./iterations/neb0_image06_iter20_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 2024.09.19 23:59:29
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 0.308 0.768 0.533- 6 1.56 5 1.58 4 1.60 3 1.84
2 0.341 0.356 0.522- 8 1.59 10 1.61 7 1.64 11 1.68 12 1.98
3 0.402 0.610 0.524- 9 1.36 1 1.84
4 0.317 0.852 0.398- 1 1.60
5 0.384 0.846 0.648- 1 1.58
6 0.162 0.736 0.576- 1 1.56
7 0.222 0.440 0.598- 2 1.64
8 0.340 0.240 0.630- 2 1.59
9 0.526 0.654 0.486- 3 1.36
10 0.254 0.305 0.396- 2 1.61
11 0.433 0.447 0.414- 2 1.68
12 0.535 0.318 0.522- 2 1.98
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)
0.308411270 0.768342590 0.533087670
0.340671370 0.356429050 0.521547900
0.402448720 0.610206930 0.524098460
0.316679680 0.852494510 0.397727690
0.384480900 0.845707070 0.647794520
0.162470520 0.735571320 0.576325260
0.221663630 0.439946500 0.598025610
0.340128020 0.240401080 0.630066410
0.525642090 0.653964340 0.486008470
0.253917050 0.304788500 0.396014340
0.432662920 0.446661510 0.414171010
0.535227560 0.318238380 0.522403410
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)
0.30841127 0.76834259 0.53308767
0.34067137 0.35642905 0.52154790
0.40244872 0.61020693 0.52409846
0.31667968 0.85249451 0.39772769
0.38448090 0.84570707 0.64779452
0.16247052 0.73557132 0.57632526
0.22166363 0.43994650 0.59802561
0.34012802 0.24040108 0.63006641
0.52564209 0.65396434 0.48600847
0.25391705 0.30478850 0.39601434
0.43266292 0.44666151 0.41417101
0.53522756 0.31823838 0.52240341
position of ions in cartesian coordinates (Angst):
3.08411270 7.68342590 5.33087670
3.40671370 3.56429050 5.21547900
4.02448720 6.10206930 5.24098460
3.16679680 8.52494510 3.97727690
3.84480900 8.45707070 6.47794520
1.62470520 7.35571320 5.76325260
2.21663630 4.39946500 5.98025610
3.40128020 2.40401080 6.30066410
5.25642090 6.53964340 4.86008470
2.53917050 3.04788500 3.96014340
4.32662920 4.46661510 4.14171010
5.35227560 3.18238380 5.22403410
--------------------------------------------------------------------------------------------------------
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 2264
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.8052414E+03 (-0.2581456E+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 = 1916.78469798
-Hartree energ DENC = -7417.28485496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39314363
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00987136
eigenvalues EBANDS = -442.47533566
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 805.24139100 eV
energy without entropy = 805.23151964 energy(sigma->0) = 805.23810055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6959461E+03 (-0.6773800E+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 = 1916.78469798
-Hartree energ DENC = -7417.28485496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39314363
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01276609
eigenvalues EBANDS = -1138.39882285
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 109.29526635 eV
energy without entropy = 109.30803245 energy(sigma->0) = 109.29952172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 851
total energy-change (2. order) :-0.1696257E+03 (-0.1687791E+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 = 1916.78469798
-Hartree energ DENC = -7417.28485496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39314363
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00898320
eigenvalues EBANDS = -1308.04631430
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.33047580 eV
energy without entropy = -60.33945900 energy(sigma->0) = -60.33347020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.5023741E+01 (-0.4991644E+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 = 1916.78469798
-Hartree energ DENC = -7417.28485496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39314363
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01169467
eigenvalues EBANDS = -1313.07276634
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.35421637 eV
energy without entropy = -65.36591104 energy(sigma->0) = -65.35811459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1045140E+00 (-0.1043426E+00)
number of electron 75.9999871 magnetization
augmentation part 12.0964301 magnetization
Broyden mixing:
rms(total) = 0.19964E+01 rms(broyden)= 0.19925E+01
rms(prec ) = 0.24173E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7417.28485496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39314363
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1313.17718197
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.45873033 eV
energy without entropy = -65.47032667 energy(sigma->0) = -65.46259578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 807
total energy-change (2. order) : 0.4134969E+01 (-0.5374964E+01)
number of electron 75.9999849 magnetization
augmentation part 10.9601662 magnetization
Broyden mixing:
rms(total) = 0.19133E+01 rms(broyden)= 0.19059E+01
rms(prec ) = 0.24665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5298
0.5298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7521.13086289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.23655766
PAW double counting = 6471.36467866 -6486.31471712
entropy T*S EENTRO = 0.01161436
eigenvalues EBANDS = -1209.00823371
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.32376128 eV
energy without entropy = -61.33537563 energy(sigma->0) = -61.32763273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 971
total energy-change (2. order) : 0.7848730E+00 (-0.6064041E+01)
number of electron 75.9999868 magnetization
augmentation part 11.3175944 magnetization
Broyden mixing:
rms(total) = 0.97150E+00 rms(broyden)= 0.96210E+00
rms(prec ) = 0.12340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8426
1.3298 0.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7517.01626135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03022490
PAW double counting = 6928.75277394 -6942.61981813
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1213.21460597
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53888827 eV
energy without entropy = -60.55048484 energy(sigma->0) = -60.54275379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.1037115E+01 (-0.1276847E+00)
number of electron 75.9999870 magnetization
augmentation part 11.2214827 magnetization
Broyden mixing:
rms(total) = 0.56479E+00 rms(broyden)= 0.56423E+00
rms(prec ) = 0.77012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1295
0.3803 1.0504 1.9579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7528.71047872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79269069
PAW double counting = 7905.16735556 -7918.30684913
entropy T*S EENTRO = 0.01166218
eigenvalues EBANDS = -1201.97335580
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.50177345 eV
energy without entropy = -59.51343563 energy(sigma->0) = -59.50566085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.6276455E-01 (-0.7225746E+00)
number of electron 75.9999848 magnetization
augmentation part 11.0122427 magnetization
Broyden mixing:
rms(total) = 0.11319E+01 rms(broyden)= 0.11240E+01
rms(prec ) = 0.15674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9660
1.9014 1.0863 0.4382 0.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7533.33314694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20098181
PAW double counting = 8708.50938641 -8720.75064588
entropy T*S EENTRO = 0.04928018
eigenvalues EBANDS = -1198.63206624
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43900890 eV
energy without entropy = -59.48828908 energy(sigma->0) = -59.45543563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3061641E+00 (-0.1293518E+01)
number of electron 75.9999871 magnetization
augmentation part 11.2137616 magnetization
Broyden mixing:
rms(total) = 0.35246E+00 rms(broyden)= 0.33616E+00
rms(prec ) = 0.50051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0401
2.0727 1.2366 1.1251 0.3831 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7533.27179363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21506970
PAW double counting = 8690.27793599 -8702.48237386
entropy T*S EENTRO = 0.01322685
eigenvalues EBANDS = -1198.40211158
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.13284475 eV
energy without entropy = -59.14607161 energy(sigma->0) = -59.13725371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.4851730E-01 (-0.1027394E-01)
number of electron 75.9999870 magnetization
augmentation part 11.2008702 magnetization
Broyden mixing:
rms(total) = 0.32818E+00 rms(broyden)= 0.32764E+00
rms(prec ) = 0.47637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0733
1.9987 1.9987 0.9827 0.6483 0.4055 0.4055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7535.15422644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26981485
PAW double counting = 8751.92607086 -8764.03678631
entropy T*S EENTRO = 0.01653803
eigenvalues EBANDS = -1196.71997480
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.18136205 eV
energy without entropy = -59.19790008 energy(sigma->0) = -59.18687473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.9044680E-01 (-0.5322535E-02)
number of electron 75.9999870 magnetization
augmentation part 11.1993857 magnetization
Broyden mixing:
rms(total) = 0.29911E+00 rms(broyden)= 0.29906E+00
rms(prec ) = 0.43954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0202
2.0717 2.0717 0.9901 0.3920 0.3920 0.6120 0.6120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7535.36101929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29838862
PAW double counting = 8737.00515926 -8749.05125687
entropy T*S EENTRO = 0.02693490
eigenvalues EBANDS = -1196.52632363
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09091525 eV
energy without entropy = -59.11785015 energy(sigma->0) = -59.09989355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4416083E-01 (-0.1688876E-01)
number of electron 75.9999867 magnetization
augmentation part 11.1693287 magnetization
Broyden mixing:
rms(total) = 0.13952E+00 rms(broyden)= 0.13877E+00
rms(prec ) = 0.19642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0507
2.3735 2.3735 0.8668 0.8668 0.8601 0.3990 0.3990 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7535.42566411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30432331
PAW double counting = 8724.31425700 -8736.34823713
entropy T*S EENTRO = 0.02840301
eigenvalues EBANDS = -1196.43703827
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.04675442 eV
energy without entropy = -59.07515743 energy(sigma->0) = -59.05622209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.1610080E-03 (-0.2705169E-01)
number of electron 75.9999865 magnetization
augmentation part 11.1451959 magnetization
Broyden mixing:
rms(total) = 0.86987E-01 rms(broyden)= 0.83628E-01
rms(prec ) = 0.10756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9513
2.3606 2.3606 0.8755 0.8755 0.8457 0.3987 0.3987 0.2684 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7535.35621151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30172330
PAW double counting = 8717.46369360 -8729.44834012
entropy T*S EENTRO = 0.05084710
eigenvalues EBANDS = -1196.57582956
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.04691543 eV
energy without entropy = -59.09776252 energy(sigma->0) = -59.06386446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.6416746E-02 (-0.4137255E-03)
number of electron 75.9999865 magnetization
augmentation part 11.1462799 magnetization
Broyden mixing:
rms(total) = 0.83587E-01 rms(broyden)= 0.83460E-01
rms(prec ) = 0.10692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8679
2.3570 2.3570 0.8823 0.8823 0.7768 0.3987 0.3987 0.2773 0.1743 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7535.35465237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29778643
PAW double counting = 8717.54903248 -8729.53334460
entropy T*S EENTRO = 0.05081107
eigenvalues EBANDS = -1196.58016696
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.05333218 eV
energy without entropy = -59.10414324 energy(sigma->0) = -59.07026920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) : 0.2856968E-02 (-0.1224666E-03)
number of electron 75.9999866 magnetization
augmentation part 11.1479100 magnetization
Broyden mixing:
rms(total) = 0.68561E-01 rms(broyden)= 0.68555E-01
rms(prec ) = 0.86405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9222
2.3580 2.3580 0.7303 0.7303 0.9575 0.9575 0.7887 0.3973 0.3973 0.2345
0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7535.43555897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30472371
PAW double counting = 8719.71385217 -8731.70110494
entropy T*S EENTRO = 0.05145854
eigenvalues EBANDS = -1196.50104748
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.05047521 eV
energy without entropy = -59.10193375 energy(sigma->0) = -59.06762805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.1830393E-02 (-0.9279159E-03)
number of electron 75.9999864 magnetization
augmentation part 11.1391577 magnetization
Broyden mixing:
rms(total) = 0.10279E+00 rms(broyden)= 0.10268E+00
rms(prec ) = 0.13816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0095
2.3666 2.0190 1.3141 1.3141 1.1054 1.1054 0.8760 0.7192 0.3956 0.3956
0.2514 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7535.58269504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32248638
PAW double counting = 8731.31019542 -8743.30465662
entropy T*S EENTRO = 0.04905005
eigenvalues EBANDS = -1196.36388756
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.05230560 eV
energy without entropy = -59.10135565 energy(sigma->0) = -59.06865562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.4062272E-02 (-0.9080412E-02)
number of electron 75.9999867 magnetization
augmentation part 11.1513706 magnetization
Broyden mixing:
rms(total) = 0.95636E-01 rms(broyden)= 0.94954E-01
rms(prec ) = 0.11415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0276
2.5784 2.0162 1.6587 1.6587 0.8585 0.8585 0.9980 0.7198 0.7198 0.3958
0.3958 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7535.83828879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36053728
PAW double counting = 8765.52559298 -8777.55088632
entropy T*S EENTRO = 0.05346482
eigenvalues EBANDS = -1196.12398961
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.05636787 eV
energy without entropy = -59.10983269 energy(sigma->0) = -59.07418948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5915807E-02 (-0.5354554E-03)
number of electron 75.9999866 magnetization
augmentation part 11.1475849 magnetization
Broyden mixing:
rms(total) = 0.87264E-01 rms(broyden)= 0.87258E-01
rms(prec ) = 0.10048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
3.1205 1.9836 1.9836 0.9381 0.9381 1.3535 1.1508 0.7965 0.7965 0.6185
0.3958 0.3958 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7535.73499774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35359042
PAW double counting = 8764.68007195 -8776.70534663
entropy T*S EENTRO = 0.05192196
eigenvalues EBANDS = -1196.22472541
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06228368 eV
energy without entropy = -59.11420564 energy(sigma->0) = -59.07959100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.2057887E-02 (-0.1964088E-02)
number of electron 75.9999864 magnetization
augmentation part 11.1397317 magnetization
Broyden mixing:
rms(total) = 0.76245E-01 rms(broyden)= 0.75853E-01
rms(prec ) = 0.99856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
2.9944 2.0855 2.0855 1.1036 1.1036 1.1803 1.0707 1.0707 0.9348 0.6138
0.6138 0.3956 0.3956 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7535.27508331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32743273
PAW double counting = 8750.92982398 -8762.95044000
entropy T*S EENTRO = 0.04355825
eigenvalues EBANDS = -1196.65683499
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06434157 eV
energy without entropy = -59.10789982 energy(sigma->0) = -59.07886098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.4121137E-02 (-0.5846577E-03)
number of electron 75.9999865 magnetization
augmentation part 11.1450631 magnetization
Broyden mixing:
rms(total) = 0.44842E-01 rms(broyden)= 0.44835E-01
rms(prec ) = 0.61439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1406
2.6810 2.6810 2.6325 1.3948 1.3948 0.9752 0.9752 1.1012 1.1012 0.7200
0.6502 0.6502 0.3957 0.3957 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7535.01592425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30195700
PAW double counting = 8737.20630832 -8749.21647381
entropy T*S EENTRO = 0.04528938
eigenvalues EBANDS = -1196.89857884
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06022043 eV
energy without entropy = -59.10550981 energy(sigma->0) = -59.07531689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.9707233E-03 (-0.1329502E-02)
number of electron 75.9999866 magnetization
augmentation part 11.1558201 magnetization
Broyden mixing:
rms(total) = 0.25264E-01 rms(broyden)= 0.24540E-01
rms(prec ) = 0.32510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
3.7704 2.5324 2.5324 1.7291 1.7291 1.0117 1.0117 1.0302 1.0302 0.8094
0.8094 0.6849 0.6849 0.3957 0.3957 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7534.73508344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27434205
PAW double counting = 8727.31596486 -8739.31696037
entropy T*S EENTRO = 0.04926759
eigenvalues EBANDS = -1197.16592360
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06119115 eV
energy without entropy = -59.11045874 energy(sigma->0) = -59.07761368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1820189E-02 (-0.4229688E-03)
number of electron 75.9999865 magnetization
augmentation part 11.1520527 magnetization
Broyden mixing:
rms(total) = 0.13929E-01 rms(broyden)= 0.13804E-01
rms(prec ) = 0.18642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
4.4314 2.3193 2.3193 1.8183 1.8183 1.0271 1.0271 1.2275 1.2275 0.8725
0.8725 0.7388 0.6678 0.6678 0.3957 0.3957 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7534.68156278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26540920
PAW double counting = 8718.74419681 -8730.74073273
entropy T*S EENTRO = 0.04624106
eigenvalues EBANDS = -1197.21376466
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06301134 eV
energy without entropy = -59.10925240 energy(sigma->0) = -59.07842503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4231300E-03 (-0.2514598E-04)
number of electron 75.9999865 magnetization
augmentation part 11.1526148 magnetization
Broyden mixing:
rms(total) = 0.15982E-01 rms(broyden)= 0.15978E-01
rms(prec ) = 0.20290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
5.3471 2.4429 2.4429 2.1629 2.1629 1.0491 1.0491 1.0627 1.0627 1.0053
0.9564 0.9564 0.7417 0.6727 0.6727 0.3957 0.3957 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7534.67991290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26178728
PAW double counting = 8716.77637559 -8728.76845563
entropy T*S EENTRO = 0.04644907
eigenvalues EBANDS = -1197.21687965
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06343447 eV
energy without entropy = -59.10988354 energy(sigma->0) = -59.07891749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 878
total energy-change (2. order) :-0.1558408E-03 (-0.5820616E-05)
number of electron 75.9999865 magnetization
augmentation part 11.1521038 magnetization
Broyden mixing:
rms(total) = 0.15078E-01 rms(broyden)= 0.15076E-01
rms(prec ) = 0.19994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
5.8069 2.6458 2.6458 2.1085 2.1085 1.0478 1.0478 1.2029 1.2029 1.1124
1.1124 0.8250 0.8250 0.6697 0.6697 0.7244 0.3957 0.3957 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7534.72470412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26473164
PAW double counting = 8720.43147521 -8732.42379314
entropy T*S EENTRO = 0.04652465
eigenvalues EBANDS = -1197.17502631
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06359031 eV
energy without entropy = -59.11011497 energy(sigma->0) = -59.07909853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5246108E-04 (-0.1016077E-03)
number of electron 75.9999865 magnetization
augmentation part 11.1547703 magnetization
Broyden mixing:
rms(total) = 0.80749E-02 rms(broyden)= 0.78909E-02
rms(prec ) = 0.10274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
6.2842 2.6599 2.6599 2.1320 1.7860 1.7860 1.3723 1.0489 1.0489 1.0194
1.0194 1.0478 0.8530 0.8530 0.7130 0.6699 0.6699 0.3957 0.3957 0.2504
0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7534.72323742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26359023
PAW double counting = 8721.08748487 -8733.07999964
entropy T*S EENTRO = 0.04805382
eigenvalues EBANDS = -1197.17673638
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06364277 eV
energy without entropy = -59.11169659 energy(sigma->0) = -59.07966071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.1293571E-03 (-0.1508356E-04)
number of electron 75.9999865 magnetization
augmentation part 11.1537950 magnetization
Broyden mixing:
rms(total) = 0.66879E-02 rms(broyden)= 0.66815E-02
rms(prec ) = 0.75724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
6.3679 2.8108 2.8108 2.4112 1.7516 1.7516 1.5734 1.0528 1.0528 1.0581
1.0581 1.0537 0.8669 0.8669 0.3957 0.3957 0.2504 0.2504 0.6686 0.6686
0.7333 0.6382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7534.73611802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26394838
PAW double counting = 8720.65092637 -8732.64409393
entropy T*S EENTRO = 0.04766402
eigenvalues EBANDS = -1197.16330071
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06377213 eV
energy without entropy = -59.11143615 energy(sigma->0) = -59.07966014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.3403691E-04 (-0.5014666E-05)
number of electron 75.9999865 magnetization
augmentation part 11.1531624 magnetization
Broyden mixing:
rms(total) = 0.54115E-02 rms(broyden)= 0.54029E-02
rms(prec ) = 0.66603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
6.3469 2.8959 2.6330 2.6330 1.8450 1.8450 1.0508 1.0508 1.2282 1.2282
1.0190 1.0190 1.0728 1.0728 0.7999 0.7999 0.6699 0.6699 0.7067 0.3957
0.3957 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7534.76590104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26651781
PAW double counting = 8721.75215089 -8733.74691598
entropy T*S EENTRO = 0.04755809
eigenvalues EBANDS = -1197.13441770
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06380617 eV
energy without entropy = -59.11136425 energy(sigma->0) = -59.07965886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1712747E-04 (-0.1059592E-04)
number of electron 75.9999865 magnetization
augmentation part 11.1538550 magnetization
Broyden mixing:
rms(total) = 0.29147E-02 rms(broyden)= 0.28764E-02
rms(prec ) = 0.38426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
7.0394 2.9984 2.9984 2.8480 2.1215 2.1215 1.4651 1.4651 1.0469 1.0469
1.0086 1.0086 1.0514 1.0514 0.8932 0.6673 0.6673 0.7455 0.7455 0.7603
0.3957 0.3957 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7534.77595882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26720758
PAW double counting = 8722.63678322 -8734.63206040
entropy T*S EENTRO = 0.04802490
eigenvalues EBANDS = -1197.12502154
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06382330 eV
energy without entropy = -59.11184820 energy(sigma->0) = -59.07983160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1013001E-04 (-0.1439846E-05)
number of electron 75.9999865 magnetization
augmentation part 11.1535896 magnetization
Broyden mixing:
rms(total) = 0.14352E-02 rms(broyden)= 0.14345E-02
rms(prec ) = 0.18670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
7.5731 3.6658 3.6658 2.2908 2.2908 1.7822 1.5730 1.5730 1.0475 1.0475
1.0001 1.0001 1.1431 1.0031 1.0031 0.8372 0.6701 0.6701 0.7399 0.7399
0.7042 0.3957 0.3957 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7534.78385597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26804955
PAW double counting = 8723.08642004 -8735.08226228
entropy T*S EENTRO = 0.04795420
eigenvalues EBANDS = -1197.11734072
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06383343 eV
energy without entropy = -59.11178762 energy(sigma->0) = -59.07981816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.6800831E-05 (-0.4968438E-06)
number of electron 75.9999865 magnetization
augmentation part 11.1535896 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1916.78469798
-Hartree energ DENC = -7534.79055280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26876795
PAW double counting = 8723.41667007 -8735.41293071
entropy T*S EENTRO = 0.04792054
eigenvalues EBANDS = -1197.11091704
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06384023 eV
energy without entropy = -59.11176077 energy(sigma->0) = -59.07981374
--------------------------------------------------------------------------------------------------------
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 -96.7396 2 -95.7016 3 -77.6640 4 -86.4716 5 -86.6890
6 -86.7276 7 -84.8032 8 -84.5635 9 -88.5726 10 -84.4690
11 -86.7649 12 -84.1883
E-fermi : -7.3132 XC(G=0): -2.1716 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.3950 2.00000
2 -31.3047 2.00000
3 -30.7916 2.00000
4 -30.6954 2.00000
5 -30.4611 2.00000
6 -29.3115 2.00000
7 -28.5242 2.00000
8 -28.4268 2.00000
9 -27.1867 2.00000
10 -21.2140 2.00000
11 -15.4339 2.00000
12 -14.1703 2.00000
13 -14.1149 2.00000
14 -13.8020 2.00000
15 -13.2334 2.00000
16 -12.8692 2.00000
17 -12.7232 2.00000
18 -12.1425 2.00000
19 -11.9548 2.00000
20 -11.5999 2.00000
21 -11.5173 2.00000
22 -11.4246 2.00000
23 -11.3891 2.00000
24 -10.9757 2.00000
25 -10.9062 2.00000
26 -10.8207 2.00000
27 -10.6569 2.00000
28 -10.4233 2.00000
29 -10.0744 2.00000
30 -9.7055 2.00000
31 -9.5001 2.00000
32 -9.0093 2.00000
33 -8.5896 2.00000
34 -8.4426 2.00000
35 -8.2589 2.00000
36 -8.1713 2.00000
37 -7.7673 2.00606
38 -7.5173 2.05432
39 -7.0977 -0.06277
40 -1.7527 0.00000
41 -1.2131 0.00000
42 -0.2741 0.00000
43 0.7472 0.00000
44 0.9463 0.00000
45 1.3130 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.3962 2.00000
2 -31.3063 2.00000
3 -30.7929 2.00000
4 -30.6965 2.00000
5 -30.4624 2.00000
6 -29.3125 2.00000
7 -28.5258 2.00000
8 -28.4283 2.00000
9 -27.1881 2.00000
10 -21.2143 2.00000
11 -15.4346 2.00000
12 -14.1713 2.00000
13 -14.1159 2.00000
14 -13.8029 2.00000
15 -13.2346 2.00000
16 -12.8701 2.00000
17 -12.7244 2.00000
18 -12.1434 2.00000
19 -11.9560 2.00000
20 -11.6013 2.00000
21 -11.5186 2.00000
22 -11.4261 2.00000
23 -11.3905 2.00000
24 -10.9768 2.00000
25 -10.9072 2.00000
26 -10.8221 2.00000
27 -10.6583 2.00000
28 -10.4249 2.00000
29 -10.0756 2.00000
30 -9.7067 2.00000
31 -9.5013 2.00000
32 -9.0105 2.00000
33 -8.5910 2.00000
34 -8.4442 2.00000
35 -8.2605 2.00000
36 -8.1727 2.00000
37 -7.7690 2.00586
38 -7.5194 2.05615
39 -7.0999 -0.06144
40 -1.7679 0.00000
41 -1.1815 0.00000
42 -0.2729 0.00000
43 0.7977 0.00000
44 0.8587 0.00000
45 1.1787 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.3963 2.00000
2 -31.3062 2.00000
3 -30.7929 2.00000
4 -30.6965 2.00000
5 -30.4625 2.00000
6 -29.3126 2.00000
7 -28.5258 2.00000
8 -28.4283 2.00000
9 -27.1882 2.00000
10 -21.2143 2.00000
11 -15.4347 2.00000
12 -14.1719 2.00000
13 -14.1153 2.00000
14 -13.8032 2.00000
15 -13.2355 2.00000
16 -12.8700 2.00000
17 -12.7234 2.00000
18 -12.1421 2.00000
19 -11.9526 2.00000
20 -11.6053 2.00000
21 -11.5199 2.00000
22 -11.4280 2.00000
23 -11.3863 2.00000
24 -10.9789 2.00000
25 -10.9053 2.00000
26 -10.8234 2.00000
27 -10.6579 2.00000
28 -10.4249 2.00000
29 -10.0766 2.00000
30 -9.7085 2.00000
31 -9.5027 2.00000
32 -9.0078 2.00000
33 -8.5913 2.00000
34 -8.4443 2.00000
35 -8.2584 2.00000
36 -8.1726 2.00000
37 -7.7700 2.00575
38 -7.5195 2.05625
39 -7.1007 -0.06088
40 -1.7540 0.00000
41 -1.0755 0.00000
42 -0.5324 0.00000
43 0.8800 0.00000
44 0.9733 0.00000
45 1.2865 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.3963 2.00000
2 -31.3059 2.00000
3 -30.7928 2.00000
4 -30.6968 2.00000
5 -30.4626 2.00000
6 -29.3127 2.00000
7 -28.5259 2.00000
8 -28.4280 2.00000
9 -27.1882 2.00000
10 -21.2143 2.00000
11 -15.4348 2.00000
12 -14.1712 2.00000
13 -14.1159 2.00000
14 -13.8028 2.00000
15 -13.2349 2.00000
16 -12.8702 2.00000
17 -12.7245 2.00000
18 -12.1435 2.00000
19 -11.9559 2.00000
20 -11.6008 2.00000
21 -11.5184 2.00000
22 -11.4257 2.00000
23 -11.3906 2.00000
24 -10.9767 2.00000
25 -10.9074 2.00000
26 -10.8223 2.00000
27 -10.6584 2.00000
28 -10.4251 2.00000
29 -10.0757 2.00000
30 -9.7067 2.00000
31 -9.5015 2.00000
32 -9.0107 2.00000
33 -8.5915 2.00000
34 -8.4441 2.00000
35 -8.2602 2.00000
36 -8.1729 2.00000
37 -7.7687 2.00590
38 -7.5190 2.05584
39 -7.0997 -0.06153
40 -1.7556 0.00000
41 -1.1859 0.00000
42 -0.2647 0.00000
43 0.5284 0.00000
44 1.0266 0.00000
45 1.3320 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.3962 2.00000
2 -31.3060 2.00000
3 -30.7928 2.00000
4 -30.6966 2.00000
5 -30.4623 2.00000
6 -29.3126 2.00000
7 -28.5256 2.00000
8 -28.4282 2.00000
9 -27.1882 2.00000
10 -21.2142 2.00000
11 -15.4347 2.00000
12 -14.1717 2.00000
13 -14.1155 2.00000
14 -13.8030 2.00000
15 -13.2354 2.00000
16 -12.8701 2.00000
17 -12.7234 2.00000
18 -12.1420 2.00000
19 -11.9523 2.00000
20 -11.6051 2.00000
21 -11.5195 2.00000
22 -11.4280 2.00000
23 -11.3861 2.00000
24 -10.9791 2.00000
25 -10.9052 2.00000
26 -10.8232 2.00000
27 -10.6580 2.00000
28 -10.4250 2.00000
29 -10.0764 2.00000
30 -9.7083 2.00000
31 -9.5025 2.00000
32 -9.0080 2.00000
33 -8.5908 2.00000
34 -8.4445 2.00000
35 -8.2586 2.00000
36 -8.1720 2.00000
37 -7.7699 2.00576
38 -7.5197 2.05638
39 -7.1004 -0.06112
40 -1.7643 0.00000
41 -1.0480 0.00000
42 -0.5087 0.00000
43 0.8818 0.00000
44 1.0231 0.00000
45 1.2087 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.3962 2.00000
2 -31.3061 2.00000
3 -30.7930 2.00000
4 -30.6966 2.00000
5 -30.4622 2.00000
6 -29.3125 2.00000
7 -28.5256 2.00000
8 -28.4282 2.00000
9 -27.1881 2.00000
10 -21.2142 2.00000
11 -15.4347 2.00000
12 -14.1720 2.00000
13 -14.1154 2.00000
14 -13.8030 2.00000
15 -13.2356 2.00000
16 -12.8699 2.00000
17 -12.7232 2.00000
18 -12.1421 2.00000
19 -11.9525 2.00000
20 -11.6050 2.00000
21 -11.5194 2.00000
22 -11.4282 2.00000
23 -11.3867 2.00000
24 -10.9787 2.00000
25 -10.9053 2.00000
26 -10.8233 2.00000
27 -10.6579 2.00000
28 -10.4248 2.00000
29 -10.0765 2.00000
30 -9.7082 2.00000
31 -9.5027 2.00000
32 -9.0077 2.00000
33 -8.5913 2.00000
34 -8.4440 2.00000
35 -8.2584 2.00000
36 -8.1723 2.00000
37 -7.7704 2.00571
38 -7.5197 2.05639
39 -7.0995 -0.06167
40 -1.7535 0.00000
41 -1.0511 0.00000
42 -0.5083 0.00000
43 0.6533 0.00000
44 1.1353 0.00000
45 1.3387 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.3962 2.00000
2 -31.3061 2.00000
3 -30.7928 2.00000
4 -30.6964 2.00000
5 -30.4624 2.00000
6 -29.3125 2.00000
7 -28.5259 2.00000
8 -28.4280 2.00000
9 -27.1880 2.00000
10 -21.2143 2.00000
11 -15.4346 2.00000
12 -14.1712 2.00000
13 -14.1158 2.00000
14 -13.8028 2.00000
15 -13.2348 2.00000
16 -12.8702 2.00000
17 -12.7242 2.00000
18 -12.1434 2.00000
19 -11.9558 2.00000
20 -11.6012 2.00000
21 -11.5184 2.00000
22 -11.4261 2.00000
23 -11.3904 2.00000
24 -10.9768 2.00000
25 -10.9076 2.00000
26 -10.8222 2.00000
27 -10.6582 2.00000
28 -10.4249 2.00000
29 -10.0756 2.00000
30 -9.7068 2.00000
31 -9.5011 2.00000
32 -9.0108 2.00000
33 -8.5907 2.00000
34 -8.4440 2.00000
35 -8.2604 2.00000
36 -8.1728 2.00000
37 -7.7688 2.00589
38 -7.5189 2.05569
39 -7.0997 -0.06158
40 -1.7668 0.00000
41 -1.1560 0.00000
42 -0.2626 0.00000
43 0.6320 0.00000
44 0.9844 0.00000
45 1.1999 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.3953 2.00000
2 -31.3053 2.00000
3 -30.7918 2.00000
4 -30.6953 2.00000
5 -30.4612 2.00000
6 -29.3116 2.00000
7 -28.5245 2.00000
8 -28.4271 2.00000
9 -27.1869 2.00000
10 -21.2139 2.00000
11 -15.4341 2.00000
12 -14.1712 2.00000
13 -14.1147 2.00000
14 -13.8022 2.00000
15 -13.2348 2.00000
16 -12.8692 2.00000
17 -12.7222 2.00000
18 -12.1413 2.00000
19 -11.9514 2.00000
20 -11.6040 2.00000
21 -11.5186 2.00000
22 -11.4271 2.00000
23 -11.3855 2.00000
24 -10.9783 2.00000
25 -10.9041 2.00000
26 -10.8223 2.00000
27 -10.6571 2.00000
28 -10.4236 2.00000
29 -10.0754 2.00000
30 -9.7075 2.00000
31 -9.5016 2.00000
32 -9.0069 2.00000
33 -8.5901 2.00000
34 -8.4431 2.00000
35 -8.2571 2.00000
36 -8.1709 2.00000
37 -7.7687 2.00590
38 -7.5185 2.05539
39 -7.0986 -0.06224
40 -1.7607 0.00000
41 -1.0253 0.00000
42 -0.4873 0.00000
43 0.7306 0.00000
44 1.1268 0.00000
45 1.3283 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
19.970 27.871 -0.001 0.002 -0.001 -0.001 0.004 -0.001
27.871 38.904 -0.001 0.003 -0.001 -0.002 0.006 -0.002
-0.001 -0.001 4.396 -0.001 0.002 8.204 -0.001 0.003
0.002 0.003 -0.001 4.398 0.000 -0.001 8.208 0.001
-0.001 -0.001 0.002 0.000 4.400 0.003 0.001 8.210
-0.001 -0.002 8.204 -0.001 0.003 15.319 -0.002 0.005
0.004 0.006 -0.001 8.208 0.001 -0.002 15.326 0.001
-0.001 -0.002 0.003 0.001 8.210 0.005 0.001 15.332
total augmentation occupancy for first ion, spin component: 1
12.813 -6.973 1.159 0.748 -0.895 -0.476 -0.299 0.366
-6.973 4.048 -0.789 -0.480 0.598 0.301 0.184 -0.231
1.159 -0.789 4.929 -0.316 0.908 -1.571 0.133 -0.390
0.748 -0.480 -0.316 6.247 0.030 0.134 -2.136 -0.018
-0.895 0.598 0.908 0.030 6.364 -0.390 -0.017 -2.172
-0.476 0.301 -1.571 0.134 -0.390 0.532 -0.053 0.161
-0.299 0.184 0.133 -2.136 -0.017 -0.053 0.766 0.007
0.366 -0.231 -0.390 -0.018 -2.172 0.161 0.007 0.779
------------------------ 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 113.69199 3081.45238 -1278.36453 56.03900 -106.39487 -312.47495
Hartree 1922.15941 4834.54947 778.09408 -6.47249 -32.29059 -208.98214
E(xc) -407.29407 -407.83210 -408.39693 0.18172 -0.12442 -0.33772
Local -3104.06885 -9023.44950 -589.40062 -35.16543 134.53529 509.16230
n-local -305.49331 -309.42993 -302.30673 0.50526 -0.24470 -0.99108
augment 148.86360 153.47126 150.52888 -1.10401 1.10037 1.43043
Kinetic 1599.62577 1645.47838 1619.22066 -12.58023 2.06829 13.19674
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.4368199 -5.6814103 -10.5465675 1.4038211 -1.3506292 1.0035852
in kB -19.9259909 -9.1026268 -16.8974714 2.2491703 -2.1639476 1.6079215
external PRESSURE = -15.3086964 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
-----------------------------------------------------------------------------------------------
0.337E+02 -.300E+02 0.910E+01 -.342E+02 0.305E+02 -.866E+01 0.622E+00 0.241E+00 -.148E+01 0.284E-02 -.454E-02 -.592E-03
-.845E+01 0.413E+02 -.325E+02 -.821E+00 -.479E+02 0.323E+02 0.906E+01 0.491E+01 0.265E+00 -.524E-02 0.476E-02 -.206E-03
0.717E+02 -.321E+01 -.867E+02 -.873E+02 -.217E+02 0.106E+03 0.161E+02 0.255E+02 -.182E+02 -.958E-03 0.384E-02 -.247E-03
0.419E+02 -.195E+03 0.332E+03 -.394E+02 0.222E+03 -.374E+03 -.258E+01 -.274E+02 0.426E+02 0.206E-02 -.626E-02 0.231E-02
-.133E+03 -.198E+03 -.315E+03 0.157E+03 0.224E+03 0.352E+03 -.243E+02 -.263E+02 -.373E+02 0.806E-03 -.752E-02 -.275E-02
0.391E+03 -.437E+02 -.108E+03 -.441E+03 0.321E+02 0.124E+03 0.501E+02 0.115E+02 -.153E+02 0.563E-02 -.299E-02 -.109E-02
0.343E+03 -.506E+02 -.239E+03 -.376E+03 0.684E+02 0.259E+03 0.344E+02 -.170E+02 -.213E+02 0.440E-03 0.646E-02 -.180E-02
0.303E+02 0.278E+03 -.316E+03 -.307E+02 -.313E+03 0.349E+03 0.423E+00 0.340E+02 -.323E+02 -.810E-02 0.594E-03 0.237E-02
-.478E+03 -.162E+03 0.935E+02 0.527E+03 0.174E+03 -.108E+03 -.489E+02 -.121E+02 0.145E+02 -.112E-01 0.496E-03 0.287E-02
0.270E+03 0.195E+03 0.345E+03 -.296E+03 -.209E+03 -.381E+03 0.257E+02 0.137E+02 0.358E+02 -.309E-02 0.293E-02 -.178E-02
-.155E+03 -.228E+02 0.389E+03 0.180E+03 0.385E+02 -.412E+03 -.248E+02 -.135E+02 0.226E+02 -.734E-02 0.170E-01 -.187E-03
-.421E+03 0.192E+03 -.604E+02 0.442E+03 -.197E+03 0.610E+02 -.219E+02 0.474E+01 -.193E-01 -.180E-03 0.409E-02 -.122E-02
-----------------------------------------------------------------------------------------------
-.139E+02 0.167E+01 0.101E+02 -.568E-13 0.568E-13 0.639E-13 0.139E+02 -.171E+01 -.101E+02 -.243E-01 0.188E-01 -.231E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.08411 7.68343 5.33088 0.132093 0.795293 -1.036001
3.40671 3.56429 5.21548 -0.209937 -1.695619 0.052058
4.02449 6.10207 5.24098 0.498469 0.593904 0.763347
3.16680 8.52495 3.97728 -0.082417 -0.475843 0.506088
3.84481 8.45707 6.47795 0.072007 -0.142778 0.062996
1.62471 7.35571 5.76325 -0.532121 -0.156532 0.043504
2.21664 4.39946 5.98026 1.127624 0.791584 -0.471996
3.40128 2.40401 6.30066 0.089323 -0.740047 0.437756
5.25642 6.53964 4.86008 0.271303 0.169965 0.041740
2.53917 3.04789 3.96014 0.069067 -0.683359 0.115633
4.32663 4.46662 4.14171 -0.483614 2.174004 -1.008739
5.35228 3.18238 5.22403 -0.951796 -0.630572 0.493615
-----------------------------------------------------------------------------------
total drift: -0.009229 -0.014729 0.001855
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.0638402259 eV
energy without entropy= -59.1117607691 energy(sigma->0) = -59.07981374
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.635 0.942 0.491 2.069
2 0.587 0.865 0.483 1.935
3 1.093 1.793 0.029 2.914
4 1.477 3.735 0.006 5.218
5 1.478 3.739 0.006 5.223
6 1.477 3.749 0.007 5.233
7 1.475 3.738 0.005 5.218
8 1.475 3.758 0.006 5.238
9 1.498 3.632 0.015 5.144
10 1.473 3.755 0.006 5.233
11 1.500 3.671 0.006 5.177
12 1.490 3.632 0.002 5.124
--------------------------------------------------
tot 15.66 37.01 1.06 53.73
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): 210.274
User time (sec): 209.130
System time (sec): 1.144
Elapsed time (sec): 210.429
Maximum memory used (kb): 922264.
Average memory used (kb): N/A
Minor page faults: 212339
Major page faults: 0
Voluntary context switches: 3181