./iterations/neb0_image06_iter74_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 03:09:46
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 0.306 0.770 0.540- 6 1.57 4 1.58 5 1.58 3 1.86
2 0.331 0.349 0.507- 8 1.59 10 1.59 11 1.63 7 1.63
3 0.420 0.623 0.555- 9 1.35 1 1.86
4 0.317 0.836 0.397- 1 1.58
5 0.373 0.856 0.654- 1 1.58
6 0.157 0.739 0.575- 1 1.57
7 0.230 0.457 0.575- 2 1.63
8 0.355 0.253 0.631- 2 1.59
9 0.534 0.664 0.495- 3 1.35
10 0.240 0.273 0.402- 2 1.59
11 0.410 0.454 0.411- 2 1.63
12 0.552 0.301 0.506-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.306051640 0.769694830 0.539818830
0.331432740 0.349163680 0.507081460
0.419747300 0.622679010 0.554705690
0.316501010 0.835540110 0.397059530
0.373446500 0.856023270 0.654017500
0.156500930 0.738589780 0.574938830
0.229506100 0.456838360 0.575197650
0.354973940 0.252949600 0.631362380
0.533967090 0.663663930 0.494828030
0.239572870 0.272626880 0.402051920
0.410454750 0.454089230 0.410512660
0.552248860 0.300893110 0.505696280
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)
0.30605164 0.76969483 0.53981883
0.33143274 0.34916368 0.50708146
0.41974730 0.62267901 0.55470569
0.31650101 0.83554011 0.39705953
0.37344650 0.85602327 0.65401750
0.15650093 0.73858978 0.57493883
0.22950610 0.45683836 0.57519765
0.35497394 0.25294960 0.63136238
0.53396709 0.66366393 0.49482803
0.23957287 0.27262688 0.40205192
0.41045475 0.45408923 0.41051266
0.55224886 0.30089311 0.50569628
position of ions in cartesian coordinates (Angst):
3.06051640 7.69694830 5.39818830
3.31432740 3.49163680 5.07081460
4.19747300 6.22679010 5.54705690
3.16501010 8.35540110 3.97059530
3.73446500 8.56023270 6.54017500
1.56500930 7.38589780 5.74938830
2.29506100 4.56838360 5.75197650
3.54973940 2.52949600 6.31362380
5.33967090 6.63663930 4.94828030
2.39572870 2.72626880 4.02051920
4.10454750 4.54089230 4.10512660
5.52248860 3.00893110 5.05696280
--------------------------------------------------------------------------------------------------------
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 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. 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 2277
Maximum index for augmentation-charges 4059 (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) : 0.7901369E+03 (-0.2593398E+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 = 1743.75577655
-Hartree energ DENC = -7245.96968882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88104608
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00367040
eigenvalues EBANDS = -455.34046492
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.13686714 eV
energy without entropy = 790.14053755 energy(sigma->0) = 790.13809061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6884083E+03 (-0.6711891E+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 = 1743.75577655
-Hartree energ DENC = -7245.96968882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88104608
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00499833
eigenvalues EBANDS = -1143.75738602
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.72861477 eV
energy without entropy = 101.72361645 energy(sigma->0) = 101.72694867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 838
total energy-change (2. order) :-0.1635346E+03 (-0.1629886E+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 = 1743.75577655
-Hartree energ DENC = -7245.96968882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88104608
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00960618
eigenvalues EBANDS = -1307.29654694
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.80593830 eV
energy without entropy = -61.81554448 energy(sigma->0) = -61.80914036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4582620E+01 (-0.4546244E+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 = 1743.75577655
-Hartree energ DENC = -7245.96968882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88104608
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162918
eigenvalues EBANDS = -1311.88118979
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.38855814 eV
energy without entropy = -66.40018732 energy(sigma->0) = -66.39243453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) :-0.9863715E-01 (-0.9848445E-01)
number of electron 75.9999717 magnetization
augmentation part 12.0791906 magnetization
Broyden mixing:
rms(total) = 0.20146E+01 rms(broyden)= 0.20111E+01
rms(prec ) = 0.24405E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7245.96968882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88104608
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1311.97979407
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.48719529 eV
energy without entropy = -66.49879161 energy(sigma->0) = -66.49106073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) : 0.4081930E+01 (-0.5701406E+01)
number of electron 75.9999719 magnetization
augmentation part 10.9809177 magnetization
Broyden mixing:
rms(total) = 0.21702E+01 rms(broyden)= 0.21624E+01
rms(prec ) = 0.28602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4679
0.4679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7347.43966920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70304480
PAW double counting = 6493.70324184 -6508.61644521
entropy T*S EENTRO = 0.00597271
eigenvalues EBANDS = -1210.24969034
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.40526505 eV
energy without entropy = -62.41123777 energy(sigma->0) = -62.40725596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.6895011E+00 (-0.8120223E+01)
number of electron 75.9999728 magnetization
augmentation part 11.2956273 magnetization
Broyden mixing:
rms(total) = 0.10393E+01 rms(broyden)= 0.10285E+01
rms(prec ) = 0.13342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8171
1.3177 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7345.93848912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55008904
PAW double counting = 6903.79260173 -6917.79897459
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1211.82086797
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.71576399 eV
energy without entropy = -61.72736058 energy(sigma->0) = -61.71962952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 950
total energy-change (2. order) : 0.1149124E+01 (-0.1070993E+00)
number of electron 75.9999731 magnetization
augmentation part 11.2147362 magnetization
Broyden mixing:
rms(total) = 0.65191E+00 rms(broyden)= 0.65117E+00
rms(prec ) = 0.92191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
0.3383 1.0106 2.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7356.78594972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26797559
PAW double counting = 7929.45455343 -7942.66599588
entropy T*S EENTRO = 0.01159664
eigenvalues EBANDS = -1201.33710009
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56663969 eV
energy without entropy = -60.57823633 energy(sigma->0) = -60.57050523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.4339378E+00 (-0.7138846E+00)
number of electron 75.9999720 magnetization
augmentation part 11.0063043 magnetization
Broyden mixing:
rms(total) = 0.15204E+01 rms(broyden)= 0.15135E+01
rms(prec ) = 0.22267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8507
1.9745 1.0163 0.3334 0.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7360.86831589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70521448
PAW double counting = 8799.51488348 -8811.77296196
entropy T*S EENTRO = -0.08743683
eigenvalues EBANDS = -1198.11236548
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13270185 eV
energy without entropy = -60.04526503 energy(sigma->0) = -60.10355625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) : 0.5298147E+00 (-0.4555160E+00)
number of electron 75.9999734 magnetization
augmentation part 11.1862312 magnetization
Broyden mixing:
rms(total) = 0.34487E+00 rms(broyden)= 0.32266E+00
rms(prec ) = 0.50977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
1.9939 1.0991 0.7981 0.3242 0.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7360.98225537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73676491
PAW double counting = 8765.26831755 -8777.54272802
entropy T*S EENTRO = 0.05661467
eigenvalues EBANDS = -1197.62788122
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.60288715 eV
energy without entropy = -59.65950182 energy(sigma->0) = -59.62175871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 881
total energy-change (2. order) :-0.8610447E-01 (-0.2799391E-01)
number of electron 75.9999729 magnetization
augmentation part 11.1100502 magnetization
Broyden mixing:
rms(total) = 0.41923E+00 rms(broyden)= 0.41684E+00
rms(prec ) = 0.57476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8496
1.8956 1.2419 0.7523 0.7523 0.3204 0.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7361.26457397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70816983
PAW double counting = 8820.79727949 -8832.95139237
entropy T*S EENTRO = -0.07349844
eigenvalues EBANDS = -1197.39325650
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68899162 eV
energy without entropy = -59.61549318 energy(sigma->0) = -59.66449214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2162900E+00 (-0.1647572E+00)
number of electron 75.9999732 magnetization
augmentation part 11.2106384 magnetization
Broyden mixing:
rms(total) = 0.41580E+00 rms(broyden)= 0.41245E+00
rms(prec ) = 0.63504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9141
2.2044 1.3776 1.1466 0.6071 0.6071 0.3207 0.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7361.40745207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68933998
PAW double counting = 8807.28385623 -8819.40726269
entropy T*S EENTRO = 0.04028670
eigenvalues EBANDS = -1197.59233007
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.90528158 eV
energy without entropy = -59.94556828 energy(sigma->0) = -59.91871048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1052052E+00 (-0.1362848E-01)
number of electron 75.9999732 magnetization
augmentation part 11.1981300 magnetization
Broyden mixing:
rms(total) = 0.39696E+00 rms(broyden)= 0.39680E+00
rms(prec ) = 0.60400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9253
2.3092 1.7407 1.0332 0.6115 0.6115 0.6406 0.3209 0.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.90074706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79320831
PAW double counting = 8851.87982914 -8863.96729918
entropy T*S EENTRO = 0.03789444
eigenvalues EBANDS = -1196.13124237
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.80007638 eV
energy without entropy = -59.83797082 energy(sigma->0) = -59.81270786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.1143019E+00 (-0.5267099E-02)
number of electron 75.9999734 magnetization
augmentation part 11.1905015 magnetization
Broyden mixing:
rms(total) = 0.35990E+00 rms(broyden)= 0.35983E+00
rms(prec ) = 0.54680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9110
2.3020 1.9307 1.0541 0.6496 0.6496 0.5786 0.5786 0.3207 0.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7363.06429779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82104815
PAW double counting = 8848.99588038 -8861.05806369
entropy T*S EENTRO = 0.04972475
eigenvalues EBANDS = -1195.91834659
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68577445 eV
energy without entropy = -59.73549920 energy(sigma->0) = -59.70234937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2357222E-01 (-0.7389967E-03)
number of electron 75.9999733 magnetization
augmentation part 11.1817371 magnetization
Broyden mixing:
rms(total) = 0.26962E+00 rms(broyden)= 0.26951E+00
rms(prec ) = 0.41174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0146
2.3673 2.3673 1.1392 0.6756 0.6756 0.9503 0.7573 0.7573 0.3207 0.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.91168737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81546780
PAW double counting = 8835.13724433 -8847.19136169
entropy T*S EENTRO = 0.02476606
eigenvalues EBANDS = -1196.02491170
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66220224 eV
energy without entropy = -59.68696830 energy(sigma->0) = -59.67045759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) : 0.3724634E-02 (-0.8128476E-02)
number of electron 75.9999728 magnetization
augmentation part 11.1314707 magnetization
Broyden mixing:
rms(total) = 0.19228E+00 rms(broyden)= 0.18841E+00
rms(prec ) = 0.26974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9645
2.4164 2.2228 1.0666 0.9476 0.9476 0.7027 0.7027 0.5737 0.5737 0.3207
0.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.65913622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80420259
PAW double counting = 8809.79122502 -8821.84644666
entropy T*S EENTRO = -0.06654636
eigenvalues EBANDS = -1196.17005632
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65847760 eV
energy without entropy = -59.59193125 energy(sigma->0) = -59.63629549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 793
total energy-change (2. order) :-0.8071911E-02 (-0.1701994E-02)
number of electron 75.9999731 magnetization
augmentation part 11.1534115 magnetization
Broyden mixing:
rms(total) = 0.41889E-01 rms(broyden)= 0.40987E-01
rms(prec ) = 0.50981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9621
2.5491 2.1129 1.2289 1.0354 1.0354 0.6882 0.6882 0.1350 0.3207 0.5735
0.5735 0.6039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.62372390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79254186
PAW double counting = 8813.22069975 -8825.27194817
entropy T*S EENTRO = -0.03518750
eigenvalues EBANDS = -1196.23721189
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66654952 eV
energy without entropy = -59.63136201 energy(sigma->0) = -59.65482035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 913
total energy-change (2. order) :-0.6815583E-02 (-0.4741129E-03)
number of electron 75.9999731 magnetization
augmentation part 11.1639764 magnetization
Broyden mixing:
rms(total) = 0.10182E+00 rms(broyden)= 0.10138E+00
rms(prec ) = 0.15370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
2.5083 2.5083 1.9422 1.0391 1.0391 0.6690 0.6690 0.8324 0.5962 0.5962
0.1350 0.3207 0.4790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.50744662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78374597
PAW double counting = 8816.54187478 -8828.59194867
entropy T*S EENTRO = -0.01982990
eigenvalues EBANDS = -1196.36804099
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67336510 eV
energy without entropy = -59.65353520 energy(sigma->0) = -59.66675513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1003
total energy-change (2. order) : 0.6106819E-04 (-0.1380700E-03)
number of electron 75.9999731 magnetization
augmentation part 11.1587288 magnetization
Broyden mixing:
rms(total) = 0.51310E-01 rms(broyden)= 0.51217E-01
rms(prec ) = 0.76365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
3.9322 2.2237 2.2237 1.6119 1.0828 0.6844 0.6844 0.8520 0.1350 0.3207
0.6142 0.6142 0.5457 0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.27608976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77390827
PAW double counting = 8817.54225079 -8829.59247830
entropy T*S EENTRO = -0.03311705
eigenvalues EBANDS = -1196.57605831
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67330403 eV
energy without entropy = -59.64018698 energy(sigma->0) = -59.66226501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 947
total energy-change (2. order) :-0.2530950E-01 (-0.9489911E-02)
number of electron 75.9999726 magnetization
augmentation part 11.1090433 magnetization
Broyden mixing:
rms(total) = 0.39970E+00 rms(broyden)= 0.39802E+00
rms(prec ) = 0.59960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
4.0926 2.2661 2.2661 1.6589 1.0678 0.6820 0.6820 0.8785 0.6358 0.6358
0.3207 0.5028 0.5028 0.1350 0.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.06041126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76962349
PAW double counting = 8823.20632760 -8835.25040727
entropy T*S EENTRO = -0.10032779
eigenvalues EBANDS = -1196.75169863
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69861353 eV
energy without entropy = -59.59828574 energy(sigma->0) = -59.66517093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) : 0.3002392E-01 (-0.6118075E-03)
number of electron 75.9999728 magnetization
augmentation part 11.1203041 magnetization
Broyden mixing:
rms(total) = 0.29604E+00 rms(broyden)= 0.29603E+00
rms(prec ) = 0.44497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1384
4.5234 2.4124 2.3815 1.2057 1.2057 1.0530 0.6782 0.6782 0.5951 0.5951
0.1350 0.3207 0.7136 0.6210 0.6210 0.4753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.03258148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77960289
PAW double counting = 8826.95550079 -8838.99784145
entropy T*S EENTRO = -0.08682814
eigenvalues EBANDS = -1196.77472255
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66858961 eV
energy without entropy = -59.58176147 energy(sigma->0) = -59.63964690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1062481E-01 (-0.4072902E-02)
number of electron 75.9999731 magnetization
augmentation part 11.1530661 magnetization
Broyden mixing:
rms(total) = 0.24789E-01 rms(broyden)= 0.58884E-02
rms(prec ) = 0.70232E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1398
4.9388 2.5603 2.1117 1.2292 1.2292 0.9986 0.8110 0.8110 0.6358 0.6358
0.6508 0.6508 0.1350 0.3207 0.6037 0.6037 0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.08016057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77678016
PAW double counting = 8828.19827679 -8840.24307831
entropy T*S EENTRO = -0.04093415
eigenvalues EBANDS = -1196.75712905
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65796480 eV
energy without entropy = -59.61703065 energy(sigma->0) = -59.64432008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.1895662E-01 (-0.6981004E-04)
number of electron 75.9999731 magnetization
augmentation part 11.1515255 magnetization
Broyden mixing:
rms(total) = 0.15073E-01 rms(broyden)= 0.14602E-01
rms(prec ) = 0.21413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1603
5.3173 2.6133 2.0010 1.4399 1.0237 1.0237 1.0149 1.0149 0.6330 0.6330
0.6669 0.6669 0.1350 0.3207 0.6375 0.6375 0.6492 0.4565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.08136647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76561754
PAW double counting = 8825.52068390 -8837.56662374
entropy T*S EENTRO = -0.04361193
eigenvalues EBANDS = -1196.75990105
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67692142 eV
energy without entropy = -59.63330949 energy(sigma->0) = -59.66238411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.1603478E-02 (-0.7998013E-05)
number of electron 75.9999731 magnetization
augmentation part 11.1515711 magnetization
Broyden mixing:
rms(total) = 0.14637E-01 rms(broyden)= 0.14615E-01
rms(prec ) = 0.21564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
5.3460 2.7381 2.1625 1.7871 1.7871 1.1386 1.0662 0.8821 0.8821 0.1350
0.6397 0.6397 0.6503 0.6503 0.3207 0.7305 0.6258 0.6258 0.4582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.06115357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76344857
PAW double counting = 8824.27403259 -8836.32002490
entropy T*S EENTRO = -0.04376591
eigenvalues EBANDS = -1196.77934201
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67852490 eV
energy without entropy = -59.63475898 energy(sigma->0) = -59.66393626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.4634807E-03 (-0.5122454E-05)
number of electron 75.9999731 magnetization
augmentation part 11.1525445 magnetization
Broyden mixing:
rms(total) = 0.57009E-02 rms(broyden)= 0.55969E-02
rms(prec ) = 0.80361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
6.3957 3.5333 2.4776 2.0093 2.0093 0.9582 0.9582 0.9920 0.9920 0.1350
0.6341 0.6341 0.6596 0.6596 0.3207 0.8684 0.8042 0.6204 0.6204 0.4575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.07648792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76400585
PAW double counting = 8824.64192070 -8836.68811486
entropy T*S EENTRO = -0.04198490
eigenvalues EBANDS = -1196.76660759
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67898838 eV
energy without entropy = -59.63700348 energy(sigma->0) = -59.66499341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 755
total energy-change (2. order) :-0.5059713E-03 (-0.6394702E-04)
number of electron 75.9999731 magnetization
augmentation part 11.1564391 magnetization
Broyden mixing:
rms(total) = 0.30043E-01 rms(broyden)= 0.29885E-01
rms(prec ) = 0.44564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
6.7581 3.5572 2.4904 2.0025 1.4972 1.4972 1.0251 1.0251 0.9848 0.1350
0.6337 0.6337 0.6564 0.6564 0.3207 0.8773 0.8111 0.6241 0.6241 0.5811
0.4577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.07922659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76384792
PAW double counting = 8824.21969477 -8836.26714832
entropy T*S EENTRO = -0.03572345
eigenvalues EBANDS = -1196.76921901
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67949435 eV
energy without entropy = -59.64377089 energy(sigma->0) = -59.66758653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.3692633E-03 (-0.2511913E-04)
number of electron 75.9999731 magnetization
augmentation part 11.1536199 magnetization
Broyden mixing:
rms(total) = 0.53718E-02 rms(broyden)= 0.51748E-02
rms(prec ) = 0.74352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3384
7.2325 3.4080 2.5250 1.8940 1.4719 1.4719 1.1901 1.1901 1.1170 0.1350
0.6335 0.6335 0.6566 0.6566 0.8442 0.8442 0.3207 0.7499 0.7499 0.6309
0.6309 0.4575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.07163965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76418093
PAW double counting = 8824.22174995 -8836.26900661
entropy T*S EENTRO = -0.04058023
eigenvalues EBANDS = -1196.77210982
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67912508 eV
energy without entropy = -59.63854486 energy(sigma->0) = -59.66559834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.2584916E-03 (-0.3460356E-05)
number of electron 75.9999731 magnetization
augmentation part 11.1526940 magnetization
Broyden mixing:
rms(total) = 0.35569E-02 rms(broyden)= 0.34180E-02
rms(prec ) = 0.51168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3679
7.4172 3.4176 2.5017 1.7139 1.7139 1.9125 1.7853 1.1956 0.9665 0.9665
0.1350 0.6336 0.6336 0.6572 0.6572 0.3207 0.9454 0.6273 0.6273 0.7739
0.7739 0.6295 0.4575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.06703550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76412061
PAW double counting = 8824.46630562 -8836.51346324
entropy T*S EENTRO = -0.04206419
eigenvalues EBANDS = -1196.77552721
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67938358 eV
energy without entropy = -59.63731938 energy(sigma->0) = -59.66536218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.6181531E-04 (-0.3335539E-06)
number of electron 75.9999731 magnetization
augmentation part 11.1527667 magnetization
Broyden mixing:
rms(total) = 0.27450E-02 rms(broyden)= 0.27372E-02
rms(prec ) = 0.40959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
7.5023 3.6594 2.3695 2.3695 1.8008 1.8008 1.8193 1.0356 1.0356 0.1350
0.6337 0.6337 0.6570 0.6570 0.3207 1.0313 0.8385 0.8385 0.6275 0.6275
0.8308 0.8308 0.6613 0.4575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.06350171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76402171
PAW double counting = 8824.62983953 -8836.67691046
entropy T*S EENTRO = -0.04185636
eigenvalues EBANDS = -1196.77931845
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67944539 eV
energy without entropy = -59.63758903 energy(sigma->0) = -59.66549327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.1193139E-04 (-0.2648672E-06)
number of electron 75.9999731 magnetization
augmentation part 11.1530204 magnetization
Broyden mixing:
rms(total) = 0.44801E-03 rms(broyden)= 0.41710E-03
rms(prec ) = 0.56243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
7.8173 4.1654 2.8833 2.4931 1.7429 1.7429 1.8987 1.1622 1.1622 1.0135
1.0135 0.1350 0.6337 0.6337 0.6569 0.6569 0.3207 0.6280 0.6280 0.9510
0.8338 0.8338 0.8105 0.6765 0.4575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.06456990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76407387
PAW double counting = 8824.62984754 -8836.67706287
entropy T*S EENTRO = -0.04136434
eigenvalues EBANDS = -1196.77866196
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67945732 eV
energy without entropy = -59.63809298 energy(sigma->0) = -59.66566921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 539
total energy-change (2. order) :-0.9156829E-05 (-0.1400235E-06)
number of electron 75.9999731 magnetization
augmentation part 11.1530204 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.75577655
-Hartree energ DENC = -7362.06526809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76409175
PAW double counting = 8824.53365200 -8836.58095504
entropy T*S EENTRO = -0.04112035
eigenvalues EBANDS = -1196.77814708
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67946648 eV
energy without entropy = -59.63834613 energy(sigma->0) = -59.66575970
--------------------------------------------------------------------------------------------------------
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 -96.7385 2 -95.7690 3 -77.5696 4 -86.6687 5 -86.7073
6 -86.6663 7 -85.0529 8 -85.1247 9 -88.6575 10 -85.1703
11 -86.0790 12 -83.2833
E-fermi : -7.1351 XC(G=0): -2.1981 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4482 2.00000
2 -31.3238 2.00000
3 -30.6677 2.00000
4 -30.6443 2.00000
5 -30.3466 2.00000
6 -29.5414 2.00000
7 -29.1099 2.00000
8 -28.9128 2.00000
9 -26.1585 2.00000
10 -21.0343 2.00000
11 -15.3772 2.00000
12 -13.9866 2.00000
13 -13.9557 2.00000
14 -13.5667 2.00000
15 -13.2575 2.00000
16 -12.8765 2.00000
17 -12.7414 2.00000
18 -12.1086 2.00000
19 -11.8107 2.00000
20 -11.6686 2.00000
21 -11.5942 2.00000
22 -11.5237 2.00000
23 -11.4919 2.00000
24 -11.0377 2.00000
25 -10.9139 2.00000
26 -10.7275 2.00000
27 -10.5998 2.00000
28 -10.4900 2.00000
29 -10.1416 2.00000
30 -10.0753 2.00000
31 -9.8901 2.00000
32 -9.2316 2.00000
33 -9.1714 2.00000
34 -8.9238 2.00000
35 -7.9014 2.00000
36 -7.6091 2.00406
37 -7.2900 1.96646
38 -7.2313 1.71870
39 -7.0409 0.29224
40 -1.6669 0.00000
41 -1.1638 0.00000
42 -0.0909 0.00000
43 0.7367 0.00000
44 0.9953 0.00000
45 1.2312 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.4493 2.00000
2 -31.3254 2.00000
3 -30.6691 2.00000
4 -30.6453 2.00000
5 -30.3477 2.00000
6 -29.5427 2.00000
7 -29.1113 2.00000
8 -28.9145 2.00000
9 -26.1599 2.00000
10 -21.0348 2.00000
11 -15.3778 2.00000
12 -13.9875 2.00000
13 -13.9566 2.00000
14 -13.5677 2.00000
15 -13.2583 2.00000
16 -12.8773 2.00000
17 -12.7426 2.00000
18 -12.1097 2.00000
19 -11.8118 2.00000
20 -11.6696 2.00000
21 -11.5953 2.00000
22 -11.5251 2.00000
23 -11.4935 2.00000
24 -11.0391 2.00000
25 -10.9154 2.00000
26 -10.7289 2.00000
27 -10.6013 2.00000
28 -10.4913 2.00000
29 -10.1425 2.00000
30 -10.0770 2.00000
31 -9.8912 2.00000
32 -9.2334 2.00000
33 -9.1730 2.00000
34 -8.9253 2.00000
35 -7.9032 2.00000
36 -7.6107 2.00393
37 -7.2915 1.97046
38 -7.2328 1.72700
39 -7.0429 0.30404
40 -1.6845 0.00000
41 -1.1268 0.00000
42 -0.0740 0.00000
43 0.7443 0.00000
44 0.7944 0.00000
45 1.2990 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.4495 2.00000
2 -31.3251 2.00000
3 -30.6691 2.00000
4 -30.6457 2.00000
5 -30.3476 2.00000
6 -29.5430 2.00000
7 -29.1113 2.00000
8 -28.9142 2.00000
9 -26.1599 2.00000
10 -21.0347 2.00000
11 -15.3779 2.00000
12 -13.9862 2.00000
13 -13.9568 2.00000
14 -13.5698 2.00000
15 -13.2586 2.00000
16 -12.8760 2.00000
17 -12.7431 2.00000
18 -12.1082 2.00000
19 -11.8137 2.00000
20 -11.6734 2.00000
21 -11.5891 2.00000
22 -11.5237 2.00000
23 -11.4933 2.00000
24 -11.0411 2.00000
25 -10.9149 2.00000
26 -10.7337 2.00000
27 -10.6010 2.00000
28 -10.4918 2.00000
29 -10.1420 2.00000
30 -10.0771 2.00000
31 -9.8885 2.00000
32 -9.2329 2.00000
33 -9.1723 2.00000
34 -8.9262 2.00000
35 -7.9043 2.00000
36 -7.6109 2.00391
37 -7.2914 1.97021
38 -7.2324 1.72465
39 -7.0433 0.30647
40 -1.6635 0.00000
41 -1.0376 0.00000
42 -0.3953 0.00000
43 0.8768 0.00000
44 1.1181 0.00000
45 1.3953 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.4494 2.00000
2 -31.3251 2.00000
3 -30.6691 2.00000
4 -30.6457 2.00000
5 -30.3479 2.00000
6 -29.5428 2.00000
7 -29.1112 2.00000
8 -28.9142 2.00000
9 -26.1600 2.00000
10 -21.0347 2.00000
11 -15.3780 2.00000
12 -13.9873 2.00000
13 -13.9565 2.00000
14 -13.5677 2.00000
15 -13.2586 2.00000
16 -12.8773 2.00000
17 -12.7425 2.00000
18 -12.1096 2.00000
19 -11.8117 2.00000
20 -11.6697 2.00000
21 -11.5952 2.00000
22 -11.5249 2.00000
23 -11.4933 2.00000
24 -11.0394 2.00000
25 -10.9155 2.00000
26 -10.7286 2.00000
27 -10.6015 2.00000
28 -10.4916 2.00000
29 -10.1427 2.00000
30 -10.0766 2.00000
31 -9.8916 2.00000
32 -9.2331 2.00000
33 -9.1731 2.00000
34 -8.9257 2.00000
35 -7.9033 2.00000
36 -7.6105 2.00395
37 -7.2915 1.97056
38 -7.2328 1.72719
39 -7.0432 0.30546
40 -1.6689 0.00000
41 -1.1350 0.00000
42 -0.0728 0.00000
43 0.5490 0.00000
44 0.9600 0.00000
45 1.2943 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.4494 2.00000
2 -31.3252 2.00000
3 -30.6690 2.00000
4 -30.6454 2.00000
5 -30.3477 2.00000
6 -29.5428 2.00000
7 -29.1110 2.00000
8 -28.9142 2.00000
9 -26.1598 2.00000
10 -21.0346 2.00000
11 -15.3780 2.00000
12 -13.9862 2.00000
13 -13.9568 2.00000
14 -13.5699 2.00000
15 -13.2587 2.00000
16 -12.8758 2.00000
17 -12.7427 2.00000
18 -12.1080 2.00000
19 -11.8134 2.00000
20 -11.6732 2.00000
21 -11.5888 2.00000
22 -11.5239 2.00000
23 -11.4937 2.00000
24 -11.0412 2.00000
25 -10.9146 2.00000
26 -10.7334 2.00000
27 -10.6010 2.00000
28 -10.4915 2.00000
29 -10.1416 2.00000
30 -10.0772 2.00000
31 -9.8887 2.00000
32 -9.2326 2.00000
33 -9.1721 2.00000
34 -8.9263 2.00000
35 -7.9042 2.00000
36 -7.6110 2.00391
37 -7.2913 1.96996
38 -7.2320 1.72288
39 -7.0431 0.30502
40 -1.6774 0.00000
41 -1.0057 0.00000
42 -0.3551 0.00000
43 0.8951 0.00000
44 0.9797 0.00000
45 1.2361 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.4493 2.00000
2 -31.3251 2.00000
3 -30.6690 2.00000
4 -30.6456 2.00000
5 -30.3480 2.00000
6 -29.5425 2.00000
7 -29.1113 2.00000
8 -28.9140 2.00000
9 -26.1598 2.00000
10 -21.0347 2.00000
11 -15.3779 2.00000
12 -13.9860 2.00000
13 -13.9569 2.00000
14 -13.5696 2.00000
15 -13.2586 2.00000
16 -12.8757 2.00000
17 -12.7428 2.00000
18 -12.1082 2.00000
19 -11.8134 2.00000
20 -11.6737 2.00000
21 -11.5884 2.00000
22 -11.5236 2.00000
23 -11.4933 2.00000
24 -11.0413 2.00000
25 -10.9146 2.00000
26 -10.7334 2.00000
27 -10.6012 2.00000
28 -10.4918 2.00000
29 -10.1420 2.00000
30 -10.0773 2.00000
31 -9.8886 2.00000
32 -9.2330 2.00000
33 -9.1720 2.00000
34 -8.9260 2.00000
35 -7.9045 2.00000
36 -7.6109 2.00392
37 -7.2911 1.96937
38 -7.2321 1.72314
39 -7.0438 0.30898
40 -1.6632 0.00000
41 -1.0121 0.00000
42 -0.3608 0.00000
43 0.7103 0.00000
44 1.1635 0.00000
45 1.2261 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.4492 2.00000
2 -31.3254 2.00000
3 -30.6688 2.00000
4 -30.6454 2.00000
5 -30.3481 2.00000
6 -29.5426 2.00000
7 -29.1109 2.00000
8 -28.9143 2.00000
9 -26.1599 2.00000
10 -21.0348 2.00000
11 -15.3778 2.00000
12 -13.9872 2.00000
13 -13.9564 2.00000
14 -13.5676 2.00000
15 -13.2584 2.00000
16 -12.8773 2.00000
17 -12.7424 2.00000
18 -12.1095 2.00000
19 -11.8118 2.00000
20 -11.6694 2.00000
21 -11.5955 2.00000
22 -11.5248 2.00000
23 -11.4935 2.00000
24 -11.0391 2.00000
25 -10.9154 2.00000
26 -10.7286 2.00000
27 -10.6014 2.00000
28 -10.4917 2.00000
29 -10.1427 2.00000
30 -10.0765 2.00000
31 -9.8917 2.00000
32 -9.2331 2.00000
33 -9.1727 2.00000
34 -8.9251 2.00000
35 -7.9033 2.00000
36 -7.6106 2.00394
37 -7.2914 1.97022
38 -7.2328 1.72732
39 -7.0432 0.30535
40 -1.6829 0.00000
41 -1.0998 0.00000
42 -0.0569 0.00000
43 0.6383 0.00000
44 0.8849 0.00000
45 1.1392 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.4483 2.00000
2 -31.3243 2.00000
3 -30.6679 2.00000
4 -30.6443 2.00000
5 -30.3469 2.00000
6 -29.5414 2.00000
7 -29.1102 2.00000
8 -28.9131 2.00000
9 -26.1587 2.00000
10 -21.0344 2.00000
11 -15.3773 2.00000
12 -13.9854 2.00000
13 -13.9562 2.00000
14 -13.5688 2.00000
15 -13.2576 2.00000
16 -12.8749 2.00000
17 -12.7420 2.00000
18 -12.1077 2.00000
19 -11.8128 2.00000
20 -11.6726 2.00000
21 -11.5877 2.00000
22 -11.5227 2.00000
23 -11.4928 2.00000
24 -11.0401 2.00000
25 -10.9138 2.00000
26 -10.7324 2.00000
27 -10.6000 2.00000
28 -10.4904 2.00000
29 -10.1407 2.00000
30 -10.0766 2.00000
31 -9.8879 2.00000
32 -9.2313 2.00000
33 -9.1708 2.00000
34 -8.9247 2.00000
35 -7.9035 2.00000
36 -7.6098 2.00400
37 -7.2901 1.96664
38 -7.2309 1.71617
39 -7.0422 0.29989
40 -1.6739 0.00000
41 -0.9821 0.00000
42 -0.3244 0.00000
43 0.7754 0.00000
44 1.0983 0.00000
45 1.2972 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
19.969 27.871 0.001 0.000 -0.003 0.003 0.001 -0.005
27.871 38.903 0.002 0.000 -0.004 0.004 0.001 -0.007
0.001 0.002 4.396 -0.000 0.002 8.204 -0.001 0.004
0.000 0.000 -0.000 4.399 0.000 -0.001 8.209 0.000
-0.003 -0.004 0.002 0.000 4.398 0.004 0.000 8.208
0.003 0.004 8.204 -0.001 0.004 15.320 -0.002 0.007
0.001 0.001 -0.001 8.209 0.000 -0.002 15.330 0.000
-0.005 -0.007 0.004 0.000 8.208 0.007 0.000 15.327
total augmentation occupancy for first ion, spin component: 1
12.782 -6.960 1.415 0.190 -0.856 -0.573 -0.072 0.347
-6.960 4.045 -0.946 -0.124 0.586 0.358 0.043 -0.222
1.415 -0.946 4.570 -0.206 0.814 -1.437 0.084 -0.358
0.190 -0.124 -0.206 6.646 0.117 0.084 -2.299 -0.047
-0.856 0.586 0.814 0.117 6.286 -0.359 -0.047 -2.131
-0.573 0.358 -1.437 0.084 -0.359 0.482 -0.033 0.149
-0.072 0.043 0.084 -2.299 -0.047 -0.033 0.831 0.018
0.347 -0.222 -0.358 -0.047 -2.131 0.149 0.018 0.760
------------------------ 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 108.21223 2963.24745 -1327.70870 57.08460 14.34802 -238.49264
Hartree 1952.15231 4720.25649 689.63027 -15.89826 55.79825 -155.38939
E(xc) -407.03132 -407.69568 -407.94586 0.12689 -0.12505 -0.40360
Local -3137.65527 -8788.73681 -445.80555 -20.64362 -72.27130 380.21965
n-local -306.24134 -307.54425 -301.10326 2.62965 0.45925 0.22301
augment 150.21635 152.94221 149.99531 -2.37322 0.60825 1.40209
Kinetic 1606.91504 1637.74244 1612.51781 -18.93823 0.71153 11.85641
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.3533637 -9.7095082 -10.3413465 1.9878150 -0.4710409 -0.5844853
in kB -21.3944567 -15.5563539 -16.5686709 3.1848321 -0.7546910 -0.9364491
external PRESSURE = -17.8398271 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
-----------------------------------------------------------------------------------------------
0.313E+02 -.253E+02 -.754E+01 -.310E+02 0.259E+02 0.760E+01 -.117E+00 -.604E+00 -.183E+00 0.621E-02 -.753E-02 0.101E-02
-.695E+01 0.712E+02 0.277E+01 -.418E+00 -.722E+02 -.216E+01 0.767E+01 0.839E+00 -.234E+00 -.736E-02 0.788E-02 -.425E-03
0.144E+02 0.310E+02 -.175E+03 -.271E+02 -.570E+02 0.198E+03 0.128E+02 0.261E+02 -.227E+02 -.151E-02 0.631E-02 -.360E-02
0.369E+02 -.181E+03 0.351E+03 -.338E+02 0.203E+03 -.398E+03 -.300E+01 -.219E+02 0.470E+02 0.322E-02 -.912E-02 0.524E-02
-.106E+03 -.208E+03 -.311E+03 0.127E+03 0.237E+03 0.348E+03 -.215E+02 -.280E+02 -.369E+02 0.174E-02 -.144E-01 -.434E-02
0.392E+03 -.417E+02 -.101E+03 -.443E+03 0.310E+02 0.112E+03 0.505E+02 0.106E+02 -.118E+02 0.931E-02 -.337E-02 -.590E-03
0.336E+03 -.468E+02 -.199E+03 -.365E+03 0.730E+02 0.218E+03 0.293E+02 -.264E+02 -.190E+02 0.475E-02 0.124E-01 -.131E-02
-.370E+01 0.231E+03 -.341E+03 0.120E+02 -.260E+03 0.379E+03 -.843E+01 0.292E+02 -.379E+02 -.134E-01 0.751E-03 0.720E-02
-.469E+03 -.132E+03 0.114E+03 0.516E+03 0.144E+03 -.136E+03 -.467E+02 -.113E+02 0.226E+02 -.266E-01 -.268E-02 0.118E-01
0.258E+03 0.211E+03 0.291E+03 -.287E+03 -.233E+03 -.323E+03 0.292E+02 0.225E+02 0.320E+02 -.462E-02 0.288E-02 -.191E-02
-.126E+03 -.399E+02 0.368E+03 0.149E+03 0.638E+02 -.394E+03 -.234E+02 -.234E+02 0.266E+02 -.114E-01 0.285E-01 0.347E-02
-.370E+03 0.152E+03 0.101E+02 0.382E+03 -.154E+03 -.970E+01 -.134E+02 0.272E+01 -.576E+00 -.205E-02 0.614E-02 -.685E-04
-----------------------------------------------------------------------------------------------
-.129E+02 0.198E+02 0.117E+01 -.568E-13 0.568E-13 -.639E-13 0.130E+02 -.198E+02 -.117E+01 -.418E-01 0.277E-01 0.165E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.06052 7.69695 5.39819 0.148227 -0.033346 -0.122038
3.31433 3.49164 5.07081 0.298395 -0.137453 0.374773
4.19747 6.22679 5.54706 0.176014 0.117250 0.147589
3.16501 8.35540 3.97060 0.078224 0.011125 0.005308
3.73447 8.56023 6.54018 -0.043144 0.150386 -0.021495
1.56501 7.38590 5.74939 -0.059610 -0.166904 0.053139
2.29506 4.56838 5.75198 0.260921 -0.149603 -0.083115
3.54974 2.52950 6.31362 -0.157538 -0.173749 0.181559
5.33967 6.63664 4.94828 0.070888 0.161434 0.017247
2.39573 2.72627 4.02052 0.351271 -0.376507 -0.066415
4.10455 4.54089 4.10513 -0.081022 0.578927 -0.291227
5.52249 3.00893 5.05696 -1.042626 0.018441 -0.195327
-----------------------------------------------------------------------------------
total drift: 0.000303 -0.027191 0.021824
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6794664789 eV
energy without entropy= -59.6383461324 energy(sigma->0) = -59.66575970
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.490 2.066
2 0.594 0.890 0.500 1.985
3 1.102 1.768 0.029 2.898
4 1.477 3.742 0.006 5.226
5 1.478 3.737 0.006 5.222
6 1.478 3.744 0.007 5.228
7 1.473 3.749 0.005 5.227
8 1.477 3.745 0.006 5.228
9 1.498 3.628 0.015 5.141
10 1.474 3.751 0.006 5.231
11 1.484 3.717 0.005 5.206
12 1.489 3.606 0.001 5.095
--------------------------------------------------
tot 15.66 37.02 1.08 53.75
total amount of memory used by VASP MPI-rank0 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. 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): 207.032
User time (sec): 205.908
System time (sec): 1.124
Elapsed time (sec): 207.231
Maximum memory used (kb): 919028.
Average memory used (kb): N/A
Minor page faults: 229471
Major page faults: 0
Voluntary context switches: 4293