7834 2.00000
17 -12.7327 2.00000
18 -12.1583 2.00000
19 -11.8060 2.00000
20 -11.6352 2.00000
21 -11.4509 2.00000
22 -11.4458 2.00000
23 -11.2652 2.00000
24 -10.9169 2.00000
25 -10.8240 2.00000
26 -10.8015 2.00000
27 -10.4117 2.00000
28 -10.4085 2.00000
29 -10.1907 2.00000
30 -10.0592 2.00000
31 -9.8715 2.00000
32 -9.3291 2.00000
33 -9.1306 2.00000
34 -8.8880 2.00000
35 -8.6994 2.00000
36 -7.7875 2.01985
37 -7.7417 1.89220
38 -7.7269 1.82965
39 -7.5094 0.26100
40 -2.0570 0.00000
41 -0.9799 0.00000
42 0.0090 0.00000
43 0.6761 0.00000
44 1.1163 0.00000
45 1.1658 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.0352 2.00000
2 -31.2726 2.00000
3 -30.6041 2.00000
4 -30.5686 2.00000
5 -30.1565 2.00000
6 -29.4504 2.00000
7 -29.2258 2.00000
8 -28.9311 2.00000
9 -26.6398 2.00000
10 -21.3344 2.00000
11 -15.3188 2.00000
12 -14.7898 2.00000
13 -13.8342 2.00000
14 -13.3426 2.00000
15 -13.2276 2.00000
16 -12.7831 2.00000
17 -12.7326 2.00000
18 -12.1581 2.00000
19 -11.8070 2.00000
20 -11.6341 2.00000
21 -11.4517 2.00000
22 -11.4453 2.00000
23 -11.2670 2.00000
24 -10.9175 2.00000
25 -10.8233 2.00000
26 -10.8009 2.00000
27 -10.4110 2.00000
28 -10.4084 2.00000
29 -10.1921 2.00000
30 -10.0581 2.00000
31 -9.8700 2.00000
32 -9.3287 2.00000
33 -9.1314 2.00000
34 -8.8881 2.00000
35 -8.6991 2.00000
36 -7.7873 2.01955
37 -7.7415 1.89145
38 -7.7274 1.83188
39 -7.5097 0.26288
40 -2.0673 0.00000
41 -1.0633 0.00000
42 0.3941 0.00000
43 0.6417 0.00000
44 0.9753 0.00000
45 1.2616 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.0343 2.00000
2 -31.2715 2.00000
3 -30.6030 2.00000
4 -30.5677 2.00000
5 -30.1556 2.00000
6 -29.4489 2.00000
7 -29.2249 2.00000
8 -28.9301 2.00000
9 -26.6387 2.00000
10 -21.3341 2.00000
11 -15.3184 2.00000
12 -14.7894 2.00000
13 -13.8334 2.00000
14 -13.3412 2.00000
15 -13.2270 2.00000
16 -12.7826 2.00000
17 -12.7317 2.00000
18 -12.1575 2.00000
19 -11.8052 2.00000
20 -11.6342 2.00000
21 -11.4501 2.00000
22 -11.4447 2.00000
23 -11.2646 2.00000
24 -10.9157 2.00000
25 -10.8229 2.00000
26 -10.8006 2.00000
27 -10.4102 2.00000
28 -10.4073 2.00000
29 -10.1897 2.00000
30 -10.0580 2.00000
31 -9.8705 2.00000
32 -9.3279 2.00000
33 -9.1292 2.00000
34 -8.8867 2.00000
35 -8.6988 2.00000
36 -7.7856 2.01630
37 -7.7405 1.88750
38 -7.7256 1.82380
39 -7.5083 0.25502
40 -2.0629 0.00000
41 -0.9532 0.00000
42 0.0564 0.00000
43 0.7595 0.00000
44 1.1287 0.00000
45 1.2343 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
19.968 27.869 -0.001 -0.000 0.001 -0.002 -0.000 0.002
27.869 38.901 -0.002 -0.000 0.001 -0.003 -0.001 0.002
-0.001 -0.002 4.395 -0.000 0.002 8.202 -0.000 0.003
-0.000 -0.000 -0.000 4.398 0.000 -0.000 8.208 0.000
0.001 0.001 0.002 0.000 4.398 0.003 0.000 8.208
-0.002 -0.003 8.202 -0.000 0.003 15.316 -0.001 0.005
-0.000 -0.001 -0.000 8.208 0.000 -0.001 15.326 0.000
0.002 0.002 0.003 0.000 8.208 0.005 0.000 15.327
total augmentation occupancy for first ion, spin component: 1
12.900 -6.996 1.505 0.127 -0.625 -0.639 -0.053 0.268
-6.996 4.025 -0.996 -0.085 0.418 0.405 0.034 -0.172
1.505 -0.996 4.752 -0.127 0.595 -1.494 0.055 -0.264
0.127 -0.085 -0.127 6.584 0.087 0.055 -2.271 -0.036
-0.625 0.418 0.595 0.087 6.430 -0.264 -0.036 -2.201
-0.639 0.405 -1.494 0.055 -0.264 0.497 -0.023 0.113
-0.053 0.034 0.055 -2.271 -0.036 -0.023 0.820 0.014
0.268 -0.172 -0.264 -0.036 -2.201 0.113 0.014 0.790
------------------------ 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 799.15112 2381.79952 -1452.99032 -186.43216 147.00853 -239.26327
Hartree 2513.01817 4214.68860 614.99691 -182.23363 129.33778 -176.36951
E(xc) -406.84960 -407.44193 -408.02616 0.21986 0.08355 -0.33751
Local -4369.46041 -7713.20473 -256.40376 373.04359 -281.77854 415.20150
n-local -301.91279 -311.95060 -303.87508 -1.98919 -1.00436 1.91081
augment 146.74011 155.05429 151.12381 0.22007 1.11814 -0.62497
Kinetic 1588.82166 1648.50615 1624.03821 -2.64818 5.23365 -0.20323
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4131059 -12.4700573 -11.0577554 0.1803505 -0.0012496 0.3138259
in kB -16.6836422 -19.9792432 -17.7164850 0.2889536 -0.0020021 0.5028048
external PRESSURE = -18.1264568 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
-----------------------------------------------------------------------------------------------
0.275E+02 -.414E+02 -.709E+01 -.282E+02 0.430E+02 0.724E+01 0.646E+00 -.177E+01 -.136E+00 0.157E-03 0.616E-04 -.688E-04
0.282E+02 0.237E+02 -.236E+01 -.318E+02 -.305E+02 0.301E+01 0.399E+01 0.703E+01 -.895E+00 0.145E-03 0.324E-04 -.241E-03
0.622E+02 -.858E+01 -.467E+02 -.799E+02 -.828E+01 0.527E+02 0.177E+02 0.169E+02 -.601E+01 -.250E-04 -.569E-04 -.721E-04
0.159E+02 -.215E+03 0.348E+03 -.112E+02 0.238E+03 -.394E+03 -.460E+01 -.237E+02 0.457E+02 0.415E-03 0.170E-03 -.159E-03
-.140E+03 -.228E+03 -.309E+03 0.166E+03 0.254E+03 0.346E+03 -.257E+02 -.259E+02 -.370E+02 0.386E-03 0.125E-03 -.461E-04
0.389E+03 -.104E+03 -.101E+03 -.440E+03 0.999E+02 0.114E+03 0.511E+02 0.404E+01 -.125E+02 0.225E-03 -.110E-03 -.144E-03
0.353E+03 0.677E+01 -.229E+03 -.386E+03 0.105E+02 0.250E+03 0.333E+02 -.173E+02 -.218E+02 -.239E-04 0.356E-04 -.271E-03
-.429E+02 0.278E+03 -.327E+03 0.583E+02 -.311E+03 0.361E+03 -.153E+02 0.331E+02 -.340E+02 0.321E-03 0.624E-04 -.294E-03
-.469E+03 -.149E+03 0.423E+02 0.518E+03 0.158E+03 -.506E+02 -.496E+02 -.889E+01 0.838E+01 0.504E-03 0.198E-03 -.204E-03
0.281E+03 0.202E+03 0.311E+03 -.309E+03 -.222E+03 -.345E+03 0.271E+02 0.200E+02 0.340E+02 0.260E-03 0.124E-03 -.218E-03
-.190E+03 0.746E+02 0.342E+03 0.221E+03 -.740E+02 -.366E+03 -.307E+02 -.600E+00 0.247E+02 0.247E-03 -.151E-03 -.324E-03
-.321E+03 0.156E+03 -.203E+02 0.323E+03 -.157E+03 0.207E+02 -.231E+01 0.131E+01 -.483E+00 -.580E-04 0.842E-04 -.359E-03
-----------------------------------------------------------------------------------------------
-.567E+01 -.414E+01 0.412E-02 -.227E-12 0.853E-13 0.263E-12 0.569E+01 0.412E+01 -.168E-01 0.255E-02 0.576E-03 -.240E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.00698 7.55759 5.40033 -0.059066 -0.094454 0.012567
3.17481 3.95076 5.13315 0.332848 0.217212 -0.244508
3.83418 5.92067 5.28612 -0.044191 0.066900 0.014830
3.16078 8.26312 4.00010 0.108320 -0.014992 -0.100116
3.79751 8.32787 6.52323 0.074851 0.022350 0.068427
1.48700 7.43820 5.76981 -0.060149 -0.099295 0.030110
1.98155 4.73067 5.93764 -0.059698 -0.048589 -0.040549
3.65263 2.91199 6.23098 0.081867 0.077721 0.081785
5.14639 6.27326 5.06495 -0.023259 -0.121647 0.026497
2.26213 3.29735 3.99556 -0.167502 -0.030065 -0.026172
4.53239 3.99972 4.12645 -0.172744 0.040969 0.245003
6.20769 3.05633 5.00439 -0.011276 -0.016110 -0.067874
-----------------------------------------------------------------------------------
total drift: 0.020190 -0.013678 -0.015100
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.9158798999 eV
energy without entropy= -58.8918083473 energy(sigma->0) = -58.90785605
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.946 0.500 2.075
2 0.592 0.888 0.497 1.976
3 1.052 1.880 0.026 2.958
4 1.477 3.744 0.006 5.228
5 1.477 3.744 0.006 5.228
6 1.477 3.745 0.007 5.229
7 1.476 3.741 0.005 5.223
8 1.475 3.750 0.006 5.231
9 1.498 3.623 0.014 5.136
10 1.474 3.751 0.006 5.231
11 1.487 3.682 0.005 5.174
12 1.501 3.530 0.000 5.032
--------------------------------------------------
tot 15.62 37.03 1.08 53.72
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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): 206.044
User time (sec): 204.992
System time (sec): 1.052
Elapsed time (sec): 206.274
Maximum memory used (kb): 917376.
Average memory used (kb): N/A
Minor page faults: 154804
Major page faults: 0
Voluntary context switches: 4103