./iterations/neb0_image04_iter48_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 01:37:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.301 0.759 0.539- 5 1.58 6 1.58 4 1.58 3 1.83
2 0.317 0.391 0.514- 8 1.58 10 1.61 7 1.63 11 1.71 3 2.13
3 0.380 0.594 0.527- 9 1.38 1 1.83 2 2.13
4 0.318 0.831 0.400- 1 1.58
5 0.385 0.832 0.651- 1 1.58
6 0.150 0.740 0.579- 1 1.58
7 0.197 0.464 0.597- 2 1.63
8 0.370 0.286 0.620- 2 1.58
9 0.511 0.628 0.499- 3 1.38
10 0.229 0.329 0.396- 2 1.61
11 0.459 0.403 0.420- 2 1.71
12 0.605 0.314 0.505-
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)
0.301436740 0.759223940 0.539095860
0.317439710 0.391338350 0.514496390
0.380345330 0.594461220 0.527235010
0.318203110 0.831172370 0.399695680
0.385020990 0.832196030 0.650957050
0.150200890 0.740373650 0.579473870
0.197428400 0.463979870 0.597188910
0.370134700 0.285640950 0.620073020
0.511399200 0.627869710 0.498615960
0.228577120 0.329114160 0.395505960
0.459379880 0.402916570 0.419783430
0.604837680 0.314464970 0.505149610
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)
0.30143674 0.75922394 0.53909586
0.31743971 0.39133835 0.51449639
0.38034533 0.59446122 0.52723501
0.31820311 0.83117237 0.39969568
0.38502099 0.83219603 0.65095705
0.15020089 0.74037365 0.57947387
0.19742840 0.46397987 0.59718891
0.37013470 0.28564095 0.62007302
0.51139920 0.62786971 0.49861596
0.22857712 0.32911416 0.39550596
0.45937988 0.40291657 0.41978343
0.60483768 0.31446497 0.50514961
position of ions in cartesian coordinates (Angst):
3.01436740 7.59223940 5.39095860
3.17439710 3.91338350 5.14496390
3.80345330 5.94461220 5.27235010
3.18203110 8.31172370 3.99695680
3.85020990 8.32196030 6.50957050
1.50200890 7.40373650 5.79473870
1.97428400 4.63979870 5.97188910
3.70134700 2.85640950 6.20073020
5.11399200 6.27869710 4.98615960
2.28577120 3.29114160 3.95505960
4.59379880 4.02916570 4.19783430
6.04837680 3.14464970 5.05149610
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2271
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7910411E+03 (-0.2590826E+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 = 1782.42943536
-Hartree energ DENC = -7287.34421075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04316022
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00792722
eigenvalues EBANDS = -451.90909645
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 791.04108425 eV
energy without entropy = 791.03315703 energy(sigma->0) = 791.03844184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6885174E+03 (-0.6698971E+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 = 1782.42943536
-Hartree energ DENC = -7287.34421075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04316022
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00323441
eigenvalues EBANDS = -1140.41534884
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.52367022 eV
energy without entropy = 102.52690464 energy(sigma->0) = 102.52474836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1628118E+03 (-0.1619704E+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 = 1782.42943536
-Hartree energ DENC = -7287.34421075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04316022
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00311965
eigenvalues EBANDS = -1303.23350675
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.28813362 eV
energy without entropy = -60.29125327 energy(sigma->0) = -60.28917350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4731720E+01 (-0.4716855E+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 = 1782.42943536
-Hartree energ DENC = -7287.34421075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04316022
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01194526
eigenvalues EBANDS = -1307.97405226
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.01985352 eV
energy without entropy = -65.03179878 energy(sigma->0) = -65.02383527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.7735731E-01 (-0.7719016E-01)
number of electron 76.0000358 magnetization
augmentation part 12.1051524 magnetization
Broyden mixing:
rms(total) = 0.20577E+01 rms(broyden)= 0.20535E+01
rms(prec ) = 0.26118E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7287.34421075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04316022
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01189177
eigenvalues EBANDS = -1308.05135607
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.09721082 eV
energy without entropy = -65.10910259 energy(sigma->0) = -65.10117475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.5155685E+00 (-0.1332673E+02)
number of electron 76.0000386 magnetization
augmentation part 10.9550224 magnetization
Broyden mixing:
rms(total) = 0.20731E+01 rms(broyden)= 0.20644E+01
rms(prec ) = 0.26302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4983
0.4983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7390.06886857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03508580
PAW double counting = 6470.59177603 -6485.60458892
entropy T*S EENTRO = 0.02335613
eigenvalues EBANDS = -1209.75147891
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.61277929 eV
energy without entropy = -65.63613542 energy(sigma->0) = -65.62056467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.6463719E+01 (-0.1475418E+01)
number of electron 76.0000359 magnetization
augmentation part 11.0795402 magnetization
Broyden mixing:
rms(total) = 0.10699E+01 rms(broyden)= 0.10689E+01
rms(prec ) = 0.12973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7682
0.7682 0.7682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7384.98732921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68324850
PAW double counting = 6943.04587861 -6956.94552978
entropy T*S EENTRO = 0.01880250
eigenvalues EBANDS = -1209.12606967
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.14905991 eV
energy without entropy = -59.16786241 energy(sigma->0) = -59.15532741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1351197E+01 (-0.3199576E+01)
number of electron 76.0000341 magnetization
augmentation part 11.3853188 magnetization
Broyden mixing:
rms(total) = 0.11760E+01 rms(broyden)= 0.11662E+01
rms(prec ) = 0.16932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8342
1.5495 0.4765 0.4765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7384.83904516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74720199
PAW double counting = 7501.13777215 -7514.29797972
entropy T*S EENTRO = 0.01533955
eigenvalues EBANDS = -1211.42548528
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.50025734 eV
energy without entropy = -60.51559688 energy(sigma->0) = -60.50537052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.1465655E+01 (-0.1093520E+01)
number of electron 76.0000380 magnetization
augmentation part 11.0379259 magnetization
Broyden mixing:
rms(total) = 0.94711E+00 rms(broyden)= 0.93579E+00
rms(prec ) = 0.12739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8739
1.7667 0.9401 0.3944 0.3944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7394.44680310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.43235496
PAW double counting = 8208.31377115 -8221.14119505
entropy T*S EENTRO = 0.05944567
eigenvalues EBANDS = -1201.41411558
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.03460280 eV
energy without entropy = -59.09404847 energy(sigma->0) = -59.05441802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1484990E+01 (-0.3273838E+01)
number of electron 76.0000335 magnetization
augmentation part 11.3390854 magnetization
Broyden mixing:
rms(total) = 0.11403E+01 rms(broyden)= 0.11307E+01
rms(prec ) = 0.16431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
2.1140 1.0166 0.6476 0.4108 0.4108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7394.67157008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38614880
PAW double counting = 8513.17890505 -8525.58476187
entropy T*S EENTRO = 0.01164252
eigenvalues EBANDS = -1203.00189681
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.51959324 eV
energy without entropy = -60.53123577 energy(sigma->0) = -60.52347409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.1281201E+01 (-0.7659692E-01)
number of electron 76.0000337 magnetization
augmentation part 11.2918247 magnetization
Broyden mixing:
rms(total) = 0.93060E+00 rms(broyden)= 0.93034E+00
rms(prec ) = 0.13569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8913
2.1526 1.0674 0.6915 0.6915 0.3722 0.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7398.71113341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68427566
PAW double counting = 8754.80908298 -8767.00435521
entropy T*S EENTRO = 0.01351657
eigenvalues EBANDS = -1198.19171785
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.23839211 eV
energy without entropy = -59.25190868 energy(sigma->0) = -59.24289764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.4691915E+00 (-0.1865800E+00)
number of electron 76.0000350 magnetization
augmentation part 11.1574070 magnetization
Broyden mixing:
rms(total) = 0.26768E+00 rms(broyden)= 0.25785E+00
rms(prec ) = 0.35433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8585
2.1847 0.9339 0.8269 0.6630 0.6630 0.3692 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7399.60371869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77203917
PAW double counting = 8787.85554080 -8800.00694404
entropy T*S EENTRO = 0.04080659
eigenvalues EBANDS = -1196.98886357
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.76920060 eV
energy without entropy = -58.81000719 energy(sigma->0) = -58.78280280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.5432259E-01 (-0.7940419E-02)
number of electron 76.0000351 magnetization
augmentation part 11.1566993 magnetization
Broyden mixing:
rms(total) = 0.15636E+00 rms(broyden)= 0.15410E+00
rms(prec ) = 0.23622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8200
2.2563 0.9495 0.9495 0.6709 0.6709 0.3660 0.3660 0.3310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7399.24792132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70562565
PAW double counting = 8782.88076008 -8795.00740829
entropy T*S EENTRO = 0.06080442
eigenvalues EBANDS = -1197.37732288
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.82352319 eV
energy without entropy = -58.88432761 energy(sigma->0) = -58.84379133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1337783E-01 (-0.9791612E-02)
number of electron 76.0000357 magnetization
augmentation part 11.1240876 magnetization
Broyden mixing:
rms(total) = 0.14407E+00 rms(broyden)= 0.14211E+00
rms(prec ) = 0.18013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8266
2.1190 1.3667 1.0007 0.6401 0.6401 0.4790 0.4790 0.3575 0.3575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7399.27006331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70319502
PAW double counting = 8787.90121231 -8800.01270006
entropy T*S EENTRO = 0.05528700
eigenvalues EBANDS = -1197.37577111
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.83690101 eV
energy without entropy = -58.89218801 energy(sigma->0) = -58.85533001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.6809765E-01 (-0.9344422E-01)
number of electron 76.0000343 magnetization
augmentation part 11.2300875 magnetization
Broyden mixing:
rms(total) = 0.56157E+00 rms(broyden)= 0.55852E+00
rms(prec ) = 0.84186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8664
2.0850 2.0850 0.8937 0.6531 0.6531 0.6095 0.6095 0.3844 0.3844 0.3062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7398.88000438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67435638
PAW double counting = 8741.96815737 -8754.04958773
entropy T*S EENTRO = 0.07080903
eigenvalues EBANDS = -1197.85066847
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90499866 eV
energy without entropy = -58.97580769 energy(sigma->0) = -58.92860167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) : 0.1098070E+00 (-0.2613301E-01)
number of electron 76.0000353 magnetization
augmentation part 11.1723833 magnetization
Broyden mixing:
rms(total) = 0.18652E+00 rms(broyden)= 0.18520E+00
rms(prec ) = 0.27250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8757
2.1208 2.1208 0.9746 0.8006 0.8006 0.6007 0.6007 0.5532 0.3836 0.3836
0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7398.64062759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70003840
PAW double counting = 8715.02048882 -8727.06297989
entropy T*S EENTRO = 0.03925196
eigenvalues EBANDS = -1198.01330247
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79519162 eV
energy without entropy = -58.83444358 energy(sigma->0) = -58.80827561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 982
total energy-change (2. order) :-0.5427566E-01 (-0.9739572E-02)
number of electron 76.0000347 magnetization
augmentation part 11.2080984 magnetization
Broyden mixing:
rms(total) = 0.41645E+00 rms(broyden)= 0.41611E+00
rms(prec ) = 0.61558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9357
2.6589 2.1278 1.2070 0.6407 0.6407 0.6961 0.6961 0.7579 0.7579 0.3814
0.3814 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7398.64464462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68614540
PAW double counting = 8710.72722106 -8722.75268205
entropy T*S EENTRO = 0.05230170
eigenvalues EBANDS = -1198.07974791
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84946728 eV
energy without entropy = -58.90176898 energy(sigma->0) = -58.86690118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.3004021E-01 (-0.7648488E-01)
number of electron 76.0000366 magnetization
augmentation part 11.1053846 magnetization
Broyden mixing:
rms(total) = 0.31408E+00 rms(broyden)= 0.31017E+00
rms(prec ) = 0.47563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8676
2.5803 2.1766 1.2141 0.6467 0.6467 0.8732 0.6935 0.6935 0.6488 0.3823
0.3823 0.2856 0.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7398.62410373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71328634
PAW double counting = 8706.35722361 -8718.35759292
entropy T*S EENTRO = -0.00911526
eigenvalues EBANDS = -1198.06106426
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.81942708 eV
energy without entropy = -58.81031181 energy(sigma->0) = -58.81638866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.2743298E-01 (-0.3005106E-03)
number of electron 76.0000366 magnetization
augmentation part 11.1080201 magnetization
Broyden mixing:
rms(total) = 0.28912E+00 rms(broyden)= 0.28896E+00
rms(prec ) = 0.44342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8576
2.5968 2.2093 1.1385 0.4850 0.9396 0.6466 0.6466 0.7289 0.7289 0.5401
0.3848 0.3848 0.3349 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7398.59321867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68981661
PAW double counting = 8705.11368479 -8717.11637151
entropy T*S EENTRO = -0.00386988
eigenvalues EBANDS = -1198.09884055
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84686006 eV
energy without entropy = -58.84299018 energy(sigma->0) = -58.84557010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1984599E-02 (-0.1553887E-03)
number of electron 76.0000366 magnetization
augmentation part 11.1047526 magnetization
Broyden mixing:
rms(total) = 0.29956E+00 rms(broyden)= 0.29951E+00
rms(prec ) = 0.46100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8878
2.7350 2.1553 1.1925 0.8471 0.8471 0.9233 0.6196 0.6196 0.6632 0.6632
0.6170 0.3806 0.3806 0.4090 0.2636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7398.65823198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69332653
PAW double counting = 8706.18991272 -8718.19524293
entropy T*S EENTRO = 0.00089763
eigenvalues EBANDS = -1198.03747658
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84487546 eV
energy without entropy = -58.84577309 energy(sigma->0) = -58.84517467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 982
total energy-change (2. order) :-0.1484026E-01 (-0.5649014E-02)
number of electron 76.0000367 magnetization
augmentation part 11.0837512 magnetization
Broyden mixing:
rms(total) = 0.41040E+00 rms(broyden)= 0.40967E+00
rms(prec ) = 0.60880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8596
2.6051 2.0365 1.0393 1.0393 1.1190 0.6981 0.6981 0.7025 0.7025 0.6605
0.6605 0.3966 0.3966 0.3648 0.3648 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7399.13059912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70787200
PAW double counting = 8711.48429745 -8723.49952229
entropy T*S EENTRO = 0.03570478
eigenvalues EBANDS = -1197.61940768
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.85971572 eV
energy without entropy = -58.89542050 energy(sigma->0) = -58.87161731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) : 0.3727277E-01 (-0.3491015E-02)
number of electron 76.0000363 magnetization
augmentation part 11.0997479 magnetization
Broyden mixing:
rms(total) = 0.29467E+00 rms(broyden)= 0.29456E+00
rms(prec ) = 0.42163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8889
2.6190 1.9882 1.3793 1.3793 1.0504 0.7837 0.7837 0.6126 0.6126 0.6299
0.6299 0.5458 0.5458 0.5295 0.3778 0.3778 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7399.38024003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72679829
PAW double counting = 8719.01973774 -8731.04434373
entropy T*S EENTRO = 0.04712415
eigenvalues EBANDS = -1197.35345851
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.82244295 eV
energy without entropy = -58.86956710 energy(sigma->0) = -58.83815100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.7613554E-02 (-0.2076156E-01)
number of electron 76.0000354 magnetization
augmentation part 11.1513134 magnetization
Broyden mixing:
rms(total) = 0.93936E-01 rms(broyden)= 0.88974E-01
rms(prec ) = 0.13109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9399
2.6238 1.9318 1.6436 1.6436 1.1583 0.9894 0.9894 0.7401 0.7401 0.6287
0.6287 0.5609 0.5609 0.5281 0.5281 0.3776 0.3776 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7399.38341319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71664499
PAW double counting = 8721.17328790 -8733.19546093
entropy T*S EENTRO = 0.05308516
eigenvalues EBANDS = -1197.34091247
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.81482939 eV
energy without entropy = -58.86791456 energy(sigma->0) = -58.83252445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.3337091E-01 (-0.3188101E-02)
number of electron 76.0000352 magnetization
augmentation part 11.1706660 magnetization
Broyden mixing:
rms(total) = 0.18934E+00 rms(broyden)= 0.18842E+00
rms(prec ) = 0.28913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0018
3.2251 2.4398 1.4344 1.4344 1.4009 1.4009 0.7070 0.7070 0.8392 0.8392
0.5876 0.5876 0.7016 0.7016 0.3776 0.3776 0.5028 0.5028 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7399.22047838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69404065
PAW double counting = 8717.86874368 -8729.88837828
entropy T*S EENTRO = 0.05205775
eigenvalues EBANDS = -1197.51612486
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84820030 eV
energy without entropy = -58.90025805 energy(sigma->0) = -58.86555289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7359054E-02 (-0.1357411E-02)
number of electron 76.0000354 magnetization
augmentation part 11.1571817 magnetization
Broyden mixing:
rms(total) = 0.95177E-01 rms(broyden)= 0.95091E-01
rms(prec ) = 0.14422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0696
4.1242 2.3615 1.9613 1.5787 1.5787 1.1909 0.7399 0.7399 0.8839 0.8839
0.6254 0.6254 0.6829 0.6829 0.6886 0.3776 0.3776 0.5110 0.5110 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7399.03611062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69028394
PAW double counting = 8712.46685274 -8724.48472089
entropy T*S EENTRO = 0.04208484
eigenvalues EBANDS = -1197.68117040
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84084125 eV
energy without entropy = -58.88292609 energy(sigma->0) = -58.85486953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1322963E-02 (-0.1087161E-02)
number of electron 76.0000356 magnetization
augmentation part 11.1447919 magnetization
Broyden mixing:
rms(total) = 0.16756E-01 rms(broyden)= 0.15208E-01
rms(prec ) = 0.22123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
4.7669 2.4254 2.4254 1.6295 1.6295 1.1716 0.9980 0.8522 0.8522 0.7297
0.7297 0.8216 0.6131 0.6131 0.6859 0.6859 0.5110 0.5110 0.3776 0.3776
0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7399.01526940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68934078
PAW double counting = 8714.70890678 -8726.72937875
entropy T*S EENTRO = 0.03712677
eigenvalues EBANDS = -1197.69482953
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84216421 eV
energy without entropy = -58.87929098 energy(sigma->0) = -58.85453980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.3815991E-02 (-0.8124384E-04)
number of electron 76.0000356 magnetization
augmentation part 11.1479479 magnetization
Broyden mixing:
rms(total) = 0.35536E-01 rms(broyden)= 0.35533E-01
rms(prec ) = 0.53673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
5.3343 2.6684 2.2083 1.6168 1.6168 1.1322 1.1322 0.7330 0.7330 0.9645
0.8293 0.8293 0.6185 0.6185 0.7197 0.7013 0.7013 0.3776 0.3776 0.5107
0.5107 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7399.00972365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68675298
PAW double counting = 8716.41135057 -8728.43393830
entropy T*S EENTRO = 0.03826589
eigenvalues EBANDS = -1197.70062685
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84598021 eV
energy without entropy = -58.88424610 energy(sigma->0) = -58.85873550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) : 0.4797541E-04 (-0.1343560E-03)
number of electron 76.0000357 magnetization
augmentation part 11.1436657 magnetization
Broyden mixing:
rms(total) = 0.90535E-02 rms(broyden)= 0.87924E-02
rms(prec ) = 0.10830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2196
6.2851 2.6361 1.6385 1.6385 2.0803 1.6257 1.6257 0.7331 0.7331 1.0173
0.8399 0.8399 0.6155 0.6155 0.8163 0.8163 0.7252 0.7252 0.3776 0.3776
0.5105 0.5105 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7398.96455993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68551152
PAW double counting = 8715.95986512 -8727.98293478
entropy T*S EENTRO = 0.03561413
eigenvalues EBANDS = -1197.74136744
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84593223 eV
energy without entropy = -58.88154636 energy(sigma->0) = -58.85780361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) :-0.7803977E-03 (-0.1305951E-03)
number of electron 76.0000357 magnetization
augmentation part 11.1396307 magnetization
Broyden mixing:
rms(total) = 0.21828E-01 rms(broyden)= 0.21645E-01
rms(prec ) = 0.33391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2046
6.3556 2.6510 1.6523 1.6523 2.0788 1.7465 1.3104 1.3104 0.7325 0.7325
0.8884 0.8884 0.8229 0.8229 0.6155 0.6155 0.6877 0.6877 0.3776 0.3776
0.6163 0.5106 0.5106 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7398.96015382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68504481
PAW double counting = 8715.95715005 -8727.98034294
entropy T*S EENTRO = 0.03466013
eigenvalues EBANDS = -1197.74501001
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84671263 eV
energy without entropy = -58.88137276 energy(sigma->0) = -58.85826601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 729
total energy-change (2. order) :-0.4215607E-04 (-0.2271465E-04)
number of electron 76.0000357 magnetization
augmentation part 11.1413062 magnetization
Broyden mixing:
rms(total) = 0.10232E-01 rms(broyden)= 0.10219E-01
rms(prec ) = 0.15282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
6.9615 3.1886 2.4919 1.6557 1.6557 1.8389 1.1010 1.1010 1.1119 1.1119
1.0756 0.7326 0.7326 0.8158 0.8158 0.6155 0.6155 0.7298 0.6926 0.6926
0.3776 0.3776 0.5106 0.5106 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7398.97246250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68489141
PAW double counting = 8716.44451012 -8728.46804643
entropy T*S EENTRO = 0.03604879
eigenvalues EBANDS = -1197.73363531
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84675478 eV
energy without entropy = -58.88280357 energy(sigma->0) = -58.85877105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.7484293E-04 (-0.3506101E-05)
number of electron 76.0000357 magnetization
augmentation part 11.1419459 magnetization
Broyden mixing:
rms(total) = 0.58836E-02 rms(broyden)= 0.58701E-02
rms(prec ) = 0.85969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
7.2458 3.4211 2.5214 2.0883 1.6572 1.6572 1.4028 1.4028 1.0751 1.0751
0.7325 0.7325 0.9991 0.8172 0.8172 0.6155 0.6155 0.8443 0.7567 0.6983
0.6983 0.3776 0.3776 0.5106 0.5106 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7398.97533707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68495242
PAW double counting = 8716.73287555 -8728.75631101
entropy T*S EENTRO = 0.03630283
eigenvalues EBANDS = -1197.73125148
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84682963 eV
energy without entropy = -58.88313246 energy(sigma->0) = -58.85893057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 571
total energy-change (2. order) :-0.5005281E-04 (-0.2164600E-05)
number of electron 76.0000357 magnetization
augmentation part 11.1424527 magnetization
Broyden mixing:
rms(total) = 0.25433E-02 rms(broyden)= 0.25160E-02
rms(prec ) = 0.34790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
7.4606 3.7646 2.5447 2.1627 1.6595 1.6595 1.5849 1.5849 1.1087 1.1087
0.7325 0.7325 0.9664 0.9664 0.8185 0.8185 0.6155 0.6155 0.8578 0.6967
0.6967 0.7205 0.3776 0.3776 0.5106 0.5106 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7398.97773906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68498921
PAW double counting = 8716.61533585 -8728.63858939
entropy T*S EENTRO = 0.03646662
eigenvalues EBANDS = -1197.72928204
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84687968 eV
energy without entropy = -58.88334630 energy(sigma->0) = -58.85903522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.3480974E-04 (-0.4746370E-05)
number of electron 76.0000357 magnetization
augmentation part 11.1432414 magnetization
Broyden mixing:
rms(total) = 0.30290E-02 rms(broyden)= 0.29821E-02
rms(prec ) = 0.45969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3601
7.6285 4.1199 2.5418 2.5418 1.6610 1.6610 1.5179 1.3955 1.3955 1.1827
1.1827 0.7325 0.7325 0.9595 0.9595 0.8188 0.8188 0.6155 0.6155 0.7855
0.7855 0.6936 0.6936 0.3776 0.3776 0.5106 0.5106 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7398.97545843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68482784
PAW double counting = 8716.40700769 -8728.43005869
entropy T*S EENTRO = 0.03662106
eigenvalues EBANDS = -1197.73179310
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84691449 eV
energy without entropy = -58.88353555 energy(sigma->0) = -58.85912151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 486
total energy-change (2. order) :-0.1011146E-04 (-0.6990767E-06)
number of electron 76.0000357 magnetization
augmentation part 11.1429540 magnetization
Broyden mixing:
rms(total) = 0.97250E-03 rms(broyden)= 0.96940E-03
rms(prec ) = 0.14313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
7.7112 4.1983 2.5184 2.5184 1.6611 1.6611 1.5995 1.5995 1.3784 1.3784
1.1196 0.7325 0.7325 0.9280 0.9280 0.8152 0.8152 0.6155 0.6155 0.8184
0.8184 0.6951 0.6951 0.7319 0.3776 0.3776 0.5106 0.5106 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7398.97233283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68478325
PAW double counting = 8716.31278441 -8728.33573298
entropy T*S EENTRO = 0.03638975
eigenvalues EBANDS = -1197.73475534
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84692460 eV
energy without entropy = -58.88331435 energy(sigma->0) = -58.85905452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3529399E-05 (-0.2872857E-06)
number of electron 76.0000357 magnetization
augmentation part 11.1429540 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.42943536
-Hartree energ DENC = -7398.97273808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68482329
PAW double counting = 8716.30158221 -8728.32452450
entropy T*S EENTRO = 0.03630631
eigenvalues EBANDS = -1197.73431650
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84692813 eV
energy without entropy = -58.88323444 energy(sigma->0) = -58.85903023
--------------------------------------------------------------------------------------------------------
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 -96.6641 2 -96.0077 3 -77.0651 4 -86.5890 5 -86.5567
6 -86.5412 7 -85.2385 8 -85.2739 9 -88.0165 10 -85.1994
11 -86.3974 12 -84.1135
E-fermi : -7.3518 XC(G=0): -2.2036 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6689 2.00000
2 -31.1955 2.00000
3 -30.5539 2.00000
4 -30.5363 2.00000
5 -30.3867 2.00000
6 -29.6613 2.00000
7 -29.2515 2.00000
8 -29.0114 2.00000
9 -26.5659 2.00000
10 -21.0236 2.00000
11 -15.1516 2.00000
12 -14.5784 2.00000
13 -13.7382 2.00000
14 -13.3347 2.00000
15 -13.0239 2.00000
16 -12.7298 2.00000
17 -12.6002 2.00000
18 -12.3657 2.00000
19 -11.9441 2.00000
20 -11.5387 2.00000
21 -11.4139 2.00000
22 -11.3962 2.00000
23 -11.3708 2.00000
24 -11.1618 2.00000
25 -10.8672 2.00000
26 -10.7997 2.00000
27 -10.5102 2.00000
28 -10.3984 2.00000
29 -10.2427 2.00000
30 -10.1312 2.00000
31 -9.8816 2.00000
32 -9.4800 2.00000
33 -9.2026 2.00000
34 -8.9933 2.00000
35 -8.5664 2.00000
36 -7.5492 2.04754
37 -7.5210 2.00180
38 -7.4875 1.90441
39 -7.1966 0.03286
40 -1.8539 0.00000
41 -1.1493 0.00000
42 0.1280 0.00000
43 0.7925 0.00000
44 0.9898 0.00000
45 1.2479 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6701 2.00000
2 -31.1970 2.00000
3 -30.5549 2.00000
4 -30.5378 2.00000
5 -30.3880 2.00000
6 -29.6625 2.00000
7 -29.2527 2.00000
8 -29.0130 2.00000
9 -26.5674 2.00000
10 -21.0239 2.00000
11 -15.1525 2.00000
12 -14.5791 2.00000
13 -13.7389 2.00000
14 -13.3358 2.00000
15 -13.0251 2.00000
16 -12.7309 2.00000
17 -12.6016 2.00000
18 -12.3665 2.00000
19 -11.9453 2.00000
20 -11.5399 2.00000
21 -11.4151 2.00000
22 -11.3976 2.00000
23 -11.3720 2.00000
24 -11.1630 2.00000
25 -10.8686 2.00000
26 -10.8009 2.00000
27 -10.5116 2.00000
28 -10.3998 2.00000
29 -10.2440 2.00000
30 -10.1325 2.00000
31 -9.8832 2.00000
32 -9.4817 2.00000
33 -9.2040 2.00000
34 -8.9948 2.00000
35 -8.5679 2.00000
36 -7.5510 2.04943
37 -7.5228 2.00572
38 -7.4898 1.91276
39 -7.1985 0.03811
40 -1.8674 0.00000
41 -1.1174 0.00000
42 0.1355 0.00000
43 0.7856 0.00000
44 1.0366 0.00000
45 1.0883 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.6702 2.00000
2 -31.1966 2.00000
3 -30.5554 2.00000
4 -30.5377 2.00000
5 -30.3880 2.00000
6 -29.6625 2.00000
7 -29.2529 2.00000
8 -29.0130 2.00000
9 -26.5673 2.00000
10 -21.0238 2.00000
11 -15.1526 2.00000
12 -14.5793 2.00000
13 -13.7387 2.00000
14 -13.3354 2.00000
15 -13.0244 2.00000
16 -12.7316 2.00000
17 -12.6020 2.00000
18 -12.3667 2.00000
19 -11.9456 2.00000
20 -11.5401 2.00000
21 -11.4117 2.00000
22 -11.3977 2.00000
23 -11.3720 2.00000
24 -11.1632 2.00000
25 -10.8691 2.00000
26 -10.8016 2.00000
27 -10.5122 2.00000
28 -10.4002 2.00000
29 -10.2430 2.00000
30 -10.1328 2.00000
31 -9.8847 2.00000
32 -9.4816 2.00000
33 -9.2034 2.00000
34 -8.9946 2.00000
35 -8.5685 2.00000
36 -7.5508 2.04925
37 -7.5228 2.00577
38 -7.4892 1.91079
39 -7.1988 0.03892
40 -1.8529 0.00000
41 -1.0197 0.00000
42 -0.2306 0.00000
43 0.9265 0.00000
44 1.1073 0.00000
45 1.2713 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.6702 2.00000
2 -31.1967 2.00000
3 -30.5553 2.00000
4 -30.5378 2.00000
5 -30.3882 2.00000
6 -29.6626 2.00000
7 -29.2527 2.00000
8 -29.0129 2.00000
9 -26.5673 2.00000
10 -21.0238 2.00000
11 -15.1524 2.00000
12 -14.5792 2.00000
13 -13.7388 2.00000
14 -13.3358 2.00000
15 -13.0253 2.00000
16 -12.7311 2.00000
17 -12.6016 2.00000
18 -12.3667 2.00000
19 -11.9457 2.00000
20 -11.5400 2.00000
21 -11.4149 2.00000
22 -11.3976 2.00000
23 -11.3716 2.00000
24 -11.1627 2.00000
25 -10.8687 2.00000
26 -10.8009 2.00000
27 -10.5114 2.00000
28 -10.4003 2.00000
29 -10.2440 2.00000
30 -10.1329 2.00000
31 -9.8831 2.00000
32 -9.4816 2.00000
33 -9.2041 2.00000
34 -8.9947 2.00000
35 -8.5676 2.00000
36 -7.5511 2.04952
37 -7.5228 2.00568
38 -7.4895 1.91193
39 -7.1979 0.03652
40 -1.8564 0.00000
41 -1.1183 0.00000
42 0.1394 0.00000
43 0.5595 0.00000
44 1.0414 0.00000
45 1.3321 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.6702 2.00000
2 -31.1965 2.00000
3 -30.5551 2.00000
4 -30.5380 2.00000
5 -30.3879 2.00000
6 -29.6624 2.00000
7 -29.2526 2.00000
8 -29.0131 2.00000
9 -26.5672 2.00000
10 -21.0238 2.00000
11 -15.1525 2.00000
12 -14.5793 2.00000
13 -13.7388 2.00000
14 -13.3353 2.00000
15 -13.0245 2.00000
16 -12.7314 2.00000
17 -12.6021 2.00000
18 -12.3666 2.00000
19 -11.9454 2.00000
20 -11.5404 2.00000
21 -11.4118 2.00000
22 -11.3973 2.00000
23 -11.3720 2.00000
24 -11.1630 2.00000
25 -10.8690 2.00000
26 -10.8017 2.00000
27 -10.5118 2.00000
28 -10.4003 2.00000
29 -10.2431 2.00000
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33 -9.2029 2.00000
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36 -7.5503 2.04871
37 -7.5227 2.00542
38 -7.4889 1.90958
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43 0.9738 0.00000
44 1.1508 0.00000
45 1.1804 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.6701 2.00000
2 -31.1969 2.00000
3 -30.5550 2.00000
4 -30.5377 2.00000
5 -30.3880 2.00000
6 -29.6626 2.00000
7 -29.2524 2.00000
8 -29.0131 2.00000
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21 -11.4119 2.00000
22 -11.3977 2.00000
23 -11.3720 2.00000
24 -11.1631 2.00000
25 -10.8690 2.00000
26 -10.8015 2.00000
27 -10.5122 2.00000
28 -10.4001 2.00000
29 -10.2432 2.00000
30 -10.1328 2.00000
31 -9.8844 2.00000
32 -9.4816 2.00000
33 -9.2034 2.00000
34 -8.9946 2.00000
35 -8.5685 2.00000
36 -7.5505 2.04892
37 -7.5228 2.00568
38 -7.4887 1.90899
39 -7.1983 0.03767
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44 1.0990 0.00000
45 1.1711 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.6701 2.00000
2 -31.1967 2.00000
3 -30.5552 2.00000
4 -30.5376 2.00000
5 -30.3881 2.00000
6 -29.6627 2.00000
7 -29.2526 2.00000
8 -29.0128 2.00000
9 -26.5672 2.00000
10 -21.0238 2.00000
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12 -14.5791 2.00000
13 -13.7387 2.00000
14 -13.3359 2.00000
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36 -7.5507 2.04911
37 -7.5225 2.00502
38 -7.4893 1.91091
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44 0.9972 0.00000
45 1.2580 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.6692 2.00000
2 -31.1957 2.00000
3 -30.5540 2.00000
4 -30.5367 2.00000
5 -30.3871 2.00000
6 -29.6614 2.00000
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9 -26.5659 2.00000
10 -21.0234 2.00000
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14 -13.3347 2.00000
15 -13.0241 2.00000
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24 -11.1620 2.00000
25 -10.8679 2.00000
26 -10.8006 2.00000
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29 -10.2420 2.00000
30 -10.1320 2.00000
31 -9.8835 2.00000
32 -9.4806 2.00000
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36 -7.5488 2.04705
37 -7.5212 2.00237
38 -7.4877 1.90527
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41 -0.9663 0.00000
42 -0.1572 0.00000
43 0.8116 0.00000
44 1.1695 0.00000
45 1.2110 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
19.958 27.854 0.003 -0.000 -0.001 0.007 -0.001 -0.003
27.854 38.880 0.005 -0.000 -0.002 0.009 -0.001 -0.004
0.003 0.005 4.393 -0.000 0.001 8.198 -0.001 0.003
-0.000 -0.000 -0.000 4.396 0.000 -0.001 8.204 0.000
-0.001 -0.002 0.001 0.000 4.396 0.003 0.000 8.204
0.007 0.009 8.198 -0.001 0.003 15.309 -0.001 0.005
-0.001 -0.001 -0.001 8.204 0.000 -0.001 15.319 0.000
-0.003 -0.004 0.003 0.000 8.204 0.005 0.000 15.320
total augmentation occupancy for first ion, spin component: 1
12.765 -6.913 1.266 0.185 -0.403 -0.535 -0.076 0.173
-6.913 3.976 -0.862 -0.122 0.286 0.347 0.048 -0.116
1.266 -0.862 4.755 -0.233 0.742 -1.493 0.098 -0.320
0.185 -0.122 -0.233 6.519 0.089 0.098 -2.245 -0.037
-0.403 0.286 0.742 0.089 6.325 -0.321 -0.037 -2.161
-0.535 0.347 -1.493 0.098 -0.321 0.495 -0.040 0.135
-0.076 0.048 0.098 -2.245 -0.037 -0.040 0.809 0.015
0.173 -0.116 -0.320 -0.037 -2.161 0.135 0.015 0.774
------------------------ 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 783.18787 2448.94522 -1449.70856 -203.71049 84.86855 -252.54775
Hartree 2488.83131 4286.06675 624.09317 -187.43008 88.71336 -189.30203
E(xc) -406.78044 -407.38261 -407.93455 0.20809 0.05772 -0.38300
Local -4325.22822 -7854.27504 -270.16893 391.16704 -182.56424 444.20337
n-local -301.19194 -312.33797 -304.67434 -3.03133 -1.87032 2.98481
augment 145.86418 155.42515 151.36891 1.06709 1.84572 -1.44023
Kinetic 1583.98684 1650.60705 1625.54610 1.28592 8.85852 -3.70745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2517701 -12.8728035 -11.3995671 -0.4437643 -0.0906769 -0.1922869
in kB -18.0273310 -20.6245139 -18.2641280 -0.7109891 -0.1452805 -0.3080778
external PRESSURE = -18.9719910 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
-----------------------------------------------------------------------------------------------
0.380E+02 -.500E+02 -.541E+01 -.377E+02 0.500E+02 0.564E+01 -.307E+00 -.505E+00 -.212E+00 -.143E-02 0.328E-02 0.205E-03
0.387E+02 0.228E+02 0.104E+01 -.430E+02 -.292E+02 0.831E+00 0.430E+01 0.691E+01 -.199E+01 0.974E-03 -.381E-02 0.152E-03
0.771E+02 -.930E+01 -.512E+02 -.946E+02 -.755E+01 0.592E+02 0.174E+02 0.166E+02 -.807E+01 0.244E-03 -.212E-02 -.622E-04
0.209E+02 -.215E+03 0.342E+03 -.153E+02 0.238E+03 -.388E+03 -.562E+01 -.238E+02 0.455E+02 -.285E-03 0.410E-02 -.186E-02
-.145E+03 -.223E+03 -.309E+03 0.172E+03 0.247E+03 0.346E+03 -.276E+02 -.240E+02 -.367E+02 0.691E-03 0.458E-02 0.185E-02
0.384E+03 -.973E+02 -.106E+03 -.434E+03 0.905E+02 0.120E+03 0.501E+02 0.691E+01 -.137E+02 -.309E-02 0.172E-02 0.653E-03
0.352E+03 0.926E+01 -.235E+03 -.386E+03 0.797E+01 0.258E+03 0.339E+02 -.173E+02 -.230E+02 -.322E-02 -.372E-02 0.115E-02
-.340E+02 0.284E+03 -.324E+03 0.515E+02 -.317E+03 0.358E+03 -.177E+02 0.336E+02 -.330E+02 0.528E-02 -.225E-02 -.134E-02
-.461E+03 -.157E+03 0.650E+02 0.510E+03 0.165E+03 -.753E+02 -.486E+02 -.779E+01 0.105E+02 0.108E-01 -.521E-03 -.219E-02
0.274E+03 0.192E+03 0.319E+03 -.300E+03 -.211E+03 -.354E+03 0.266E+02 0.187E+02 0.348E+02 0.185E-04 -.249E-02 -.511E-03
-.172E+03 0.580E+02 0.347E+03 0.200E+03 -.539E+02 -.370E+03 -.286E+02 -.426E+01 0.232E+02 0.102E-01 -.993E-02 0.252E-02
-.372E+03 0.178E+03 -.378E+02 0.377E+03 -.181E+03 0.398E+02 -.495E+01 0.292E+01 -.215E+01 0.281E-02 -.281E-02 0.465E-03
-----------------------------------------------------------------------------------------------
0.973E+00 -.787E+01 0.470E+01 0.000E+00 -.568E-13 -.711E-13 -.984E+00 0.787E+01 -.469E+01 0.230E-01 -.140E-01 0.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.01437 7.59224 5.39096 -0.018967 -0.506926 0.013959
3.17440 3.91338 5.14496 0.041660 0.509832 -0.119018
3.80345 5.94461 5.27235 -0.025836 -0.255864 -0.094447
3.18203 8.31172 3.99696 -0.073725 0.007155 0.032734
3.85021 8.32196 6.50957 -0.084615 0.141432 0.069291
1.50201 7.40374 5.79474 0.183260 0.145969 -0.095784
1.97428 4.63980 5.97189 0.002317 -0.109444 -0.057210
3.70135 2.85641 6.20073 -0.202996 0.049735 0.084571
5.11399 6.27870 4.98616 -0.025334 0.048666 0.110570
2.28577 3.29114 3.95506 0.319740 0.160466 0.255361
4.59380 4.02917 4.19783 -0.303103 -0.152715 -0.049054
6.04838 3.14465 5.05150 0.187598 -0.038306 -0.150973
-----------------------------------------------------------------------------------
total drift: 0.011607 -0.007544 0.016668
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.8469281299 eV
energy without entropy= -58.8832344367 energy(sigma->0) = -58.85903023
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.628 0.942 0.496 2.065
2 0.591 0.876 0.483 1.950
3 1.050 1.881 0.025 2.956
4 1.477 3.743 0.006 5.226
5 1.477 3.744 0.006 5.227
6 1.477 3.741 0.006 5.225
7 1.476 3.744 0.005 5.225
8 1.475 3.750 0.006 5.232
9 1.497 3.627 0.013 5.138
10 1.475 3.743 0.006 5.224
11 1.492 3.660 0.005 5.157
12 1.502 3.538 0.001 5.042
--------------------------------------------------
tot 15.62 36.99 1.06 53.67
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 206.476
User time (sec): 205.257
System time (sec): 1.220
Elapsed time (sec): 206.850
Maximum memory used (kb): 926480.
Average memory used (kb): N/A
Minor page faults: 234597
Major page faults: 0
Voluntary context switches: 4132