./iterations/neb0_image06_iter89_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 04:01:51
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 0.307 0.770 0.543- 6 1.57 5 1.58 4 1.58 3 1.86
2 0.328 0.350 0.505- 10 1.59 8 1.60 7 1.63 11 1.63
3 0.422 0.624 0.561- 9 1.35 1 1.86
4 0.321 0.831 0.397- 1 1.58
5 0.369 0.864 0.654- 1 1.58
6 0.159 0.734 0.577- 1 1.57
7 0.225 0.459 0.570- 2 1.63
8 0.356 0.259 0.634- 2 1.60
9 0.535 0.665 0.499- 3 1.35
10 0.241 0.266 0.403- 2 1.59
11 0.408 0.454 0.407- 2 1.63
12 0.554 0.297 0.498-
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)
0.307267510 0.770256640 0.542550260
0.328337700 0.350458280 0.505434640
0.422078750 0.624483560 0.561171660
0.320946910 0.830915350 0.397253790
0.368676040 0.864446900 0.653567520
0.158924850 0.733507490 0.576860690
0.225284630 0.458758350 0.570345640
0.355711360 0.258736230 0.633711550
0.535071300 0.665250020 0.498655810
0.240607650 0.265582950 0.403341170
0.407502800 0.453737980 0.406649450
0.553994220 0.296618060 0.497728580
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)
0.30726751 0.77025664 0.54255026
0.32833770 0.35045828 0.50543464
0.42207875 0.62448356 0.56117166
0.32094691 0.83091535 0.39725379
0.36867604 0.86444690 0.65356752
0.15892485 0.73350749 0.57686069
0.22528463 0.45875835 0.57034564
0.35571136 0.25873623 0.63371155
0.53507130 0.66525002 0.49865581
0.24060765 0.26558295 0.40334117
0.40750280 0.45373798 0.40664945
0.55399422 0.29661806 0.49772858
position of ions in cartesian coordinates (Angst):
3.07267510 7.70256640 5.42550260
3.28337700 3.50458280 5.05434640
4.22078750 6.24483560 5.61171660
3.20946910 8.30915350 3.97253790
3.68676040 8.64446900 6.53567520
1.58924850 7.33507490 5.76860690
2.25284630 4.58758350 5.70345640
3.55711360 2.58736230 6.33711550
5.35071300 6.65250020 4.98655810
2.40607650 2.65582950 4.03341170
4.07502800 4.53737980 4.06649450
5.53994220 2.96618060 4.97728580
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2276
Maximum index for augmentation-charges 4060 (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) : 0.7884784E+03 (-0.2593294E+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 = 1702.68875321
-Hartree energ DENC = -7206.50310067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73524996
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01160091
eigenvalues EBANDS = -455.24479821
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 788.47837203 eV
energy without entropy = 788.48997295 energy(sigma->0) = 788.48223900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6882246E+03 (-0.6713822E+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 = 1702.68875321
-Hartree energ DENC = -7206.50310067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73524996
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00328470
eigenvalues EBANDS = -1143.48426114
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.25379471 eV
energy without entropy = 100.25051001 energy(sigma->0) = 100.25269981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 851
total energy-change (2. order) :-0.1622768E+03 (-0.1617865E+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 = 1702.68875321
-Hartree energ DENC = -7206.50310067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73524996
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01225618
eigenvalues EBANDS = -1305.77002870
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02300136 eV
energy without entropy = -62.03525754 energy(sigma->0) = -62.02708675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4449073E+01 (-0.4414542E+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 = 1702.68875321
-Hartree energ DENC = -7206.50310067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73524996
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01161629
eigenvalues EBANDS = -1310.21846177
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.47207432 eV
energy without entropy = -66.48369062 energy(sigma->0) = -66.47594642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.9555116E-01 (-0.9544992E-01)
number of electron 75.9999773 magnetization
augmentation part 12.0740919 magnetization
Broyden mixing:
rms(total) = 0.20094E+01 rms(broyden)= 0.20058E+01
rms(prec ) = 0.24439E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7206.50310067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73524996
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1310.31399299
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.56762549 eV
energy without entropy = -66.57922184 energy(sigma->0) = -66.57149094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) : 0.3739397E+01 (-0.6231365E+01)
number of electron 75.9999797 magnetization
augmentation part 10.9768153 magnetization
Broyden mixing:
rms(total) = 0.21517E+01 rms(broyden)= 0.21443E+01
rms(prec ) = 0.28469E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4713
0.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7307.50435698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55189519
PAW double counting = 6481.75166654 -6496.64934113
entropy T*S EENTRO = -0.01823043
eigenvalues EBANDS = -1209.38111848
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.82822829 eV
energy without entropy = -62.80999786 energy(sigma->0) = -62.82215148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1073976E+01 (-0.7712608E+01)
number of electron 75.9999787 magnetization
augmentation part 11.2896394 magnetization
Broyden mixing:
rms(total) = 0.10407E+01 rms(broyden)= 0.10305E+01
rms(prec ) = 0.13486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8172
1.3168 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7305.75683807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37402998
PAW double counting = 6892.51380785 -6906.50104725
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -1210.81705800
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.75425196 eV
energy without entropy = -61.76584850 energy(sigma->0) = -61.75811747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.1229120E+01 (-0.1069507E+00)
number of electron 75.9999790 magnetization
augmentation part 11.2092121 magnetization
Broyden mixing:
rms(total) = 0.65340E+00 rms(broyden)= 0.65272E+00
rms(prec ) = 0.93529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
0.3394 1.0119 2.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7316.31270363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.08708605
PAW double counting = 7901.44600204 -7914.63496990
entropy T*S EENTRO = 0.01159676
eigenvalues EBANDS = -1200.54339981
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.52513150 eV
energy without entropy = -60.53672827 energy(sigma->0) = -60.52899709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1706836E+00 (-0.1425495E+01)
number of electron 75.9999801 magnetization
augmentation part 11.0008427 magnetization
Broyden mixing:
rms(total) = 0.15768E+01 rms(broyden)= 0.15693E+01
rms(prec ) = 0.23013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8500
1.9799 1.0169 0.3352 0.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7320.07056627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51595476
PAW double counting = 8756.19116144 -8768.41968647
entropy T*S EENTRO = -0.08559897
eigenvalues EBANDS = -1198.24833660
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.69581511 eV
energy without entropy = -60.61021614 energy(sigma->0) = -60.66728212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.1052100E+01 (-0.9561092E-01)
number of electron 75.9999799 magnetization
augmentation part 11.0645478 magnetization
Broyden mixing:
rms(total) = 0.80730E+00 rms(broyden)= 0.80515E+00
rms(prec ) = 0.11715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8183
1.9303 1.1244 0.4462 0.3706 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7320.23124753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56383992
PAW double counting = 8724.57633910 -8736.82045037
entropy T*S EENTRO = -0.10212949
eigenvalues EBANDS = -1197.05132387
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64371524 eV
energy without entropy = -59.54158575 energy(sigma->0) = -59.60967207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3021207E+00 (-0.4333665E+00)
number of electron 75.9999790 magnetization
augmentation part 11.2275283 magnetization
Broyden mixing:
rms(total) = 0.53223E+00 rms(broyden)= 0.52311E+00
rms(prec ) = 0.82474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8794
2.0840 1.1544 1.1544 0.3248 0.3248 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7320.37924989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49442720
PAW double counting = 8743.16193522 -8755.31582389
entropy T*S EENTRO = 0.04316631
eigenvalues EBANDS = -1197.37154786
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.94583592 eV
energy without entropy = -59.98900222 energy(sigma->0) = -59.96022469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7334499E-01 (-0.3924206E-01)
number of electron 75.9999791 magnetization
augmentation part 11.1983341 magnetization
Broyden mixing:
rms(total) = 0.43527E+00 rms(broyden)= 0.43497E+00
rms(prec ) = 0.66825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8706
2.2024 1.4875 1.0410 0.4384 0.3459 0.3459 0.2330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7322.15432489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57568210
PAW double counting = 8794.88394822 -8806.99617348
entropy T*S EENTRO = 0.04050768
eigenvalues EBANDS = -1195.64338755
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.87249092 eV
energy without entropy = -59.91299860 energy(sigma->0) = -59.88599348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1456844E+00 (-0.6301868E-02)
number of electron 75.9999792 magnetization
augmentation part 11.1918162 magnetization
Broyden mixing:
rms(total) = 0.41540E+00 rms(broyden)= 0.41532E+00
rms(prec ) = 0.63568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9192
2.4112 1.8183 1.0485 0.5931 0.5931 0.3265 0.3265 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7322.54643698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62553301
PAW double counting = 8816.46523514 -8828.51960880
entropy T*S EENTRO = 0.05403924
eigenvalues EBANDS = -1195.22682511
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.72680650 eV
energy without entropy = -59.78084574 energy(sigma->0) = -59.74481958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2154146E-01 (-0.1098443E+00)
number of electron 75.9999798 magnetization
augmentation part 11.0591677 magnetization
Broyden mixing:
rms(total) = 0.78696E+00 rms(broyden)= 0.78091E+00
rms(prec ) = 0.11433E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8684
2.2481 2.1230 1.0076 0.7014 0.7014 0.3389 0.3389 0.2338 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7322.63870680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65204276
PAW double counting = 8811.05283182 -8823.07370830
entropy T*S EENTRO = -0.09649663
eigenvalues EBANDS = -1195.06556780
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.74834796 eV
energy without entropy = -59.65185133 energy(sigma->0) = -59.71618242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.9638442E-01 (-0.2353003E-01)
number of electron 75.9999796 magnetization
augmentation part 11.1112364 magnetization
Broyden mixing:
rms(total) = 0.33355E+00 rms(broyden)= 0.33301E+00
rms(prec ) = 0.47533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8924
2.3499 2.2873 1.0098 0.7961 0.7961 0.5328 0.3612 0.3612 0.2146 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7322.36253836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64989757
PAW double counting = 8786.83597217 -8798.85582363
entropy T*S EENTRO = -0.07555933
eigenvalues EBANDS = -1195.26516896
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65196354 eV
energy without entropy = -59.57640422 energy(sigma->0) = -59.62677710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 913
total energy-change (2. order) :-0.1744478E-01 (-0.2456066E-02)
number of electron 75.9999795 magnetization
augmentation part 11.1324666 magnetization
Broyden mixing:
rms(total) = 0.14782E+00 rms(broyden)= 0.14638E+00
rms(prec ) = 0.20706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
2.5882 2.1739 1.0730 0.8104 0.8104 0.5614 0.5614 0.3461 0.3461 0.2278
0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7322.26071013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62506441
PAW double counting = 8775.40892223 -8787.42458434
entropy T*S EENTRO = -0.05958484
eigenvalues EBANDS = -1195.37977265
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66940832 eV
energy without entropy = -59.60982348 energy(sigma->0) = -59.64954671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.2130108E-01 (-0.7475899E-03)
number of electron 75.9999795 magnetization
augmentation part 11.1444979 magnetization
Broyden mixing:
rms(total) = 0.50136E-01 rms(broyden)= 0.48325E-01
rms(prec ) = 0.60112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
2.6980 2.0920 1.0667 1.0667 1.1063 0.6343 0.6343 0.3529 0.3529 0.4022
0.2256 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7322.26240906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61045488
PAW double counting = 8775.07302776 -8787.08980509
entropy T*S EENTRO = -0.04544181
eigenvalues EBANDS = -1195.39779307
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69070940 eV
energy without entropy = -59.64526759 energy(sigma->0) = -59.67556213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.1306944E-01 (-0.7179006E-03)
number of electron 75.9999794 magnetization
augmentation part 11.1572861 magnetization
Broyden mixing:
rms(total) = 0.90488E-01 rms(broyden)= 0.89648E-01
rms(prec ) = 0.13540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0074
2.9341 2.0885 2.0885 1.0593 1.0593 1.0252 0.6672 0.6672 0.3514 0.3514
0.3845 0.2261 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7322.23603242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60271760
PAW double counting = 8776.63159134 -8788.65244966
entropy T*S EENTRO = -0.02741549
eigenvalues EBANDS = -1195.44344721
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70377883 eV
energy without entropy = -59.67636335 energy(sigma->0) = -59.69464034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 905
total energy-change (2. order) :-0.4522806E-02 (-0.1376991E-03)
number of electron 75.9999794 magnetization
augmentation part 11.1576687 magnetization
Broyden mixing:
rms(total) = 0.89084E-01 rms(broyden)= 0.88920E-01
rms(prec ) = 0.13030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
3.0863 2.4662 2.4662 1.9265 1.0016 0.8290 0.8290 0.6732 0.6732 0.3518
0.3518 0.3867 0.2261 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7322.04854973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59154403
PAW double counting = 8776.81128461 -8788.83671818
entropy T*S EENTRO = -0.03121312
eigenvalues EBANDS = -1195.61590624
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70830164 eV
energy without entropy = -59.67708852 energy(sigma->0) = -59.69789727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) :-0.1189423E-02 (-0.9847313E-04)
number of electron 75.9999794 magnetization
augmentation part 11.1586798 magnetization
Broyden mixing:
rms(total) = 0.90986E-01 rms(broyden)= 0.90980E-01
rms(prec ) = 0.13460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
4.8315 2.6916 2.0844 2.0844 1.0299 0.9023 0.9023 0.6673 0.6673 0.5736
0.3517 0.3517 0.3850 0.2261 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7321.91110917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58385268
PAW double counting = 8779.36857844 -8791.39501396
entropy T*S EENTRO = -0.03227001
eigenvalues EBANDS = -1195.74478603
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70949106 eV
energy without entropy = -59.67722105 energy(sigma->0) = -59.69873439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.4382745E-03 (-0.2504571E-04)
number of electron 75.9999794 magnetization
augmentation part 11.1556439 magnetization
Broyden mixing:
rms(total) = 0.63939E-01 rms(broyden)= 0.63902E-01
rms(prec ) = 0.94474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
5.5826 2.5406 2.1722 2.1722 1.0367 1.0367 1.0358 0.8025 0.8025 0.6599
0.6599 0.3517 0.3517 0.3859 0.2261 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7321.88468417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58262295
PAW double counting = 8778.63628531 -8790.66297207
entropy T*S EENTRO = -0.03761651
eigenvalues EBANDS = -1195.76394529
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70905279 eV
energy without entropy = -59.67143627 energy(sigma->0) = -59.69651395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.1182993E-02 (-0.2537700E-03)
number of electron 75.9999795 magnetization
augmentation part 11.1460453 magnetization
Broyden mixing:
rms(total) = 0.23277E-01 rms(broyden)= 0.22123E-01
rms(prec ) = 0.33023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
5.7556 2.6337 2.1057 2.1057 1.2225 1.2225 1.1685 0.8557 0.8557 0.7160
0.6695 0.6695 0.3517 0.3517 0.3859 0.2261 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7321.87549260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58249979
PAW double counting = 8778.08615797 -8790.11057251
entropy T*S EENTRO = -0.05217964
eigenvalues EBANDS = -1195.76190579
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71023578 eV
energy without entropy = -59.65805614 energy(sigma->0) = -59.69284257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2016143E-02 (-0.2741099E-04)
number of electron 75.9999794 magnetization
augmentation part 11.1486536 magnetization
Broyden mixing:
rms(total) = 0.36405E-02 rms(broyden)= 0.35536E-02
rms(prec ) = 0.43946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
5.9599 2.5075 2.3640 2.3640 1.6370 1.0334 1.0334 0.9842 0.9842 0.7602
0.7602 0.6435 0.6435 0.3517 0.3517 0.3859 0.2261 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7321.87497289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58124467
PAW double counting = 8777.89990676 -8789.92397342
entropy T*S EENTRO = -0.04791686
eigenvalues EBANDS = -1195.76779718
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71225192 eV
energy without entropy = -59.66433507 energy(sigma->0) = -59.69627964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 678
total energy-change (2. order) :-0.3656870E-03 (-0.5132831E-04)
number of electron 75.9999795 magnetization
augmentation part 11.1446422 magnetization
Broyden mixing:
rms(total) = 0.33609E-01 rms(broyden)= 0.33498E-01
rms(prec ) = 0.50190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
5.8631 2.9586 2.2405 2.2405 2.1810 1.1273 1.1273 0.9703 0.9514 0.8065
0.8065 0.6535 0.6535 0.5527 0.3517 0.3517 0.3859 0.2261 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7321.87627346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58177253
PAW double counting = 8777.80974880 -8789.83376332
entropy T*S EENTRO = -0.05346254
eigenvalues EBANDS = -1195.76189662
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71261761 eV
energy without entropy = -59.65915507 energy(sigma->0) = -59.69479676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.4077260E-03 (-0.1698225E-04)
number of electron 75.9999795 magnetization
augmentation part 11.1471538 magnetization
Broyden mixing:
rms(total) = 0.11105E-01 rms(broyden)= 0.11030E-01
rms(prec ) = 0.16200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
5.9221 2.9212 2.6764 2.6764 2.2024 1.1848 1.1848 1.1301 0.9658 0.9658
0.7460 0.7460 0.7831 0.6324 0.6324 0.3517 0.3517 0.3859 0.2261 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7321.88349800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58198647
PAW double counting = 8778.03994303 -8790.06454852
entropy T*S EENTRO = -0.04935957
eigenvalues EBANDS = -1195.75799029
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71220988 eV
energy without entropy = -59.66285032 energy(sigma->0) = -59.69575670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.2794524E-03 (-0.1439239E-05)
number of electron 75.9999795 magnetization
augmentation part 11.1468838 magnetization
Broyden mixing:
rms(total) = 0.12495E-01 rms(broyden)= 0.12494E-01
rms(prec ) = 0.18639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
6.4688 3.2554 3.2554 2.6139 1.9724 1.5788 1.5788 1.0195 1.0195 1.0649
0.8699 0.7880 0.7880 0.6587 0.6587 0.3517 0.3517 0.3859 0.2261 0.1936
0.5574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7321.88925157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58219132
PAW double counting = 8778.17219639 -8790.19702082
entropy T*S EENTRO = -0.04946858
eigenvalues EBANDS = -1195.75239307
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71248934 eV
energy without entropy = -59.66302076 energy(sigma->0) = -59.69599981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.4288870E-04 (-0.2355405E-05)
number of electron 75.9999795 magnetization
augmentation part 11.1478028 magnetization
Broyden mixing:
rms(total) = 0.40782E-02 rms(broyden)= 0.40138E-02
rms(prec ) = 0.59756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
7.3566 3.8998 2.5520 2.4577 2.4577 2.1234 1.1392 1.1392 1.0835 1.0835
0.9119 0.9119 0.7763 0.7763 0.6481 0.6481 0.6370 0.3517 0.3517 0.3859
0.2261 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7321.89360045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58222564
PAW double counting = 8778.31225306 -8790.33737599
entropy T*S EENTRO = -0.04789520
eigenvalues EBANDS = -1195.74939628
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71253223 eV
energy without entropy = -59.66463703 energy(sigma->0) = -59.69656716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.6412677E-04 (-0.6661558E-06)
number of electron 75.9999795 magnetization
augmentation part 11.1481937 magnetization
Broyden mixing:
rms(total) = 0.86288E-03 rms(broyden)= 0.75965E-03
rms(prec ) = 0.10158E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4564
7.3971 3.7316 2.6045 2.6045 2.6709 2.1139 1.5789 1.1322 1.1322 0.9823
0.8805 0.8427 0.8427 0.7849 0.7849 0.1936 0.2261 0.3517 0.3517 0.3859
0.6493 0.6493 0.6044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7321.89358736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58213241
PAW double counting = 8778.33992353 -8790.36502789
entropy T*S EENTRO = -0.04734609
eigenvalues EBANDS = -1195.74994795
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71259635 eV
energy without entropy = -59.66525026 energy(sigma->0) = -59.69681432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.1785270E-04 (-0.1290259E-06)
number of electron 75.9999795 magnetization
augmentation part 11.1482940 magnetization
Broyden mixing:
rms(total) = 0.35570E-03 rms(broyden)= 0.32069E-03
rms(prec ) = 0.44274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
7.7309 3.8564 2.7742 2.7742 2.5304 2.4446 1.7634 1.4607 1.1365 1.1365
0.9845 0.9845 0.8646 0.8646 0.7577 0.7577 0.1936 0.2261 0.3517 0.3517
0.3859 0.6507 0.6507 0.6115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7321.89288580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58206686
PAW double counting = 8778.30800711 -8790.33312395
entropy T*S EENTRO = -0.04725620
eigenvalues EBANDS = -1195.75067921
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71261420 eV
energy without entropy = -59.66535800 energy(sigma->0) = -59.69686214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.5768876E-05 (-0.3913449E-07)
number of electron 75.9999795 magnetization
augmentation part 11.1482940 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.68875321
-Hartree energ DENC = -7321.89136396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58197697
PAW double counting = 8778.27861653 -8790.30372006
entropy T*S EENTRO = -0.04725908
eigenvalues EBANDS = -1195.75212736
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71261997 eV
energy without entropy = -59.66536090 energy(sigma->0) = -59.69686695
--------------------------------------------------------------------------------------------------------
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 -96.7048 2 -95.8227 3 -77.5169 4 -86.6187 5 -86.6775
6 -86.6608 7 -85.1335 8 -85.1432 9 -88.6701 10 -85.2261
11 -85.9288 12 -83.3341
E-fermi : -7.1950 XC(G=0): -2.2082 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4371 2.00000
2 -31.2927 2.00000
3 -30.6436 2.00000
4 -30.6107 2.00000
5 -30.2502 2.00000
6 -29.4978 2.00000
7 -29.1459 2.00000
8 -28.9582 2.00000
9 -26.1587 2.00000
10 -21.0077 2.00000
11 -15.3432 2.00000
12 -13.9469 2.00000
13 -13.8959 2.00000
14 -13.5306 2.00000
15 -13.2582 2.00000
16 -12.8421 2.00000
17 -12.7196 2.00000
18 -12.0687 2.00000
19 -11.8196 2.00000
20 -11.6526 2.00000
21 -11.5739 2.00000
22 -11.5017 2.00000
23 -11.4541 2.00000
24 -11.0047 2.00000
25 -10.8942 2.00000
26 -10.6690 2.00000
27 -10.5195 2.00000
28 -10.4706 2.00000
29 -10.1654 2.00000
30 -10.0645 2.00000
31 -9.9142 2.00000
32 -9.2440 2.00000
33 -9.2124 2.00000
34 -8.9684 2.00000
35 -7.9474 2.00000
36 -7.5648 2.02523
37 -7.3320 1.90889
38 -7.2878 1.69966
39 -7.1097 0.34575
40 -1.6270 0.00000
41 -1.1541 0.00000
42 -0.1463 0.00000
43 0.8158 0.00000
44 0.9928 0.00000
45 1.1846 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.4383 2.00000
2 -31.2942 2.00000
3 -30.6448 2.00000
4 -30.6119 2.00000
5 -30.2513 2.00000
6 -29.4990 2.00000
7 -29.1473 2.00000
8 -28.9600 2.00000
9 -26.1602 2.00000
10 -21.0082 2.00000
11 -15.3438 2.00000
12 -13.9480 2.00000
13 -13.8967 2.00000
14 -13.5316 2.00000
15 -13.2590 2.00000
16 -12.8431 2.00000
17 -12.7207 2.00000
18 -12.0699 2.00000
19 -11.8206 2.00000
20 -11.6537 2.00000
21 -11.5751 2.00000
22 -11.5029 2.00000
23 -11.4558 2.00000
24 -11.0063 2.00000
25 -10.8956 2.00000
26 -10.6704 2.00000
27 -10.5209 2.00000
28 -10.4720 2.00000
29 -10.1664 2.00000
30 -10.0660 2.00000
31 -9.9153 2.00000
32 -9.2459 2.00000
33 -9.2141 2.00000
34 -8.9702 2.00000
35 -7.9491 2.00000
36 -7.5666 2.02459
37 -7.3334 1.91423
38 -7.2895 1.70932
39 -7.1114 0.35621
40 -1.6449 0.00000
41 -1.1158 0.00000
42 -0.1331 0.00000
43 0.7332 0.00000
44 0.8783 0.00000
45 1.2867 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.4384 2.00000
2 -31.2938 2.00000
3 -30.6452 2.00000
4 -30.6120 2.00000
5 -30.2513 2.00000
6 -29.4993 2.00000
7 -29.1473 2.00000
8 -28.9597 2.00000
9 -26.1602 2.00000
10 -21.0081 2.00000
11 -15.3439 2.00000
12 -13.9468 2.00000
13 -13.8970 2.00000
14 -13.5335 2.00000
15 -13.2591 2.00000
16 -12.8418 2.00000
17 -12.7212 2.00000
18 -12.0694 2.00000
19 -11.8217 2.00000
20 -11.6558 2.00000
21 -11.5700 2.00000
22 -11.5026 2.00000
23 -11.4552 2.00000
24 -11.0075 2.00000
25 -10.8954 2.00000
26 -10.6758 2.00000
27 -10.5204 2.00000
28 -10.4725 2.00000
29 -10.1659 2.00000
30 -10.0663 2.00000
31 -9.9121 2.00000
32 -9.2456 2.00000
33 -9.2134 2.00000
34 -8.9709 2.00000
35 -7.9503 2.00000
36 -7.5666 2.02461
37 -7.3334 1.91413
38 -7.2889 1.70603
39 -7.1121 0.36084
40 -1.6249 0.00000
41 -1.0112 0.00000
42 -0.4513 0.00000
43 0.9504 0.00000
44 1.0955 0.00000
45 1.3861 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.4383 2.00000
2 -31.2943 2.00000
3 -30.6448 2.00000
4 -30.6120 2.00000
5 -30.2517 2.00000
6 -29.4991 2.00000
7 -29.1472 2.00000
8 -28.9595 2.00000
9 -26.1602 2.00000
10 -21.0081 2.00000
11 -15.3440 2.00000
12 -13.9477 2.00000
13 -13.8966 2.00000
14 -13.5316 2.00000
15 -13.2594 2.00000
16 -12.8429 2.00000
17 -12.7207 2.00000
18 -12.0698 2.00000
19 -11.8207 2.00000
20 -11.6537 2.00000
21 -11.5753 2.00000
22 -11.5030 2.00000
23 -11.4554 2.00000
24 -11.0063 2.00000
25 -10.8958 2.00000
26 -10.6700 2.00000
27 -10.5212 2.00000
28 -10.4723 2.00000
29 -10.1667 2.00000
30 -10.0657 2.00000
31 -9.9157 2.00000
32 -9.2458 2.00000
33 -9.2141 2.00000
34 -8.9700 2.00000
35 -7.9493 2.00000
36 -7.5664 2.02467
37 -7.3335 1.91452
38 -7.2894 1.70885
39 -7.1120 0.36049
40 -1.6296 0.00000
41 -1.1236 0.00000
42 -0.1318 0.00000
43 0.5814 0.00000
44 1.0004 0.00000
45 1.2894 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.4383 2.00000
2 -31.2941 2.00000
3 -30.6447 2.00000
4 -30.6119 2.00000
5 -30.2513 2.00000
6 -29.4993 2.00000
7 -29.1471 2.00000
8 -28.9596 2.00000
9 -26.1601 2.00000
10 -21.0080 2.00000
11 -15.3441 2.00000
12 -13.9467 2.00000
13 -13.8970 2.00000
14 -13.5336 2.00000
15 -13.2593 2.00000
16 -12.8415 2.00000
17 -12.7208 2.00000
18 -12.0692 2.00000
19 -11.8216 2.00000
20 -11.6558 2.00000
21 -11.5700 2.00000
22 -11.5030 2.00000
23 -11.4554 2.00000
24 -11.0074 2.00000
25 -10.8951 2.00000
26 -10.6755 2.00000
27 -10.5204 2.00000
28 -10.4721 2.00000
29 -10.1655 2.00000
30 -10.0661 2.00000
31 -9.9123 2.00000
32 -9.2456 2.00000
33 -9.2133 2.00000
34 -8.9711 2.00000
35 -7.9500 2.00000
36 -7.5669 2.02450
37 -7.3334 1.91421
38 -7.2889 1.70575
39 -7.1118 0.35885
40 -1.6387 0.00000
41 -0.9787 0.00000
42 -0.4142 0.00000
43 0.9229 0.00000
44 0.9976 0.00000
45 1.2302 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.4382 2.00000
2 -31.2939 2.00000
3 -30.6449 2.00000
4 -30.6120 2.00000
5 -30.2515 2.00000
6 -29.4989 2.00000
7 -29.1474 2.00000
8 -28.9594 2.00000
9 -26.1601 2.00000
10 -21.0081 2.00000
11 -15.3439 2.00000
12 -13.9467 2.00000
13 -13.8970 2.00000
14 -13.5332 2.00000
15 -13.2592 2.00000
16 -12.8414 2.00000
17 -12.7210 2.00000
18 -12.0693 2.00000
19 -11.8215 2.00000
20 -11.6561 2.00000
21 -11.5695 2.00000
22 -11.5026 2.00000
23 -11.4551 2.00000
24 -11.0078 2.00000
25 -10.8951 2.00000
26 -10.6755 2.00000
27 -10.5205 2.00000
28 -10.4725 2.00000
29 -10.1658 2.00000
30 -10.0662 2.00000
31 -9.9120 2.00000
32 -9.2456 2.00000
33 -9.2134 2.00000
34 -8.9711 2.00000
35 -7.9503 2.00000
36 -7.5667 2.02457
37 -7.3333 1.91363
38 -7.2888 1.70541
39 -7.1121 0.36111
40 -1.6248 0.00000
41 -0.9842 0.00000
42 -0.4198 0.00000
43 0.7493 0.00000
44 1.1717 0.00000
45 1.2197 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.4382 2.00000
2 -31.2941 2.00000
3 -30.6447 2.00000
4 -30.6120 2.00000
5 -30.2518 2.00000
6 -29.4989 2.00000
7 -29.1469 2.00000
8 -28.9597 2.00000
9 -26.1601 2.00000
10 -21.0082 2.00000
11 -15.3439 2.00000
12 -13.9477 2.00000
13 -13.8965 2.00000
14 -13.5315 2.00000
15 -13.2591 2.00000
16 -12.8431 2.00000
17 -12.7206 2.00000
18 -12.0697 2.00000
19 -11.8206 2.00000
20 -11.6534 2.00000
21 -11.5753 2.00000
22 -11.5028 2.00000
23 -11.4557 2.00000
24 -11.0063 2.00000
25 -10.8956 2.00000
26 -10.6699 2.00000
27 -10.5213 2.00000
28 -10.4726 2.00000
29 -10.1664 2.00000
30 -10.0656 2.00000
31 -9.9157 2.00000
32 -9.2455 2.00000
33 -9.2137 2.00000
34 -8.9698 2.00000
35 -7.9492 2.00000
36 -7.5664 2.02467
37 -7.3334 1.91397
38 -7.2895 1.70921
39 -7.1120 0.36026
40 -1.6434 0.00000
41 -1.0877 0.00000
42 -0.1188 0.00000
43 0.6807 0.00000
44 0.8791 0.00000
45 1.1745 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.4373 2.00000
2 -31.2932 2.00000
3 -30.6437 2.00000
4 -30.6108 2.00000
5 -30.2505 2.00000
6 -29.4978 2.00000
7 -29.1462 2.00000
8 -28.9586 2.00000
9 -26.1590 2.00000
10 -21.0078 2.00000
11 -15.3434 2.00000
12 -13.9460 2.00000
13 -13.8965 2.00000
14 -13.5324 2.00000
15 -13.2581 2.00000
16 -12.8406 2.00000
17 -12.7201 2.00000
18 -12.0688 2.00000
19 -11.8209 2.00000
20 -11.6550 2.00000
21 -11.5688 2.00000
22 -11.5017 2.00000
23 -11.4546 2.00000
24 -11.0065 2.00000
25 -10.8941 2.00000
26 -10.6747 2.00000
27 -10.5194 2.00000
28 -10.4711 2.00000
29 -10.1645 2.00000
30 -10.0656 2.00000
31 -9.9112 2.00000
32 -9.2442 2.00000
33 -9.2119 2.00000
34 -8.9696 2.00000
35 -7.9492 2.00000
36 -7.5657 2.02493
37 -7.3322 1.90972
38 -7.2877 1.69855
39 -7.1108 0.35262
40 -1.6355 0.00000
41 -0.9536 0.00000
42 -0.3862 0.00000
43 0.8194 0.00000
44 1.0847 0.00000
45 1.2813 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
19.965 27.865 0.002 0.000 -0.003 0.004 0.000 -0.006
27.865 38.895 0.003 0.000 -0.004 0.005 0.000 -0.008
0.002 0.003 4.395 -0.000 0.002 8.203 -0.000 0.004
0.000 0.000 -0.000 4.398 -0.000 -0.000 8.208 -0.000
-0.003 -0.004 0.002 -0.000 4.397 0.004 -0.000 8.207
0.004 0.005 8.203 -0.000 0.004 15.318 -0.001 0.007
0.000 0.000 -0.000 8.208 -0.000 -0.001 15.327 -0.000
-0.006 -0.008 0.004 -0.000 8.207 0.007 -0.000 15.325
total augmentation occupancy for first ion, spin component: 1
12.760 -6.944 1.335 0.199 -0.892 -0.540 -0.078 0.361
-6.944 4.034 -0.897 -0.124 0.611 0.339 0.046 -0.231
1.335 -0.897 4.708 -0.048 0.952 -1.491 0.019 -0.413
0.199 -0.124 -0.048 6.585 -0.003 0.019 -2.275 0.002
-0.892 0.611 0.952 -0.003 6.187 -0.414 0.002 -2.091
-0.540 0.339 -1.491 0.019 -0.414 0.504 -0.007 0.171
-0.078 0.046 0.019 -2.275 0.002 -0.007 0.821 -0.002
0.361 -0.231 -0.413 0.002 -2.091 0.171 -0.002 0.744
------------------------ 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 68.33180 2952.23981 -1317.88758 55.91060 49.37391 -261.93058
Hartree 1924.13690 4705.29799 692.44596 -20.33800 77.80587 -168.91069
E(xc) -406.89933 -407.54953 -407.75601 0.11334 -0.14620 -0.41936
Local -3071.49241 -8762.69793 -457.12783 -14.51364 -128.46570 415.89277
n-local -306.58263 -307.33337 -300.95464 2.96334 0.90054 -0.04305
augment 150.53368 152.81735 149.74247 -2.49236 0.48325 1.61688
Kinetic 1608.77794 1636.38227 1609.99896 -20.14169 0.25357 13.59761
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.1154285 -10.7647774 -11.4600290 1.5015859 0.2052421 -0.1964144
in kB -21.0132423 -17.2470823 -18.3609987 2.4058069 0.3288342 -0.3146907
external PRESSURE = -18.8737744 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
-----------------------------------------------------------------------------------------------
0.293E+02 -.277E+02 -.119E+02 -.289E+02 0.280E+02 0.121E+02 -.163E+00 -.328E+00 -.492E+00 0.267E-02 -.313E-02 0.485E-03
-.519E+01 0.673E+02 0.201E+01 -.191E+01 -.681E+02 -.173E+01 0.741E+01 0.661E+00 0.214E-01 -.287E-02 0.311E-02 0.780E-05
0.688E+01 0.400E+02 -.190E+03 -.194E+02 -.662E+02 0.212E+03 0.126E+02 0.263E+02 -.224E+02 -.616E-03 0.288E-02 -.164E-02
0.331E+02 -.176E+03 0.354E+03 -.288E+02 0.196E+03 -.402E+03 -.429E+01 -.201E+02 0.474E+02 0.140E-02 -.362E-02 0.217E-02
-.948E+02 -.213E+03 -.303E+03 0.114E+03 0.244E+03 0.339E+03 -.197E+02 -.308E+02 -.360E+02 0.865E-03 -.590E-02 -.152E-02
0.391E+03 -.409E+02 -.102E+03 -.441E+03 0.281E+02 0.114E+03 0.501E+02 0.128E+02 -.116E+02 0.408E-02 -.137E-02 -.177E-03
0.337E+03 -.427E+02 -.182E+03 -.367E+03 0.697E+02 0.200E+03 0.297E+02 -.272E+02 -.182E+02 0.223E-02 0.493E-02 -.317E-03
-.131E+02 0.215E+03 -.347E+03 0.222E+02 -.243E+03 0.385E+03 -.911E+01 0.277E+02 -.384E+02 -.508E-02 0.888E-03 0.289E-02
-.467E+03 -.125E+03 0.109E+03 0.513E+03 0.136E+03 -.132E+03 -.460E+02 -.112E+02 0.236E+02 -.115E-01 -.132E-02 0.551E-02
0.250E+03 0.217E+03 0.281E+03 -.278E+03 -.243E+03 -.312E+03 0.277E+02 0.254E+02 0.313E+02 -.191E-02 0.928E-03 -.796E-03
-.123E+03 -.459E+02 0.365E+03 0.146E+03 0.700E+02 -.392E+03 -.231E+02 -.238E+02 0.275E+02 -.471E-02 0.110E-01 0.173E-02
-.358E+03 0.149E+03 0.228E+02 0.369E+03 -.151E+03 -.227E+02 -.119E+02 0.250E+01 -.145E+00 -.108E-02 0.231E-02 0.611E-04
-----------------------------------------------------------------------------------------------
-.133E+02 0.180E+02 -.269E+01 0.000E+00 -.568E-13 0.405E-12 0.133E+02 -.180E+02 0.270E+01 -.166E-01 0.107E-01 0.840E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07268 7.70257 5.42550 0.240345 -0.043624 -0.258352
3.28338 3.50458 5.05435 0.315016 -0.211372 0.296484
4.22079 6.24484 5.61172 0.109474 0.154363 0.048680
3.20947 8.30915 3.97254 -0.040274 -0.056813 0.166716
3.68676 8.64447 6.53568 -0.015349 0.132869 0.014944
1.58925 7.33507 5.76861 -0.113738 -0.085586 0.026102
2.25285 4.58758 5.70346 0.249797 -0.231894 -0.133015
3.55711 2.58736 6.33712 -0.073380 0.184383 -0.164850
5.35071 6.65250 4.98656 0.083056 0.082727 0.060114
2.40608 2.65583 4.03341 0.313467 -0.218956 0.011468
4.07503 4.53738 4.06649 -0.144701 0.279974 0.048183
5.53994 2.96618 4.97729 -0.923713 0.013929 -0.116474
-----------------------------------------------------------------------------------
total drift: -0.026314 -0.019811 0.015107
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.7126199736 eV
energy without entropy= -59.6653608980 energy(sigma->0) = -59.69686695
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.635 0.941 0.489 2.065
2 0.594 0.884 0.492 1.970
3 1.100 1.771 0.028 2.899
4 1.477 3.741 0.006 5.224
5 1.478 3.739 0.006 5.223
6 1.478 3.744 0.007 5.229
7 1.473 3.748 0.005 5.226
8 1.477 3.739 0.006 5.222
9 1.498 3.627 0.015 5.140
10 1.474 3.750 0.006 5.230
11 1.482 3.718 0.005 5.206
12 1.490 3.597 0.001 5.088
--------------------------------------------------
tot 15.66 37.00 1.07 53.72
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 199.751
User time (sec): 198.643
System time (sec): 1.108
Elapsed time (sec): 199.876
Maximum memory used (kb): 916904.
Average memory used (kb): N/A
Minor page faults: 213142
Major page faults: 0
Voluntary context switches: 2779