./iterations/neb0_image04_iter59_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 02:17:26
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 0.302 0.756 0.539- 6 1.57 5 1.58 4 1.58 3 1.83
2 0.319 0.394 0.514- 8 1.58 10 1.60 7 1.63 11 1.67 3 2.09
3 0.383 0.593 0.527- 9 1.38 1 1.83 2 2.09
4 0.316 0.829 0.400- 1 1.58
5 0.382 0.832 0.652- 1 1.58
6 0.150 0.744 0.578- 1 1.57
7 0.198 0.466 0.595- 2 1.63
8 0.366 0.288 0.621- 2 1.58
9 0.513 0.629 0.502- 3 1.38
10 0.227 0.330 0.399- 2 1.60
11 0.455 0.400 0.418- 2 1.67
12 0.612 0.311 0.503-
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)
0.301923460 0.756238540 0.539212150
0.319362430 0.394044210 0.513789860
0.382513970 0.592862550 0.527296900
0.315954150 0.829430140 0.400012610
0.382041250 0.832430410 0.651767050
0.150132310 0.743576490 0.578035340
0.197924430 0.465642310 0.594733360
0.366397000 0.288106060 0.620820900
0.513363570 0.628813730 0.502330250
0.227423500 0.330224860 0.398811400
0.455491620 0.400284160 0.417537850
0.611876040 0.311098330 0.502923080
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)
0.30192346 0.75623854 0.53921215
0.31936243 0.39404421 0.51378986
0.38251397 0.59286255 0.52729690
0.31595415 0.82943014 0.40001261
0.38204125 0.83243041 0.65176705
0.15013231 0.74357649 0.57803534
0.19792443 0.46564231 0.59473336
0.36639700 0.28810606 0.62082090
0.51336357 0.62881373 0.50233025
0.22742350 0.33022486 0.39881140
0.45549162 0.40028416 0.41753785
0.61187604 0.31109833 0.50292308
position of ions in cartesian coordinates (Angst):
3.01923460 7.56238540 5.39212150
3.19362430 3.94044210 5.13789860
3.82513970 5.92862550 5.27296900
3.15954150 8.29430140 4.00012610
3.82041250 8.32430410 6.51767050
1.50132310 7.43576490 5.78035340
1.97924430 4.65642310 5.94733360
3.66397000 2.88106060 6.20820900
5.13363570 6.28813730 5.02330250
2.27423500 3.30224860 3.98811400
4.55491620 4.00284160 4.17537850
6.11876040 3.11098330 5.02923080
--------------------------------------------------------------------------------------------------------
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 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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 2271
Maximum index for augmentation-charges 4061 (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) : 0.7968723E+03 (-0.2588155E+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 = 1776.52219139
-Hartree energ DENC = -7278.26040909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15634569
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00252338
eigenvalues EBANDS = -449.36220988
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.87231014 eV
energy without entropy = 796.86978677 energy(sigma->0) = 796.87146902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6930971E+03 (-0.6738600E+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 = 1776.52219139
-Hartree energ DENC = -7278.26040909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15634569
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00773891
eigenvalues EBANDS = -1142.44902474
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.77523300 eV
energy without entropy = 103.78297191 energy(sigma->0) = 103.77781263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.1644581E+03 (-0.1638037E+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 = 1776.52219139
-Hartree energ DENC = -7278.26040909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15634569
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00179077
eigenvalues EBANDS = -1306.91668663
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.68289922 eV
energy without entropy = -60.68468999 energy(sigma->0) = -60.68349614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4736981E+01 (-0.4724265E+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 = 1776.52219139
-Hartree energ DENC = -7278.26040909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15634569
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01181053
eigenvalues EBANDS = -1311.66368732
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.41988014 eV
energy without entropy = -65.43169068 energy(sigma->0) = -65.42381699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.7140521E-01 (-0.7130177E-01)
number of electron 76.0000204 magnetization
augmentation part 12.1071194 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20760E+01
rms(prec ) = 0.26343E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7278.26040909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15634569
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01177926
eigenvalues EBANDS = -1311.73506125
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.49128535 eV
energy without entropy = -65.50306461 energy(sigma->0) = -65.49521177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1125218E+00 (-0.1308502E+02)
number of electron 76.0000173 magnetization
augmentation part 10.9738456 magnetization
Broyden mixing:
rms(total) = 0.21163E+01 rms(broyden)= 0.21072E+01
rms(prec ) = 0.26878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4937
0.4937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7379.69450257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14466830
PAW double counting = 6504.99937897 -6520.02698139
entropy T*S EENTRO = 0.02518170
eigenvalues EBANDS = -1214.30624733
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.60380713 eV
energy without entropy = -65.62898883 energy(sigma->0) = -65.61220103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.6551985E+01 (-0.1605838E+01)
number of electron 76.0000191 magnetization
augmentation part 11.1399812 magnetization
Broyden mixing:
rms(total) = 0.89080E+00 rms(broyden)= 0.88815E+00
rms(prec ) = 0.10151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
0.9488 0.5669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7375.93807834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83109489
PAW double counting = 6986.54990088 -7000.50408484
entropy T*S EENTRO = 0.04383766
eigenvalues EBANDS = -1212.28918756
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.05182213 eV
energy without entropy = -59.09565980 energy(sigma->0) = -59.06643469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3124383E+00 (-0.1180939E+01)
number of electron 76.0000189 magnetization
augmentation part 11.3351247 magnetization
Broyden mixing:
rms(total) = 0.95341E+00 rms(broyden)= 0.94668E+00
rms(prec ) = 0.13980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8533
1.5995 0.4801 0.4801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7377.57290348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02739551
PAW double counting = 7692.30744135 -7705.48803751
entropy T*S EENTRO = 0.05213021
eigenvalues EBANDS = -1211.94498175
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.36426048 eV
energy without entropy = -59.41639069 energy(sigma->0) = -59.38163722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.7760712E+00 (-0.2821369E+01)
number of electron 76.0000172 magnetization
augmentation part 11.0363396 magnetization
Broyden mixing:
rms(total) = 0.11091E+01 rms(broyden)= 0.11037E+01
rms(prec ) = 0.16266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7882
1.5833 0.8196 0.3750 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7385.48307889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64995314
PAW double counting = 8362.34963999 -8375.19326888
entropy T*S EENTRO = -0.11875820
eigenvalues EBANDS = -1205.59951398
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.14033166 eV
energy without entropy = -60.02157346 energy(sigma->0) = -60.10074559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.8529151E+00 (-0.1052638E+01)
number of electron 76.0000191 magnetization
augmentation part 11.2984081 magnetization
Broyden mixing:
rms(total) = 0.86302E+00 rms(broyden)= 0.85625E+00
rms(prec ) = 0.12889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9236
2.0768 0.9153 0.9153 0.3554 0.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7385.74566791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52963465
PAW double counting = 8503.82775645 -8516.39990919
entropy T*S EENTRO = 0.01689154
eigenvalues EBANDS = -1204.77081733
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.28741660 eV
energy without entropy = -59.30430814 energy(sigma->0) = -59.29304712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.7360068E-01 (-0.8901240E+00)
number of electron 76.0000188 magnetization
augmentation part 11.0448862 magnetization
Broyden mixing:
rms(total) = 0.81012E+00 rms(broyden)= 0.79879E+00
rms(prec ) = 0.10830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8087
2.1317 1.0481 0.5906 0.3933 0.3933 0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7391.22791304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88890205
PAW double counting = 8866.43541892 -8878.71874284
entropy T*S EENTRO = 0.04898069
eigenvalues EBANDS = -1199.89515689
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.21381593 eV
energy without entropy = -59.26279662 energy(sigma->0) = -59.23014282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.3554738E+00 (-0.8403420E-01)
number of electron 76.0000190 magnetization
augmentation part 11.1225783 magnetization
Broyden mixing:
rms(total) = 0.37100E+00 rms(broyden)= 0.37033E+00
rms(prec ) = 0.44996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7467
2.1347 1.0564 0.5813 0.3735 0.3735 0.3538 0.3538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.33477552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88230779
PAW double counting = 8889.87897503 -8902.10720684
entropy T*S EENTRO = 0.05977152
eigenvalues EBANDS = -1200.49210929
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.85834213 eV
energy without entropy = -58.91811365 energy(sigma->0) = -58.87826597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.2912439E-03 (-0.1061715E-01)
number of electron 76.0000190 magnetization
augmentation part 11.1510976 magnetization
Broyden mixing:
rms(total) = 0.23749E+00 rms(broyden)= 0.23634E+00
rms(prec ) = 0.28806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7967
2.0923 1.1318 0.6424 0.6424 0.5758 0.5758 0.3564 0.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.18904778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86163134
PAW double counting = 8890.88399811 -8903.10373019
entropy T*S EENTRO = 0.04976543
eigenvalues EBANDS = -1200.61594546
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.85863337 eV
energy without entropy = -58.90839880 energy(sigma->0) = -58.87522185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3824915E-01 (-0.3622559E-01)
number of electron 76.0000186 magnetization
augmentation part 11.0919362 magnetization
Broyden mixing:
rms(total) = 0.45728E+00 rms(broyden)= 0.45629E+00
rms(prec ) = 0.63806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
1.7455 1.7455 0.9514 0.9514 0.9585 0.4749 0.4749 0.3449 0.3449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7389.98560497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84601803
PAW double counting = 8874.91049018 -8887.09236598
entropy T*S EENTRO = 0.03479108
eigenvalues EBANDS = -1200.86490604
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89688252 eV
energy without entropy = -58.93167360 energy(sigma->0) = -58.90847954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.1514367E+00 (-0.3965093E+00)
number of electron 76.0000190 magnetization
augmentation part 11.2775957 magnetization
Broyden mixing:
rms(total) = 0.82407E+00 rms(broyden)= 0.81702E+00
rms(prec ) = 0.12200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8912
2.1218 2.1218 0.8645 0.8645 0.6535 0.6535 0.4829 0.4829 0.3330 0.3330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7389.69213300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82446944
PAW double counting = 8838.98338545 -8851.11789224
entropy T*S EENTRO = 0.06912037
eigenvalues EBANDS = -1201.36996439
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.04831919 eV
energy without entropy = -59.11743956 energy(sigma->0) = -59.07135931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 823
total energy-change (2. order) : 0.2237168E+00 (-0.6425747E-01)
number of electron 76.0000186 magnetization
augmentation part 11.1819923 magnetization
Broyden mixing:
rms(total) = 0.26960E+00 rms(broyden)= 0.26795E+00
rms(prec ) = 0.32616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8464
2.4457 1.8492 1.0188 0.6924 0.6924 0.5422 0.5422 0.4305 0.4305 0.3331
0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7389.90420413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88205615
PAW double counting = 8861.41687197 -8873.52381564
entropy T*S EENTRO = -0.02151350
eigenvalues EBANDS = -1200.92869240
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.82460238 eV
energy without entropy = -58.80308888 energy(sigma->0) = -58.81743122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.2233195E-01 (-0.1083829E-02)
number of electron 76.0000185 magnetization
augmentation part 11.1761251 magnetization
Broyden mixing:
rms(total) = 0.20343E+00 rms(broyden)= 0.20318E+00
rms(prec ) = 0.24886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8365
2.4539 1.7354 0.9875 0.7880 0.7880 0.6386 0.5071 0.5071 0.4823 0.4823
0.3336 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.14401444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87800198
PAW double counting = 8871.39769386 -8883.49264291
entropy T*S EENTRO = -0.01966863
eigenvalues EBANDS = -1200.72099938
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84693433 eV
energy without entropy = -58.82726570 energy(sigma->0) = -58.84037812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.1379500E-01 (-0.3375243E-02)
number of electron 76.0000187 magnetization
augmentation part 11.1781066 magnetization
Broyden mixing:
rms(total) = 0.15700E+00 rms(broyden)= 0.15562E+00
rms(prec ) = 0.24080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8274
2.4687 1.7262 0.8871 0.8871 0.9227 0.6778 0.5473 0.5473 0.4939 0.4939
0.3328 0.3328 0.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.45819361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87354279
PAW double counting = 8879.06446254 -8891.15842949
entropy T*S EENTRO = 0.01554647
eigenvalues EBANDS = -1200.45235321
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86072933 eV
energy without entropy = -58.87627580 energy(sigma->0) = -58.86591149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 879
total energy-change (2. order) :-0.2485476E-01 (-0.1307230E-02)
number of electron 76.0000188 magnetization
augmentation part 11.1911111 magnetization
Broyden mixing:
rms(total) = 0.24749E+00 rms(broyden)= 0.24737E+00
rms(prec ) = 0.38314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
2.5414 2.2757 0.9077 0.9077 0.9571 0.9571 0.8299 0.5761 0.5761 0.4757
0.4757 0.5623 0.3334 0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.47821120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86111181
PAW double counting = 8873.87681194 -8885.96376439
entropy T*S EENTRO = 0.03083188
eigenvalues EBANDS = -1200.46705933
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88558409 eV
energy without entropy = -58.91641597 energy(sigma->0) = -58.89586138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.6666406E-02 (-0.2571157E-01)
number of electron 76.0000185 magnetization
augmentation part 11.1312362 magnetization
Broyden mixing:
rms(total) = 0.19816E+00 rms(broyden)= 0.19598E+00
rms(prec ) = 0.30004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
2.8661 2.4030 0.9469 0.9469 1.0855 0.8820 0.8820 0.5436 0.5436 0.4835
0.4835 0.3339 0.3339 0.4408 0.4408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.28209095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86437649
PAW double counting = 8859.81588171 -8871.89450730
entropy T*S EENTRO = -0.02390904
eigenvalues EBANDS = -1200.61336377
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87891768 eV
energy without entropy = -58.85500864 energy(sigma->0) = -58.87094800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.2312995E-02 (-0.6053613E-02)
number of electron 76.0000186 magnetization
augmentation part 11.1606296 magnetization
Broyden mixing:
rms(total) = 0.43552E-01 rms(broyden)= 0.42495E-01
rms(prec ) = 0.54961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9023
2.8479 2.3837 1.2741 0.8867 0.8867 0.8379 0.8379 0.7950 0.5313 0.5313
0.4789 0.4789 0.3337 0.3337 0.4995 0.4995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.35753557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85556666
PAW double counting = 8854.75797996 -8866.83901001
entropy T*S EENTRO = -0.00056244
eigenvalues EBANDS = -1200.55236446
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88123068 eV
energy without entropy = -58.88066824 energy(sigma->0) = -58.88104320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.3838108E-02 (-0.2967309E-03)
number of electron 76.0000187 magnetization
augmentation part 11.1570646 magnetization
Broyden mixing:
rms(total) = 0.17851E-01 rms(broyden)= 0.17140E-01
rms(prec ) = 0.25937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9394
3.0399 2.3234 1.5915 0.8790 0.8790 1.0510 0.9415 0.9415 0.5388 0.5388
0.4807 0.4807 0.6006 0.6006 0.3338 0.3338 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.44841842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85734454
PAW double counting = 8859.77591980 -8871.86097527
entropy T*S EENTRO = 0.00514990
eigenvalues EBANDS = -1200.46878452
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88506879 eV
energy without entropy = -58.89021868 energy(sigma->0) = -58.88678542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.2194159E-02 (-0.4477338E-04)
number of electron 76.0000187 magnetization
augmentation part 11.1591433 magnetization
Broyden mixing:
rms(total) = 0.29053E-01 rms(broyden)= 0.29016E-01
rms(prec ) = 0.44432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9848
3.2225 2.3316 1.9676 0.8757 0.8757 1.0979 1.0979 0.9476 0.9476 0.5399
0.5399 0.4803 0.4803 0.3338 0.3338 0.6149 0.6149 0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.41153534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85307514
PAW double counting = 8863.52721901 -8875.61590362
entropy T*S EENTRO = 0.00623408
eigenvalues EBANDS = -1200.50104740
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88726295 eV
energy without entropy = -58.89349702 energy(sigma->0) = -58.88934097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.5338760E-03 (-0.3277018E-03)
number of electron 76.0000186 magnetization
augmentation part 11.1522534 magnetization
Broyden mixing:
rms(total) = 0.21690E-01 rms(broyden)= 0.21451E-01
rms(prec ) = 0.32495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1293
5.3574 2.6521 2.3995 1.3423 0.8734 0.8734 0.9632 0.9632 0.9394 0.7973
0.5396 0.5396 0.4802 0.4802 0.5848 0.5848 0.3338 0.3338 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.38270794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85149112
PAW double counting = 8865.35677541 -8877.45083070
entropy T*S EENTRO = 0.00043188
eigenvalues EBANDS = -1200.51765177
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88779682 eV
energy without entropy = -58.88822870 energy(sigma->0) = -58.88794078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.5166857E-03 (-0.1482851E-04)
number of electron 76.0000186 magnetization
augmentation part 11.1520133 magnetization
Broyden mixing:
rms(total) = 0.22660E-01 rms(broyden)= 0.22625E-01
rms(prec ) = 0.32509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1249
5.6316 2.6325 2.4628 1.3754 0.8741 0.8741 0.9662 0.9662 0.8505 0.7937
0.7937 0.5391 0.5391 0.4802 0.4802 0.3338 0.3338 0.6289 0.5177 0.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.40116589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85097626
PAW double counting = 8866.20600168 -8878.30200011
entropy T*S EENTRO = 0.00219027
eigenvalues EBANDS = -1200.49901090
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88831351 eV
energy without entropy = -58.89050378 energy(sigma->0) = -58.88904360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.9805522E-04 (-0.1069454E-04)
number of electron 76.0000186 magnetization
augmentation part 11.1521545 magnetization
Broyden mixing:
rms(total) = 0.21244E-01 rms(broyden)= 0.21222E-01
rms(prec ) = 0.32601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
5.9403 2.9459 2.3407 1.4565 1.4565 0.8748 0.8748 1.0155 1.0155 0.9345
0.9345 0.5392 0.5392 0.4802 0.4802 0.3338 0.3338 0.6523 0.6523 0.5398
0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.38968816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85076263
PAW double counting = 8866.20123059 -8878.29718813
entropy T*S EENTRO = 0.00038794
eigenvalues EBANDS = -1200.50841551
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88821545 eV
energy without entropy = -58.88860339 energy(sigma->0) = -58.88834477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 726
total energy-change (2. order) :-0.2011348E-03 (-0.2087467E-03)
number of electron 76.0000187 magnetization
augmentation part 11.1574996 magnetization
Broyden mixing:
rms(total) = 0.16492E-01 rms(broyden)= 0.16238E-01
rms(prec ) = 0.24563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
6.4960 2.7487 2.2948 2.2948 1.4123 0.8745 0.8745 1.0162 1.0162 0.9991
0.9035 0.9035 0.5392 0.5392 0.4802 0.4802 0.3338 0.3338 0.6419 0.6419
0.5341 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.39269730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85010072
PAW double counting = 8866.03219828 -8878.12840748
entropy T*S EENTRO = 0.00320174
eigenvalues EBANDS = -1200.50750773
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88841659 eV
energy without entropy = -58.89161833 energy(sigma->0) = -58.88948384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1662055E-03 (-0.4060966E-05)
number of electron 76.0000187 magnetization
augmentation part 11.1570561 magnetization
Broyden mixing:
rms(total) = 0.12651E-01 rms(broyden)= 0.12645E-01
rms(prec ) = 0.18807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
6.9401 2.7945 2.4730 2.4730 0.8747 0.8747 1.2235 1.2235 1.1890 0.9769
0.9769 0.7558 0.7558 0.5392 0.5392 0.4802 0.4802 0.3338 0.3338 0.6518
0.6518 0.5322 0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.38488773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84988957
PAW double counting = 8865.55786060 -8877.65329012
entropy T*S EENTRO = 0.00263430
eigenvalues EBANDS = -1200.51548460
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88858279 eV
energy without entropy = -58.89121709 energy(sigma->0) = -58.88946089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) : 0.2340155E-04 (-0.1499288E-04)
number of electron 76.0000186 magnetization
augmentation part 11.1556477 magnetization
Broyden mixing:
rms(total) = 0.30184E-02 rms(broyden)= 0.29285E-02
rms(prec ) = 0.42297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
7.3051 3.2514 2.4906 1.9688 1.3514 1.3514 0.8748 0.8748 1.0552 1.0552
1.1211 0.8379 0.8379 0.5392 0.5392 0.7884 0.4802 0.4802 0.3338 0.3338
0.6488 0.6488 0.5317 0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.39069075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85029294
PAW double counting = 8865.59517497 -8877.69029814
entropy T*S EENTRO = 0.00213147
eigenvalues EBANDS = -1200.50986507
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88855939 eV
energy without entropy = -58.89069086 energy(sigma->0) = -58.88926988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.8667364E-04 (-0.7019336E-06)
number of electron 76.0000186 magnetization
augmentation part 11.1555471 magnetization
Broyden mixing:
rms(total) = 0.24307E-02 rms(broyden)= 0.24091E-02
rms(prec ) = 0.37018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
7.4566 3.3013 2.4828 2.3353 2.0503 0.8748 0.8748 1.1756 1.1756 1.1496
1.0108 1.0108 0.8521 0.8521 0.5392 0.5392 0.4802 0.4802 0.3338 0.3338
0.6966 0.6966 0.6531 0.5330 0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.39376539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85025793
PAW double counting = 8865.79057225 -8877.88570794
entropy T*S EENTRO = 0.00244018
eigenvalues EBANDS = -1200.50713828
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88864607 eV
energy without entropy = -58.89108625 energy(sigma->0) = -58.88945946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.2189344E-04 (-0.2932374E-05)
number of electron 76.0000186 magnetization
augmentation part 11.1549287 magnetization
Broyden mixing:
rms(total) = 0.23265E-02 rms(broyden)= 0.22989E-02
rms(prec ) = 0.35515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
7.6844 3.8258 2.5703 2.3132 1.5960 1.5960 0.8748 0.8748 1.1605 1.1605
1.0120 1.0120 0.9582 0.8366 0.8366 0.5392 0.5392 0.4802 0.4802 0.3338
0.3338 0.7141 0.7141 0.6475 0.5330 0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.39176510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85023299
PAW double counting = 8865.74465579 -8877.83966177
entropy T*S EENTRO = 0.00186744
eigenvalues EBANDS = -1200.50869249
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88866796 eV
energy without entropy = -58.89053540 energy(sigma->0) = -58.88929044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5930558E-05 (-0.4929286E-06)
number of electron 76.0000186 magnetization
augmentation part 11.1549287 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1776.52219139
-Hartree energ DENC = -7390.39297027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85021015
PAW double counting = 8865.72006345 -8877.81510805
entropy T*S EENTRO = 0.00201484
eigenvalues EBANDS = -1200.50757920
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88867389 eV
energy without entropy = -58.89068873 energy(sigma->0) = -58.88934550
--------------------------------------------------------------------------------------------------------
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 -96.7006 2 -95.8404 3 -77.3643 4 -86.5688 5 -86.5532
6 -86.5158 7 -85.2246 8 -85.2279 9 -88.3148 10 -85.0026
11 -86.2770 12 -84.2781
E-fermi : -7.5966 XC(G=0): -2.2031 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.9715 2.00000
2 -31.2039 2.00000
3 -30.5370 2.00000
4 -30.5112 2.00000
5 -30.4001 2.00000
6 -29.6484 2.00000
7 -29.1900 2.00000
8 -28.8886 2.00000
9 -26.7233 2.00000
10 -21.3168 2.00000
11 -15.2848 2.00000
12 -14.7781 2.00000
13 -13.8015 2.00000
14 -13.3974 2.00000
15 -13.1821 2.00000
16 -12.7322 2.00000
17 -12.6846 2.00000
18 -12.3238 2.00000
19 -11.8970 2.00000
20 -11.5807 2.00000
21 -11.3973 2.00000
22 -11.3914 2.00000
23 -11.3189 2.00000
24 -11.0855 2.00000
25 -10.8503 2.00000
26 -10.7601 2.00000
27 -10.5357 2.00000
28 -10.3606 2.00000
29 -10.2138 2.00000
30 -10.0656 2.00000
31 -9.9037 2.00000
32 -9.3483 2.00000
33 -9.1115 2.00000
34 -8.8468 2.00000
35 -8.7468 2.00000
36 -7.7828 2.03273
37 -7.7434 1.94236
38 -7.7205 1.85682
39 -7.4744 0.14987
40 -2.0794 0.00000
41 -1.1060 0.00000
42 0.3922 0.00000
43 0.7823 0.00000
44 0.9605 0.00000
45 1.2815 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.9727 2.00000
2 -31.2054 2.00000
3 -30.5383 2.00000
4 -30.5125 2.00000
5 -30.4014 2.00000
6 -29.6498 2.00000
7 -29.1912 2.00000
8 -28.8901 2.00000
9 -26.7247 2.00000
10 -21.3171 2.00000
11 -15.2857 2.00000
12 -14.7789 2.00000
13 -13.8022 2.00000
14 -13.3984 2.00000
15 -13.1834 2.00000
16 -12.7330 2.00000
17 -12.6859 2.00000
18 -12.3246 2.00000
19 -11.8981 2.00000
20 -11.5819 2.00000
21 -11.3988 2.00000
22 -11.3927 2.00000
23 -11.3200 2.00000
24 -11.0867 2.00000
25 -10.8517 2.00000
26 -10.7613 2.00000
27 -10.5370 2.00000
28 -10.3620 2.00000
29 -10.2150 2.00000
30 -10.0668 2.00000
31 -9.9050 2.00000
32 -9.3500 2.00000
33 -9.1130 2.00000
34 -8.8482 2.00000
35 -8.7483 2.00000
36 -7.7846 2.03544
37 -7.7452 1.94787
38 -7.7229 1.86707
39 -7.4764 0.15896
40 -2.0908 0.00000
41 -1.0728 0.00000
42 0.3968 0.00000
43 0.7806 0.00000
44 1.0248 0.00000
45 1.0782 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.9727 2.00000
2 -31.2050 2.00000
3 -30.5385 2.00000
4 -30.5127 2.00000
5 -30.4014 2.00000
6 -29.6496 2.00000
7 -29.1915 2.00000
8 -28.8901 2.00000
9 -26.7247 2.00000
10 -21.3170 2.00000
11 -15.2858 2.00000
12 -14.7792 2.00000
13 -13.8020 2.00000
14 -13.3980 2.00000
15 -13.1830 2.00000
16 -12.7339 2.00000
17 -12.6860 2.00000
18 -12.3249 2.00000
19 -11.8980 2.00000
20 -11.5820 2.00000
21 -11.3976 2.00000
22 -11.3934 2.00000
23 -11.3176 2.00000
24 -11.0869 2.00000
25 -10.8522 2.00000
26 -10.7621 2.00000
27 -10.5376 2.00000
28 -10.3623 2.00000
29 -10.2133 2.00000
30 -10.0672 2.00000
31 -9.9072 2.00000
32 -9.3498 2.00000
33 -9.1123 2.00000
34 -8.8483 2.00000
35 -8.7487 2.00000
36 -7.7847 2.03552
37 -7.7452 1.94804
38 -7.7220 1.86343
39 -7.4762 0.15822
40 -2.0812 0.00000
41 -0.9856 0.00000
42 -0.0240 0.00000
43 0.9262 0.00000
44 1.0491 0.00000
45 1.3142 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.9727 2.00000
2 -31.2051 2.00000
3 -30.5386 2.00000
4 -30.5125 2.00000
5 -30.4016 2.00000
6 -29.6497 2.00000
7 -29.1912 2.00000
8 -28.8901 2.00000
9 -26.7247 2.00000
10 -21.3171 2.00000
11 -15.2857 2.00000
12 -14.7789 2.00000
13 -13.8021 2.00000
14 -13.3984 2.00000
15 -13.1835 2.00000
16 -12.7334 2.00000
17 -12.6858 2.00000
18 -12.3249 2.00000
19 -11.8985 2.00000
20 -11.5820 2.00000
21 -11.3985 2.00000
22 -11.3927 2.00000
23 -11.3198 2.00000
24 -11.0864 2.00000
25 -10.8518 2.00000
26 -10.7613 2.00000
27 -10.5368 2.00000
28 -10.3625 2.00000
29 -10.2152 2.00000
30 -10.0672 2.00000
31 -9.9049 2.00000
32 -9.3500 2.00000
33 -9.1130 2.00000
34 -8.8481 2.00000
35 -8.7480 2.00000
36 -7.7849 2.03579
37 -7.7452 1.94796
38 -7.7223 1.86471
39 -7.4755 0.15509
40 -2.0821 0.00000
41 -1.0719 0.00000
42 0.3980 0.00000
43 0.5560 0.00000
44 1.0364 0.00000
45 1.3383 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.9727 2.00000
2 -31.2050 2.00000
3 -30.5384 2.00000
4 -30.5127 2.00000
5 -30.4013 2.00000
6 -29.6496 2.00000
7 -29.1912 2.00000
8 -28.8902 2.00000
9 -26.7246 2.00000
10 -21.3170 2.00000
11 -15.2857 2.00000
12 -14.7791 2.00000
13 -13.8021 2.00000
14 -13.3979 2.00000
15 -13.1831 2.00000
16 -12.7338 2.00000
17 -12.6859 2.00000
18 -12.3247 2.00000
19 -11.8979 2.00000
20 -11.5823 2.00000
21 -11.3977 2.00000
22 -11.3929 2.00000
23 -11.3178 2.00000
24 -11.0868 2.00000
25 -10.8521 2.00000
26 -10.7620 2.00000
27 -10.5372 2.00000
28 -10.3624 2.00000
29 -10.2134 2.00000
30 -10.0673 2.00000
31 -9.9071 2.00000
32 -9.3497 2.00000
33 -9.1119 2.00000
34 -8.8482 2.00000
35 -8.7489 2.00000
36 -7.7839 2.03443
37 -7.7452 1.94779
38 -7.7219 1.86313
39 -7.4771 0.16199
40 -2.0887 0.00000
41 -0.9569 0.00000
42 0.0330 0.00000
43 0.9462 0.00000
44 1.1218 0.00000
45 1.1597 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.9726 2.00000
2 -31.2052 2.00000
3 -30.5382 2.00000
4 -30.5127 2.00000
5 -30.4014 2.00000
6 -29.6496 2.00000
7 -29.1909 2.00000
8 -28.8902 2.00000
9 -26.7247 2.00000
10 -21.3170 2.00000
11 -15.2859 2.00000
12 -14.7792 2.00000
13 -13.8020 2.00000
14 -13.3979 2.00000
15 -13.1833 2.00000
16 -12.7335 2.00000
17 -12.6858 2.00000
18 -12.3247 2.00000
19 -11.8980 2.00000
20 -11.5822 2.00000
21 -11.3978 2.00000
22 -11.3932 2.00000
23 -11.3177 2.00000
24 -11.0869 2.00000
25 -10.8522 2.00000
26 -10.7619 2.00000
27 -10.5374 2.00000
28 -10.3622 2.00000
29 -10.2134 2.00000
30 -10.0675 2.00000
31 -9.9069 2.00000
32 -9.3500 2.00000
33 -9.1123 2.00000
34 -8.8481 2.00000
35 -8.7488 2.00000
36 -7.7844 2.03505
37 -7.7452 1.94804
38 -7.7217 1.86221
39 -7.4759 0.15654
40 -2.0808 0.00000
41 -0.9557 0.00000
42 0.0327 0.00000
43 0.6892 0.00000
44 1.1064 0.00000
45 1.1794 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.9726 2.00000
2 -31.2052 2.00000
3 -30.5384 2.00000
4 -30.5124 2.00000
5 -30.4015 2.00000
6 -29.6498 2.00000
7 -29.1910 2.00000
8 -28.8900 2.00000
9 -26.7246 2.00000
10 -21.3170 2.00000
11 -15.2856 2.00000
12 -14.7788 2.00000
13 -13.8020 2.00000
14 -13.3986 2.00000
15 -13.1834 2.00000
16 -12.7331 2.00000
17 -12.6856 2.00000
18 -12.3244 2.00000
19 -11.8983 2.00000
20 -11.5818 2.00000
21 -11.3987 2.00000
22 -11.3926 2.00000
23 -11.3199 2.00000
24 -11.0865 2.00000
25 -10.8520 2.00000
26 -10.7612 2.00000
27 -10.5368 2.00000
28 -10.3621 2.00000
29 -10.2152 2.00000
30 -10.0668 2.00000
31 -9.9047 2.00000
32 -9.3496 2.00000
33 -9.1133 2.00000
34 -8.8482 2.00000
35 -8.7485 2.00000
36 -7.7843 2.03491
37 -7.7449 1.94708
38 -7.7223 1.86452
39 -7.4764 0.15915
40 -2.0897 0.00000
41 -1.0420 0.00000
42 0.4171 0.00000
43 0.6484 0.00000
44 1.0021 0.00000
45 1.2831 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.9717 2.00000
2 -31.2041 2.00000
3 -30.5373 2.00000
4 -30.5116 2.00000
5 -30.4005 2.00000
6 -29.6484 2.00000
7 -29.1901 2.00000
8 -28.8890 2.00000
9 -26.7234 2.00000
10 -21.3167 2.00000
11 -15.2853 2.00000
12 -14.7785 2.00000
13 -13.8013 2.00000
14 -13.3974 2.00000
15 -13.1826 2.00000
16 -12.7327 2.00000
17 -12.6848 2.00000
18 -12.3238 2.00000
19 -11.8972 2.00000
20 -11.5813 2.00000
21 -11.3970 2.00000
22 -11.3922 2.00000
23 -11.3168 2.00000
24 -11.0857 2.00000
25 -10.8510 2.00000
26 -10.7609 2.00000
27 -10.5361 2.00000
28 -10.3609 2.00000
29 -10.2124 2.00000
30 -10.0663 2.00000
31 -9.9061 2.00000
32 -9.3488 2.00000
33 -9.1109 2.00000
34 -8.8468 2.00000
35 -8.7481 2.00000
36 -7.7826 2.03241
37 -7.7438 1.94360
38 -7.7206 1.85733
39 -7.4748 0.15195
40 -2.0860 0.00000
41 -0.9295 0.00000
42 0.0804 0.00000
43 0.7748 0.00000
44 1.1394 0.00000
45 1.2257 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
19.963 27.862 -0.001 -0.001 0.001 -0.002 -0.001 0.002
27.862 38.891 -0.001 -0.001 0.002 -0.003 -0.002 0.003
-0.001 -0.001 4.394 -0.000 0.001 8.200 -0.000 0.002
-0.001 -0.001 -0.000 4.397 0.000 -0.000 8.205 0.000
0.001 0.002 0.001 0.000 4.397 0.002 0.000 8.206
-0.002 -0.003 8.200 -0.000 0.002 15.313 -0.001 0.004
-0.001 -0.002 -0.000 8.205 0.000 -0.001 15.322 0.000
0.002 0.003 0.002 0.000 8.206 0.004 0.000 15.324
total augmentation occupancy for first ion, spin component: 1
12.816 -6.941 1.407 0.179 -0.590 -0.600 -0.075 0.254
-6.941 3.989 -0.941 -0.117 0.397 0.384 0.047 -0.164
1.407 -0.941 4.828 -0.168 0.562 -1.521 0.072 -0.251
0.179 -0.117 -0.168 6.489 0.088 0.072 -2.233 -0.036
-0.590 0.397 0.562 0.088 6.356 -0.252 -0.036 -2.173
-0.600 0.384 -1.521 0.072 -0.252 0.506 -0.030 0.108
-0.075 0.047 0.072 -2.233 -0.036 -0.030 0.804 0.015
0.254 -0.164 -0.251 -0.036 -2.173 0.108 0.015 0.778
------------------------ 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 809.32857 2425.93416 -1458.74542 -197.21985 112.30366 -248.73859
Hartree 2512.69957 4260.63481 617.08889 -184.83954 107.46510 -180.97620
E(xc) -407.01117 -407.59486 -408.16527 0.21782 0.07284 -0.34181
Local -4376.63437 -7804.30090 -254.32610 384.64573 -227.12694 430.03677
n-local -301.14779 -311.96478 -304.45715 -2.55777 -1.54313 2.10075
augment 146.24446 155.21734 151.40851 0.54914 1.49216 -0.97807
Kinetic 1586.70178 1649.75579 1626.78773 -1.46343 7.34532 -1.49219
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7403175 -12.2398115 -10.3301704 -0.6678886 0.0090161 -0.3893419
in kB -15.6057160 -19.6103484 -16.5507648 -1.0700759 0.0144454 -0.6237947
external PRESSURE = -17.2556097 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
-----------------------------------------------------------------------------------------------
0.296E+02 -.412E+02 -.535E+01 -.303E+02 0.426E+02 0.566E+01 0.517E+00 -.124E+01 -.270E+00 -.229E-02 0.497E-02 0.330E-03
0.308E+02 0.177E+02 -.166E+01 -.350E+02 -.248E+02 0.288E+01 0.382E+01 0.729E+01 -.131E+01 0.156E-02 -.584E-02 -.234E-03
0.696E+02 -.880E+01 -.480E+02 -.870E+02 -.817E+01 0.549E+02 0.173E+02 0.169E+02 -.687E+01 0.186E-03 -.318E-02 -.329E-03
0.200E+02 -.215E+03 0.345E+03 -.158E+02 0.239E+03 -.390E+03 -.414E+01 -.245E+02 0.451E+02 -.570E-03 0.576E-02 -.251E-02
-.142E+03 -.225E+03 -.310E+03 0.168E+03 0.250E+03 0.347E+03 -.259E+02 -.254E+02 -.368E+02 0.893E-03 0.656E-02 0.259E-02
0.387E+03 -.987E+02 -.105E+03 -.438E+03 0.944E+02 0.118E+03 0.507E+02 0.419E+01 -.131E+02 -.447E-02 0.257E-02 0.798E-03
0.357E+03 0.220E+01 -.234E+03 -.391E+03 0.140E+02 0.256E+03 0.347E+02 -.159E+02 -.222E+02 -.508E-02 -.546E-02 0.146E-02
-.387E+02 0.285E+03 -.329E+03 0.539E+02 -.319E+03 0.362E+03 -.151E+02 0.341E+02 -.336E+02 0.694E-02 -.366E-02 -.173E-02
-.465E+03 -.154E+03 0.548E+02 0.514E+03 0.163E+03 -.640E+02 -.491E+02 -.907E+01 0.921E+01 0.171E-01 -.459E-04 -.336E-02
0.281E+03 0.198E+03 0.319E+03 -.309E+03 -.217E+03 -.353E+03 0.275E+02 0.193E+02 0.334E+02 0.174E-03 -.355E-02 -.944E-03
-.184E+03 0.666E+02 0.346E+03 0.216E+03 -.648E+02 -.371E+03 -.311E+02 -.179E+01 0.251E+02 0.141E-01 -.136E-01 0.219E-02
-.350E+03 0.167E+03 -.293E+02 0.354E+03 -.169E+03 0.304E+02 -.356E+01 0.204E+01 -.115E+01 0.301E-02 -.296E-02 -.765E-04
-----------------------------------------------------------------------------------------------
-.572E+01 -.582E+01 0.253E+01 0.171E-12 -.568E-13 0.142E-13 0.570E+01 0.583E+01 -.254E+01 0.316E-01 -.184E-01 -.182E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.01923 7.56239 5.39212 -0.181035 0.099003 0.046276
3.19362 3.94044 5.13790 -0.424595 0.158561 -0.093375
3.82514 5.92863 5.27297 -0.094401 -0.073524 0.034010
3.15954 8.29430 4.00013 0.094324 -0.102589 0.008315
3.82041 8.32430 6.51767 0.019765 -0.022482 -0.005134
1.50132 7.43576 5.78035 0.021585 -0.117106 -0.008078
1.97924 4.65642 5.94733 -0.091567 0.294296 0.123179
3.66397 2.88106 6.20821 0.177191 -0.113286 0.310274
5.13364 6.28814 5.02330 0.004951 -0.133278 0.021195
2.27424 3.30225 3.98811 0.115748 0.027806 -0.089148
4.55492 4.00284 4.17538 0.248918 0.045453 -0.274589
6.11876 3.11098 5.02923 0.109117 -0.062854 -0.072925
-----------------------------------------------------------------------------------
total drift: 0.013263 -0.010210 -0.007957
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.8886738894 eV
energy without entropy= -58.8906887288 energy(sigma->0) = -58.88934550
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.629 0.944 0.497 2.070
2 0.594 0.900 0.510 2.004
3 1.050 1.886 0.026 2.961
4 1.477 3.743 0.006 5.226
5 1.477 3.743 0.006 5.227
6 1.477 3.744 0.007 5.228
7 1.476 3.746 0.005 5.227
8 1.475 3.755 0.006 5.236
9 1.498 3.625 0.014 5.136
10 1.474 3.749 0.006 5.229
11 1.490 3.681 0.006 5.176
12 1.502 3.532 0.001 5.035
--------------------------------------------------
tot 15.62 37.05 1.09 53.76
total amount of memory used by VASP MPI-rank0 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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): 205.580
User time (sec): 203.813
System time (sec): 1.768
Elapsed time (sec): 205.949
Maximum memory used (kb): 922008.
Average memory used (kb): N/A
Minor page faults: 226241
Major page faults: 0
Voluntary context switches: 4230