./iterations/neb0_image05_iter40_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 01:09:28
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 0.305 0.769 0.537- 4 1.58 6 1.58 5 1.58 3 1.81
2 0.316 0.367 0.511- 8 1.60 10 1.60 7 1.62 11 1.62
3 0.392 0.611 0.535- 9 1.36 1 1.81
4 0.317 0.845 0.399- 1 1.58
5 0.384 0.846 0.651- 1 1.58
6 0.154 0.739 0.578- 1 1.58
7 0.212 0.460 0.592- 2 1.62
8 0.365 0.262 0.620- 2 1.60
9 0.518 0.643 0.492- 3 1.36
10 0.228 0.304 0.393- 2 1.60
11 0.439 0.421 0.420- 2 1.62
12 0.593 0.306 0.519-
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)
0.304517540 0.769343080 0.537019650
0.316225260 0.367122090 0.510777630
0.392396120 0.610555900 0.534790190
0.316911280 0.845355430 0.398765910
0.384188410 0.845606540 0.650839310
0.154495210 0.739328890 0.578012790
0.212477840 0.460331850 0.592230490
0.365475470 0.261591560 0.620449610
0.517874080 0.642572370 0.492249220
0.228120020 0.303567700 0.392692900
0.439150110 0.421320660 0.420288740
0.592572390 0.306055720 0.519154320
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)
0.30451754 0.76934308 0.53701965
0.31622526 0.36712209 0.51077763
0.39239612 0.61055590 0.53479019
0.31691128 0.84535543 0.39876591
0.38418841 0.84560654 0.65083931
0.15449521 0.73932889 0.57801279
0.21247784 0.46033185 0.59223049
0.36547547 0.26159156 0.62044961
0.51787408 0.64257237 0.49224922
0.22812002 0.30356770 0.39269290
0.43915011 0.42132066 0.42028874
0.59257239 0.30605572 0.51915432
position of ions in cartesian coordinates (Angst):
3.04517540 7.69343080 5.37019650
3.16225260 3.67122090 5.10777630
3.92396120 6.10555900 5.34790190
3.16911280 8.45355430 3.98765910
3.84188410 8.45606540 6.50839310
1.54495210 7.39328890 5.78012790
2.12477840 4.60331850 5.92230490
3.65475470 2.61591560 6.20449610
5.17874080 6.42572370 4.92249220
2.28120020 3.03567700 3.92692900
4.39150110 4.21320660 4.20288740
5.92572390 3.06055720 5.19154320
--------------------------------------------------------------------------------------------------------
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 241671. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1623. 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 2288
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.8008490E+03 (-0.2578930E+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 = 1678.73302241
-Hartree energ DENC = -7183.06552437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77392026
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00368990
eigenvalues EBANDS = -442.40998380
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 800.84899305 eV
energy without entropy = 800.84530315 energy(sigma->0) = 800.84776308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6967082E+03 (-0.6803276E+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 = 1678.73302241
-Hartree energ DENC = -7183.06552437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77392026
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01942961
eigenvalues EBANDS = -1139.09504039
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.14081695 eV
energy without entropy = 104.16024656 energy(sigma->0) = 104.14729348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1653632E+03 (-0.1645887E+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 = 1678.73302241
-Hartree energ DENC = -7183.06552437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77392026
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00224272
eigenvalues EBANDS = -1304.47990777
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.22237810 eV
energy without entropy = -61.22462082 energy(sigma->0) = -61.22312567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4464192E+01 (-0.4449259E+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 = 1678.73302241
-Hartree energ DENC = -7183.06552437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77392026
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01166649
eigenvalues EBANDS = -1308.95352358
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.68657015 eV
energy without entropy = -65.69823663 energy(sigma->0) = -65.69045898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.8939377E-01 (-0.8924049E-01)
number of electron 76.0000127 magnetization
augmentation part 12.0853512 magnetization
Broyden mixing:
rms(total) = 0.20398E+01 rms(broyden)= 0.20355E+01
rms(prec ) = 0.25321E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7183.06552437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77392026
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1309.04284718
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.77596391 eV
energy without entropy = -65.78756023 energy(sigma->0) = -65.77982935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) : 0.1604840E+01 (-0.9726159E+01)
number of electron 76.0000104 magnetization
augmentation part 10.9646726 magnetization
Broyden mixing:
rms(total) = 0.21343E+01 rms(broyden)= 0.21271E+01
rms(prec ) = 0.27582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4808
0.4808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7285.03113971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.72004071
PAW double counting = 6488.56174433 -6503.50561637
entropy T*S EENTRO = 0.01719059
eigenvalues EBANDS = -1209.39886919
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.17112345 eV
energy without entropy = -64.18831404 energy(sigma->0) = -64.17685365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) : 0.4106867E+01 (-0.4330398E+01)
number of electron 76.0000117 magnetization
augmentation part 11.2861159 magnetization
Broyden mixing:
rms(total) = 0.10382E+01 rms(broyden)= 0.10287E+01
rms(prec ) = 0.13871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8282
1.3172 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7282.68066043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47770319
PAW double counting = 6928.46069249 -6942.39834397
entropy T*S EENTRO = 0.01160031
eigenvalues EBANDS = -1208.40077426
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.06425647 eV
energy without entropy = -60.07585678 energy(sigma->0) = -60.06812324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.6712455E+00 (-0.8771736E+00)
number of electron 76.0000101 magnetization
augmentation part 11.0068510 magnetization
Broyden mixing:
rms(total) = 0.12355E+01 rms(broyden)= 0.12314E+01
rms(prec ) = 0.17864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
1.2948 0.5948 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7292.23687571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18613469
PAW double counting = 7925.45902106 -7938.60441870
entropy T*S EENTRO = -0.14135396
eigenvalues EBANDS = -1199.52104451
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39301094 eV
energy without entropy = -59.25165698 energy(sigma->0) = -59.34589295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1495539E+00 (-0.1406240E+01)
number of electron 76.0000116 magnetization
augmentation part 11.2403223 magnetization
Broyden mixing:
rms(total) = 0.73550E+00 rms(broyden)= 0.72931E+00
rms(prec ) = 0.11067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9291
2.0222 0.9351 0.5382 0.2209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7293.11849912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16784052
PAW double counting = 8108.43101884 -8121.29155487
entropy T*S EENTRO = 0.01260138
eigenvalues EBANDS = -1199.20949781
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54256486 eV
energy without entropy = -59.55516625 energy(sigma->0) = -59.54676532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.4748156E+00 (-0.3864186E+00)
number of electron 76.0000105 magnetization
augmentation part 11.0560720 magnetization
Broyden mixing:
rms(total) = 0.80991E+00 rms(broyden)= 0.80195E+00
rms(prec ) = 0.10427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8090
1.9779 1.0491 0.3990 0.3990 0.2201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7297.90957176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54199760
PAW double counting = 8763.45729449 -8775.68897198
entropy T*S EENTRO = 0.04081204
eigenvalues EBANDS = -1194.97483583
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06774924 eV
energy without entropy = -59.10856128 energy(sigma->0) = -59.08135325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1025
total energy-change (2. order) :-0.1031500E+00 (-0.6722420E+00)
number of electron 76.0000115 magnetization
augmentation part 11.2461939 magnetization
Broyden mixing:
rms(total) = 0.67200E+00 rms(broyden)= 0.66534E+00
rms(prec ) = 0.10422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8587
2.1723 1.0061 0.9218 0.4535 0.3876 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7297.23034950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52438483
PAW double counting = 8758.95446739 -8771.12695084
entropy T*S EENTRO = 0.04141047
eigenvalues EBANDS = -1195.79938783
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.17089928 eV
energy without entropy = -59.21230975 energy(sigma->0) = -59.18470277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.2413265E+00 (-0.1112106E+00)
number of electron 76.0000112 magnetization
augmentation part 11.1419235 magnetization
Broyden mixing:
rms(total) = 0.19104E+00 rms(broyden)= 0.18800E+00
rms(prec ) = 0.22797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8700
2.2692 1.2914 0.9806 0.5307 0.5307 0.2082 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.85356250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62055164
PAW double counting = 8843.13800151 -8855.24331420
entropy T*S EENTRO = 0.01510911
eigenvalues EBANDS = -1194.07188452
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92957277 eV
energy without entropy = -58.94468188 energy(sigma->0) = -58.93460914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.3091349E-01 (-0.2831161E-01)
number of electron 76.0000107 magnetization
augmentation part 11.0774276 magnetization
Broyden mixing:
rms(total) = 0.47905E+00 rms(broyden)= 0.47752E+00
rms(prec ) = 0.72257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8233
2.2297 1.3788 1.0110 0.5184 0.5184 0.3597 0.3597 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.86263257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63685083
PAW double counting = 8853.01047914 -8865.06323853
entropy T*S EENTRO = -0.06515259
eigenvalues EBANDS = -1194.08231874
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.96048627 eV
energy without entropy = -58.89533368 energy(sigma->0) = -58.93876874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.3006473E-01 (-0.1176862E+00)
number of electron 76.0000114 magnetization
augmentation part 11.2041851 magnetization
Broyden mixing:
rms(total) = 0.49916E+00 rms(broyden)= 0.49599E+00
rms(prec ) = 0.77164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8576
2.1829 1.8677 0.9391 0.6557 0.6557 0.5884 0.2117 0.3086 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.99989468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62144859
PAW double counting = 8831.30943570 -8843.36448406
entropy T*S EENTRO = 0.07292675
eigenvalues EBANDS = -1194.09550949
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.99055100 eV
energy without entropy = -59.06347775 energy(sigma->0) = -59.01485991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 791
total energy-change (2. order) : 0.1291905E-01 (-0.1282958E-02)
number of electron 76.0000114 magnetization
augmentation part 11.2019803 magnetization
Broyden mixing:
rms(total) = 0.45947E+00 rms(broyden)= 0.45935E+00
rms(prec ) = 0.71077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9181
2.2703 2.2703 1.0165 0.8531 0.8531 0.5134 0.5134 0.2113 0.3397 0.3397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.83098221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61684904
PAW double counting = 8818.30073376 -8830.32130510
entropy T*S EENTRO = 0.06220181
eigenvalues EBANDS = -1194.27065544
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.97763194 eV
energy without entropy = -59.03983376 energy(sigma->0) = -58.99836588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4424173E-01 (-0.4974731E-02)
number of electron 76.0000112 magnetization
augmentation part 11.1741712 magnetization
Broyden mixing:
rms(total) = 0.25412E+00 rms(broyden)= 0.25383E+00
rms(prec ) = 0.39020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
2.6310 2.1893 1.1129 0.9779 0.9779 0.5739 0.5739 0.5220 0.2114 0.3288
0.3288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.75412523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62838591
PAW double counting = 8808.42145214 -8820.42963593
entropy T*S EENTRO = 0.01857856
eigenvalues EBANDS = -1194.28357184
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93339021 eV
energy without entropy = -58.95196877 energy(sigma->0) = -58.93958307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 974
total energy-change (2. order) :-0.5360841E-02 (-0.1234159E-02)
number of electron 76.0000111 magnetization
augmentation part 11.1595769 magnetization
Broyden mixing:
rms(total) = 0.14268E+00 rms(broyden)= 0.14236E+00
rms(prec ) = 0.21847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0213
2.8804 1.9350 1.9350 1.0280 0.9322 0.9322 0.5777 0.5777 0.5842 0.2114
0.3310 0.3310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.66057105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62042899
PAW double counting = 8805.55795332 -8817.56063071
entropy T*S EENTRO = -0.00128307
eigenvalues EBANDS = -1194.36017472
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93875105 eV
energy without entropy = -58.93746799 energy(sigma->0) = -58.93832336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.1191799E-01 (-0.8295097E-02)
number of electron 76.0000110 magnetization
augmentation part 11.1201602 magnetization
Broyden mixing:
rms(total) = 0.16572E+00 rms(broyden)= 0.16427E+00
rms(prec ) = 0.25266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0578
2.6174 2.4271 2.4271 1.0539 0.9958 0.9958 0.5875 0.5875 0.5922 0.5922
0.2114 0.3317 0.3317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.45930913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61164683
PAW double counting = 8806.41079831 -8818.41126458
entropy T*S EENTRO = -0.04447268
eigenvalues EBANDS = -1194.52359399
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95066904 eV
energy without entropy = -58.90619637 energy(sigma->0) = -58.93584482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1151390E-02 (-0.2004484E-02)
number of electron 76.0000110 magnetization
augmentation part 11.1408549 magnetization
Broyden mixing:
rms(total) = 0.20114E-01 rms(broyden)= 0.18814E-01
rms(prec ) = 0.22792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0187
2.7723 2.5045 2.3502 1.0048 1.0048 1.0104 0.5840 0.5840 0.6491 0.6491
0.2114 0.3317 0.3317 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.49131734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60561892
PAW double counting = 8808.13364159 -8820.14115458
entropy T*S EENTRO = -0.01696106
eigenvalues EBANDS = -1194.50717416
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95182043 eV
energy without entropy = -58.93485938 energy(sigma->0) = -58.94616675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3754458E-02 (-0.5392689E-03)
number of electron 76.0000111 magnetization
augmentation part 11.1502633 magnetization
Broyden mixing:
rms(total) = 0.77095E-01 rms(broyden)= 0.76862E-01
rms(prec ) = 0.11918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0276
3.0523 2.3722 2.3722 1.0581 1.0581 1.0225 0.6309 0.6309 0.5617 0.5617
0.6096 0.6096 0.2114 0.3316 0.3316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.45446443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60203713
PAW double counting = 8806.93752398 -8818.94652612
entropy T*S EENTRO = -0.00732047
eigenvalues EBANDS = -1194.55235117
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95557489 eV
energy without entropy = -58.94825443 energy(sigma->0) = -58.95313474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.7921047E-04 (-0.1403562E-02)
number of electron 76.0000110 magnetization
augmentation part 11.1326301 magnetization
Broyden mixing:
rms(total) = 0.63368E-01 rms(broyden)= 0.62885E-01
rms(prec ) = 0.96766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
3.8704 2.7860 2.2547 1.5320 0.8929 0.8929 0.9822 0.5976 0.5976 0.7101
0.5925 0.5925 0.2114 0.3316 0.3316 0.4259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.37409455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60253254
PAW double counting = 8808.44125585 -8820.45027768
entropy T*S EENTRO = -0.03076736
eigenvalues EBANDS = -1194.60967068
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95549568 eV
energy without entropy = -58.92472832 energy(sigma->0) = -58.94523989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) :-0.5163889E-03 (-0.2018423E-03)
number of electron 76.0000110 magnetization
augmentation part 11.1389002 magnetization
Broyden mixing:
rms(total) = 0.13699E-01 rms(broyden)= 0.13600E-01
rms(prec ) = 0.20483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
4.9286 2.6878 2.1673 1.7173 0.9860 0.9860 0.9733 0.9733 0.6002 0.6002
0.2114 0.6128 0.5080 0.5080 0.3316 0.3316 0.4731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.34768434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59946287
PAW double counting = 8810.11341637 -8822.12418111
entropy T*S EENTRO = -0.02313095
eigenvalues EBANDS = -1194.63942112
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95601207 eV
energy without entropy = -58.93288113 energy(sigma->0) = -58.94830176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.6212245E-03 (-0.5507604E-05)
number of electron 76.0000110 magnetization
augmentation part 11.1386075 magnetization
Broyden mixing:
rms(total) = 0.15801E-01 rms(broyden)= 0.15796E-01
rms(prec ) = 0.24247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
5.7182 2.6258 2.1171 2.1171 1.2203 0.9707 0.9707 1.0220 0.2114 0.5992
0.5992 0.6825 0.6825 0.3316 0.3316 0.5184 0.5128 0.5128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.32347952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59827110
PAW double counting = 8809.82940498 -8821.84004817
entropy T*S EENTRO = -0.02344901
eigenvalues EBANDS = -1194.66285888
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95663330 eV
energy without entropy = -58.93318429 energy(sigma->0) = -58.94881696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 715
total energy-change (2. order) :-0.1792325E-03 (-0.4266087E-05)
number of electron 76.0000110 magnetization
augmentation part 11.1393355 magnetization
Broyden mixing:
rms(total) = 0.90685E-02 rms(broyden)= 0.90543E-02
rms(prec ) = 0.14041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
6.0109 3.2261 2.3920 1.9090 1.2535 1.2535 0.9442 0.9442 1.0399 0.5986
0.5986 0.2114 0.6813 0.6813 0.3316 0.3316 0.5110 0.5110 0.4754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.32619902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59831793
PAW double counting = 8809.68164396 -8821.69246928
entropy T*S EENTRO = -0.02214126
eigenvalues EBANDS = -1194.66149106
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95681253 eV
energy without entropy = -58.93467127 energy(sigma->0) = -58.94943211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.2292290E-03 (-0.3878957E-04)
number of electron 76.0000111 magnetization
augmentation part 11.1422234 magnetization
Broyden mixing:
rms(total) = 0.14573E-01 rms(broyden)= 0.14486E-01
rms(prec ) = 0.22256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
6.7407 3.1662 2.5822 1.9469 1.5346 1.1632 0.9986 0.9986 1.0005 1.0005
0.2114 0.5977 0.5977 0.3316 0.3316 0.6595 0.6595 0.5065 0.5065 0.4740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.34392917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59862304
PAW double counting = 8810.35000631 -8822.36135970
entropy T*S EENTRO = -0.01811147
eigenvalues EBANDS = -1194.64779697
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95704176 eV
energy without entropy = -58.93893029 energy(sigma->0) = -58.95100460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.6796629E-05 (-0.1057778E-04)
number of electron 76.0000110 magnetization
augmentation part 11.1407152 magnetization
Broyden mixing:
rms(total) = 0.26483E-02 rms(broyden)= 0.26110E-02
rms(prec ) = 0.38685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
7.2269 3.3801 2.7425 2.2125 1.6122 1.1087 1.1087 0.9825 0.9825 1.0322
1.0015 0.2114 0.5980 0.5980 0.3316 0.3316 0.6699 0.6699 0.5083 0.5083
0.4735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.33988774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59878086
PAW double counting = 8810.01329445 -8822.02435451
entropy T*S EENTRO = -0.02017895
eigenvalues EBANDS = -1194.65022885
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95704855 eV
energy without entropy = -58.93686960 energy(sigma->0) = -58.95032224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.6233082E-04 (-0.5300189E-06)
number of electron 76.0000110 magnetization
augmentation part 11.1409395 magnetization
Broyden mixing:
rms(total) = 0.40658E-02 rms(broyden)= 0.40656E-02
rms(prec ) = 0.61940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
7.4996 3.4389 2.7913 2.4853 1.6778 1.3596 1.3596 0.9948 0.9948 1.0745
1.0745 0.2114 0.5982 0.5982 0.3316 0.3316 0.7011 0.7011 0.6504 0.5076
0.5076 0.4726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.33831654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59856859
PAW double counting = 8809.80455634 -8821.81548898
entropy T*S EENTRO = -0.01993888
eigenvalues EBANDS = -1194.65201761
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95711088 eV
energy without entropy = -58.93717201 energy(sigma->0) = -58.95046459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1465778E-04 (-0.3775240E-06)
number of electron 76.0000110 magnetization
augmentation part 11.1407134 magnetization
Broyden mixing:
rms(total) = 0.18979E-02 rms(broyden)= 0.18906E-02
rms(prec ) = 0.29136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
7.6588 3.8061 2.6464 2.4292 2.1647 1.3435 1.3435 0.9960 0.9960 1.0543
1.0543 0.8788 0.8788 0.2114 0.5980 0.5980 0.3316 0.3316 0.6553 0.6553
0.5077 0.5077 0.4730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.33455565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59843081
PAW double counting = 8809.58404456 -8821.59482523
entropy T*S EENTRO = -0.02039871
eigenvalues EBANDS = -1194.65534751
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95712554 eV
energy without entropy = -58.93672683 energy(sigma->0) = -58.95032597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.1012364E-04 (-0.3709384E-06)
number of electron 76.0000110 magnetization
augmentation part 11.1404578 magnetization
Broyden mixing:
rms(total) = 0.25602E-03 rms(broyden)= 0.20143E-03
rms(prec ) = 0.27402E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
7.7734 4.0952 2.6186 2.6186 2.1815 1.5544 1.4543 1.4543 0.9771 0.9771
1.0202 0.9934 0.8469 0.8469 0.2114 0.5980 0.5980 0.3316 0.3316 0.6575
0.6575 0.5077 0.5077 0.4730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.33345953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59841597
PAW double counting = 8809.65392370 -8821.66467008
entropy T*S EENTRO = -0.02071449
eigenvalues EBANDS = -1194.65615743
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95713567 eV
energy without entropy = -58.93642118 energy(sigma->0) = -58.95023084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.4969407E-05 (-0.2756320E-07)
number of electron 76.0000110 magnetization
augmentation part 11.1404578 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1678.73302241
-Hartree energ DENC = -7298.33364977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59841725
PAW double counting = 8809.65398240 -8821.66475944
entropy T*S EENTRO = -0.02066175
eigenvalues EBANDS = -1194.65599552
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95714064 eV
energy without entropy = -58.93647888 energy(sigma->0) = -58.95025339
--------------------------------------------------------------------------------------------------------
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 -96.4909 2 -96.1359 3 -76.8037 4 -86.5190 5 -86.4476
6 -86.4850 7 -85.7110 8 -85.4788 9 -88.0993 10 -85.3845
11 -86.1420 12 -83.3635
E-fermi : -7.0264 XC(G=0): -2.2177 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.8409 2.00000
2 -31.0784 2.00000
3 -30.5145 2.00000
4 -30.4651 2.00000
5 -30.4164 2.00000
6 -29.8725 2.00000
7 -29.4384 2.00000
8 -29.3398 2.00000
9 -25.9871 2.00000
10 -20.7234 2.00000
11 -15.0848 2.00000
12 -14.1456 2.00000
13 -13.7105 2.00000
14 -13.3585 2.00000
15 -12.9656 2.00000
16 -12.6323 2.00000
17 -12.5542 2.00000
18 -12.3266 2.00000
19 -12.0345 2.00000
20 -11.7947 2.00000
21 -11.3907 2.00000
22 -11.3178 2.00000
23 -11.2933 2.00000
24 -10.9229 2.00000
25 -10.7863 2.00000
26 -10.7754 2.00000
27 -10.6429 2.00000
28 -10.4886 2.00000
29 -10.3370 2.00000
30 -10.2995 2.00000
31 -10.2601 2.00000
32 -9.6272 2.00000
33 -9.4089 2.00000
34 -9.3241 2.00000
35 -7.6344 2.00015
36 -7.2318 2.05547
37 -7.1494 1.85368
38 -7.1426 1.82275
39 -6.9245 0.24971
40 -1.3897 0.00000
41 -1.0703 0.00000
42 -0.0081 0.00000
43 0.8462 0.00000
44 0.9685 0.00000
45 1.2091 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.8421 2.00000
2 -31.0800 2.00000
3 -30.5160 2.00000
4 -30.4663 2.00000
5 -30.4177 2.00000
6 -29.8739 2.00000
7 -29.4394 2.00000
8 -29.3413 2.00000
9 -25.9885 2.00000
10 -20.7237 2.00000
11 -15.0856 2.00000
12 -14.1465 2.00000
13 -13.7113 2.00000
14 -13.3595 2.00000
15 -12.9669 2.00000
16 -12.6330 2.00000
17 -12.5557 2.00000
18 -12.3276 2.00000
19 -12.0353 2.00000
20 -11.7956 2.00000
21 -11.3919 2.00000
22 -11.3196 2.00000
23 -11.2947 2.00000
24 -10.9239 2.00000
25 -10.7877 2.00000
26 -10.7765 2.00000
27 -10.6443 2.00000
28 -10.4901 2.00000
29 -10.3384 2.00000
30 -10.3008 2.00000
31 -10.2619 2.00000
32 -9.6286 2.00000
33 -9.4104 2.00000
34 -9.3257 2.00000
35 -7.6362 2.00014
36 -7.2335 2.05692
37 -7.1513 1.86143
38 -7.1443 1.83059
39 -6.9261 0.25834
40 -1.4095 0.00000
41 -1.0328 0.00000
42 0.0086 0.00000
43 0.7789 0.00000
44 0.8901 0.00000
45 1.2517 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.8421 2.00000
2 -31.0798 2.00000
3 -30.5161 2.00000
4 -30.4662 2.00000
5 -30.4177 2.00000
6 -29.8739 2.00000
7 -29.4397 2.00000
8 -29.3411 2.00000
9 -25.9886 2.00000
10 -20.7237 2.00000
11 -15.0857 2.00000
12 -14.1468 2.00000
13 -13.7109 2.00000
14 -13.3594 2.00000
15 -12.9666 2.00000
16 -12.6337 2.00000
17 -12.5553 2.00000
18 -12.3278 2.00000
19 -12.0356 2.00000
20 -11.7961 2.00000
21 -11.3901 2.00000
22 -11.3198 2.00000
23 -11.2942 2.00000
24 -10.9225 2.00000
25 -10.7892 2.00000
26 -10.7777 2.00000
27 -10.6444 2.00000
28 -10.4880 2.00000
29 -10.3382 2.00000
30 -10.3059 2.00000
31 -10.2597 2.00000
32 -9.6287 2.00000
33 -9.4098 2.00000
34 -9.3256 2.00000
35 -7.6368 2.00014
36 -7.2330 2.05646
37 -7.1512 1.86113
38 -7.1441 1.82969
39 -6.9264 0.25981
40 -1.3710 0.00000
41 -0.9136 0.00000
42 -0.4109 0.00000
43 1.0625 0.00000
44 1.1265 0.00000
45 1.3049 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.8421 2.00000
2 -31.0795 2.00000
3 -30.5161 2.00000
4 -30.4665 2.00000
5 -30.4179 2.00000
6 -29.8736 2.00000
7 -29.4399 2.00000
8 -29.3411 2.00000
9 -25.9886 2.00000
10 -20.7237 2.00000
11 -15.0856 2.00000
12 -14.1464 2.00000
13 -13.7112 2.00000
14 -13.3596 2.00000
15 -12.9671 2.00000
16 -12.6333 2.00000
17 -12.5554 2.00000
18 -12.3277 2.00000
19 -12.0356 2.00000
20 -11.7957 2.00000
21 -11.3916 2.00000
22 -11.3190 2.00000
23 -11.2944 2.00000
24 -10.9241 2.00000
25 -10.7879 2.00000
26 -10.7769 2.00000
27 -10.6440 2.00000
28 -10.4904 2.00000
29 -10.3389 2.00000
30 -10.3010 2.00000
31 -10.2618 2.00000
32 -9.6286 2.00000
33 -9.4105 2.00000
34 -9.3253 2.00000
35 -7.6356 2.00014
36 -7.2335 2.05689
37 -7.1510 1.86042
38 -7.1442 1.83043
39 -6.9256 0.25571
40 -1.3882 0.00000
41 -1.0388 0.00000
42 0.0107 0.00000
43 0.5417 0.00000
44 1.0474 0.00000
45 1.3157 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.8421 2.00000
2 -31.0796 2.00000
3 -30.5163 2.00000
4 -30.4659 2.00000
5 -30.4179 2.00000
6 -29.8736 2.00000
7 -29.4397 2.00000
8 -29.3410 2.00000
9 -25.9885 2.00000
10 -20.7236 2.00000
11 -15.0856 2.00000
12 -14.1468 2.00000
13 -13.7108 2.00000
14 -13.3595 2.00000
15 -12.9664 2.00000
16 -12.6336 2.00000
17 -12.5552 2.00000
18 -12.3277 2.00000
19 -12.0356 2.00000
20 -11.7961 2.00000
21 -11.3902 2.00000
22 -11.3197 2.00000
23 -11.2939 2.00000
24 -10.9224 2.00000
25 -10.7891 2.00000
26 -10.7776 2.00000
27 -10.6445 2.00000
28 -10.4879 2.00000
29 -10.3384 2.00000
30 -10.3059 2.00000
31 -10.2599 2.00000
32 -9.6284 2.00000
33 -9.4097 2.00000
34 -9.3257 2.00000
35 -7.6363 2.00014
36 -7.2327 2.05627
37 -7.1512 1.86100
38 -7.1440 1.82933
39 -6.9262 0.25877
40 -1.3881 0.00000
41 -0.8788 0.00000
42 -0.3731 0.00000
43 1.0156 0.00000
44 1.1184 0.00000
45 1.1987 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.8421 2.00000
2 -31.0799 2.00000
3 -30.5159 2.00000
4 -30.4660 2.00000
5 -30.4177 2.00000
6 -29.8739 2.00000
7 -29.4395 2.00000
8 -29.3413 2.00000
9 -25.9885 2.00000
10 -20.7236 2.00000
11 -15.0857 2.00000
12 -14.1469 2.00000
13 -13.7108 2.00000
14 -13.3592 2.00000
15 -12.9667 2.00000
16 -12.6334 2.00000
17 -12.5552 2.00000
18 -12.3276 2.00000
19 -12.0359 2.00000
20 -11.7957 2.00000
21 -11.3900 2.00000
22 -11.3199 2.00000
23 -11.2940 2.00000
24 -10.9226 2.00000
25 -10.7890 2.00000
26 -10.7778 2.00000
27 -10.6446 2.00000
28 -10.4876 2.00000
29 -10.3385 2.00000
30 -10.3061 2.00000
31 -10.2596 2.00000
32 -9.6284 2.00000
33 -9.4102 2.00000
34 -9.3253 2.00000
35 -7.6367 2.00014
36 -7.2325 2.05606
37 -7.1510 1.86019
38 -7.1440 1.82919
39 -6.9263 0.25978
40 -1.3693 0.00000
41 -0.8824 0.00000
42 -0.3723 0.00000
43 0.7377 0.00000
44 1.1078 0.00000
45 1.3770 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.8420 2.00000
2 -31.0798 2.00000
3 -30.5160 2.00000
4 -30.4663 2.00000
5 -30.4177 2.00000
6 -29.8736 2.00000
7 -29.4396 2.00000
8 -29.3411 2.00000
9 -25.9885 2.00000
10 -20.7237 2.00000
11 -15.0855 2.00000
12 -14.1462 2.00000
13 -13.7111 2.00000
14 -13.3596 2.00000
15 -12.9669 2.00000
16 -12.6331 2.00000
17 -12.5552 2.00000
18 -12.3278 2.00000
19 -12.0355 2.00000
20 -11.7958 2.00000
21 -11.3917 2.00000
22 -11.3194 2.00000
23 -11.2946 2.00000
24 -10.9237 2.00000
25 -10.7879 2.00000
26 -10.7766 2.00000
27 -10.6443 2.00000
28 -10.4900 2.00000
29 -10.3385 2.00000
30 -10.3007 2.00000
31 -10.2616 2.00000
32 -9.6287 2.00000
33 -9.4106 2.00000
34 -9.3256 2.00000
35 -7.6361 2.00014
36 -7.2333 2.05674
37 -7.1510 1.86053
38 -7.1441 1.82965
39 -6.9261 0.25836
40 -1.4044 0.00000
41 -1.0032 0.00000
42 0.0269 0.00000
43 0.6411 0.00000
44 0.9433 0.00000
45 1.2109 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.8411 2.00000
2 -31.0789 2.00000
3 -30.5151 2.00000
4 -30.4649 2.00000
5 -30.4166 2.00000
6 -29.8727 2.00000
7 -29.4387 2.00000
8 -29.3400 2.00000
9 -25.9873 2.00000
10 -20.7233 2.00000
11 -15.0852 2.00000
12 -14.1464 2.00000
13 -13.7100 2.00000
14 -13.3586 2.00000
15 -12.9659 2.00000
16 -12.6326 2.00000
17 -12.5542 2.00000
18 -12.3271 2.00000
19 -12.0350 2.00000
20 -11.7951 2.00000
21 -11.3891 2.00000
22 -11.3189 2.00000
23 -11.2931 2.00000
24 -10.9214 2.00000
25 -10.7879 2.00000
26 -10.7767 2.00000
27 -10.6436 2.00000
28 -10.4867 2.00000
29 -10.3372 2.00000
30 -10.3049 2.00000
31 -10.2583 2.00000
32 -9.6273 2.00000
33 -9.4090 2.00000
34 -9.3243 2.00000
35 -7.6355 2.00014
36 -7.2317 2.05535
37 -7.1498 1.85532
38 -7.1426 1.82305
39 -6.9245 0.24985
40 -1.3831 0.00000
41 -0.8502 0.00000
42 -0.3388 0.00000
43 0.8202 0.00000
44 1.1889 0.00000
45 1.2792 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
19.940 27.830 0.006 -0.000 -0.005 0.012 -0.001 -0.010
27.830 38.846 0.009 -0.000 -0.007 0.016 -0.001 -0.013
0.006 0.009 4.392 -0.001 0.002 8.196 -0.001 0.003
-0.000 -0.000 -0.001 4.394 0.000 -0.001 8.200 0.000
-0.005 -0.007 0.002 0.000 4.394 0.003 0.000 8.200
0.012 0.016 8.196 -0.001 0.003 15.304 -0.002 0.005
-0.001 -0.001 -0.001 8.200 0.000 -0.002 15.313 0.001
-0.010 -0.013 0.003 0.000 8.200 0.005 0.001 15.311
total augmentation occupancy for first ion, spin component: 1
12.693 -6.891 1.076 0.262 -0.403 -0.440 -0.102 0.160
-6.891 3.992 -0.769 -0.173 0.314 0.290 0.062 -0.112
1.076 -0.769 4.931 -0.369 0.740 -1.560 0.153 -0.330
0.262 -0.173 -0.369 6.381 0.134 0.153 -2.194 -0.056
-0.403 0.314 0.740 0.134 6.125 -0.331 -0.056 -2.076
-0.440 0.290 -1.560 0.153 -0.331 0.524 -0.061 0.139
-0.102 0.062 0.153 -2.194 -0.056 -0.061 0.790 0.022
0.160 -0.112 -0.330 -0.056 -2.076 0.139 0.022 0.739
------------------------ 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 452.89668 2707.97977 -1482.14829 -57.89111 34.02882 -225.78109
Hartree 2222.70042 4507.60136 568.02869 -88.91029 53.76165 -146.33299
E(xc) -406.91920 -407.47927 -407.93203 0.20371 -0.03332 -0.34153
Local -3739.54767 -8331.35894 -173.91452 156.46875 -91.60595 363.36264
n-local -302.33633 -310.40094 -301.49582 -0.79731 -0.22362 0.23675
augment 147.91418 154.47975 150.14881 -0.71064 0.90878 0.67808
Kinetic 1595.03532 1650.13919 1614.32229 -7.73080 3.80880 8.15452
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1779678 -8.9604508 -12.9122329 0.6323215 0.6451577 -0.0236177
in kB -16.3069093 -14.3562311 -20.6876868 1.0130911 1.0336571 -0.0378398
external PRESSURE = -17.1169424 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
-----------------------------------------------------------------------------------------------
0.396E+02 -.428E+02 0.205E+00 -.379E+02 0.411E+02 0.194E-01 -.178E+01 0.168E+01 -.157E+00 0.673E-03 -.884E-03 0.125E-04
0.449E+02 0.492E+02 -.682E+01 -.475E+02 -.530E+02 0.616E+01 0.225E+01 0.309E+01 0.768E+00 -.345E-03 0.814E-03 -.748E-04
0.655E+02 0.702E+01 -.931E+02 -.828E+02 -.326E+02 0.108E+03 0.176E+02 0.259E+02 -.142E+02 -.157E-03 0.540E-03 -.135E-03
0.303E+02 -.195E+03 0.337E+03 -.261E+02 0.220E+03 -.381E+03 -.432E+01 -.248E+02 0.445E+02 0.519E-03 -.965E-03 0.248E-03
-.134E+03 -.206E+03 -.309E+03 0.160E+03 0.231E+03 0.345E+03 -.259E+02 -.242E+02 -.363E+02 0.167E-03 -.133E-02 -.343E-03
0.383E+03 -.660E+02 -.104E+03 -.432E+03 0.559E+02 0.118E+03 0.487E+02 0.104E+02 -.136E+02 0.138E-02 -.647E-03 -.148E-03
0.328E+03 -.165E+02 -.224E+03 -.359E+03 0.414E+02 0.249E+03 0.309E+02 -.253E+02 -.247E+02 0.857E-03 0.120E-02 -.348E-03
-.226E+02 0.256E+03 -.305E+03 0.392E+02 -.288E+03 0.338E+03 -.170E+02 0.326E+02 -.341E+02 -.106E-02 0.262E-03 0.379E-03
-.463E+03 -.138E+03 0.976E+02 0.512E+03 0.145E+03 -.113E+03 -.487E+02 -.684E+01 0.157E+02 -.288E-02 0.171E-03 0.762E-03
0.266E+03 0.185E+03 0.304E+03 -.292E+03 -.204E+03 -.340E+03 0.262E+02 0.187E+02 0.363E+02 0.498E-04 0.497E-03 -.192E-03
-.179E+03 0.216E+02 0.337E+03 0.215E+03 -.783E+01 -.362E+03 -.371E+02 -.138E+02 0.250E+02 -.215E-02 0.264E-02 -.579E-03
-.348E+03 0.148E+03 -.321E+02 0.351E+03 -.149E+03 0.326E+02 -.269E+01 0.843E+00 -.438E+00 -.420E-03 0.444E-03 -.173E-03
-----------------------------------------------------------------------------------------------
0.119E+02 0.182E+01 0.140E+01 0.568E-13 0.000E+00 0.284E-13 -.119E+02 -.181E+01 -.139E+01 -.337E-02 0.274E-02 -.592E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.04518 7.69343 5.37020 -0.053832 0.074510 0.066959
3.16225 3.67122 5.10778 -0.309519 -0.639839 0.105548
3.92396 6.10556 5.34790 0.294993 0.332707 0.299486
3.16911 8.45355 3.98766 -0.134797 -0.051449 0.142642
3.84188 8.45607 6.50839 -0.234713 0.175272 -0.023479
1.54495 7.39329 5.78013 0.313045 0.215603 -0.151345
2.12478 4.60332 5.92230 0.191762 -0.424617 -0.452552
3.65475 2.61592 6.20450 -0.451506 0.421802 -0.592695
5.17874 6.42572 4.92249 0.257056 0.301893 -0.011970
2.28120 3.03568 3.92693 0.095167 -0.071483 0.618548
4.39150 4.21321 4.20289 -0.514169 -0.071000 -0.042089
5.92572 3.06056 5.19154 0.546513 -0.263398 0.040948
-----------------------------------------------------------------------------------
total drift: 0.006636 0.011856 0.007982
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.9571406355 eV
energy without entropy= -58.9364788845 energy(sigma->0) = -58.95025339
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.636 0.941 0.487 2.064
2 0.601 0.899 0.498 1.997
3 1.083 1.831 0.028 2.942
4 1.477 3.741 0.006 5.224
5 1.477 3.739 0.006 5.223
6 1.477 3.739 0.006 5.223
7 1.476 3.741 0.006 5.223
8 1.477 3.736 0.006 5.219
9 1.497 3.631 0.015 5.143
10 1.475 3.744 0.006 5.225
11 1.487 3.711 0.006 5.204
12 1.496 3.563 0.000 5.059
--------------------------------------------------
tot 15.66 37.02 1.07 53.75
total amount of memory used by VASP MPI-rank0 241671. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1623. 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): 208.273
User time (sec): 207.133
System time (sec): 1.140
Elapsed time (sec): 208.473
Maximum memory used (kb): 925196.
Average memory used (kb): N/A
Minor page faults: 211428
Major page faults: 0
Voluntary context switches: 3295