./iterations/neb0_image04_iter37_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 00:58:56
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 0.304 0.758 0.539- 5 1.58 4 1.58 6 1.58 3 1.81
2 0.316 0.391 0.516- 8 1.58 10 1.59 7 1.61 11 1.71 3 2.11
3 0.377 0.593 0.526- 9 1.39 1 1.81 2 2.11
4 0.320 0.834 0.402- 1 1.58
5 0.387 0.835 0.649- 1 1.58
6 0.152 0.737 0.580- 1 1.58
7 0.198 0.460 0.600- 2 1.61
8 0.371 0.283 0.618- 2 1.58
9 0.508 0.628 0.494- 3 1.39
10 0.236 0.327 0.394- 2 1.59
11 0.458 0.406 0.422- 2 1.71
12 0.597 0.318 0.507-
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)
0.303681760 0.758412370 0.538872160
0.316150920 0.391267110 0.516204530
0.377357350 0.593443060 0.525999980
0.320369140 0.834352370 0.401506400
0.386723110 0.834878830 0.649096050
0.152451320 0.737261630 0.580221810
0.198003790 0.460436970 0.599989190
0.370655350 0.282810200 0.618083330
0.507665890 0.628263570 0.494441880
0.236068470 0.327429000 0.393948830
0.458297910 0.406327270 0.421978530
0.596978710 0.317869400 0.506928080
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)
0.30368176 0.75841237 0.53887216
0.31615092 0.39126711 0.51620453
0.37735735 0.59344306 0.52599998
0.32036914 0.83435237 0.40150640
0.38672311 0.83487883 0.64909605
0.15245132 0.73726163 0.58022181
0.19800379 0.46043697 0.59998919
0.37065535 0.28281020 0.61808333
0.50766589 0.62826357 0.49444188
0.23606847 0.32742900 0.39394883
0.45829791 0.40632727 0.42197853
0.59697871 0.31786940 0.50692808
position of ions in cartesian coordinates (Angst):
3.03681760 7.58412370 5.38872160
3.16150920 3.91267110 5.16204530
3.77357350 5.93443060 5.25999980
3.20369140 8.34352370 4.01506400
3.86723110 8.34878830 6.49096050
1.52451320 7.37261630 5.80221810
1.98003790 4.60436970 5.99989190
3.70655350 2.82810200 6.18083330
5.07665890 6.28263570 4.94441880
2.36068470 3.27429000 3.93948830
4.58297910 4.06327270 4.21978530
5.96978710 3.17869400 5.06928080
--------------------------------------------------------------------------------------------------------
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 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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 2269
Maximum index for augmentation-charges 4054 (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) : 0.7938567E+03 (-0.2591336E+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 = 1858.19380349
-Hartree energ DENC = -7360.43074654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25002635
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00521093
eigenvalues EBANDS = -451.97548586
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.85667703 eV
energy without entropy = 793.85146610 energy(sigma->0) = 793.85494005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6899983E+03 (-0.6707958E+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 = 1858.19380349
-Hartree energ DENC = -7360.43074654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25002635
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00437355
eigenvalues EBANDS = -1141.97292870
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.85839681 eV
energy without entropy = 103.85402326 energy(sigma->0) = 103.85693896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1636193E+03 (-0.1628829E+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 = 1858.19380349
-Hartree energ DENC = -7360.43074654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25002635
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00571650
eigenvalues EBANDS = -1305.59359461
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.76092615 eV
energy without entropy = -59.76664265 energy(sigma->0) = -59.76283165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4854282E+01 (-0.4837892E+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 = 1858.19380349
-Hartree energ DENC = -7360.43074654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25002635
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01173023
eigenvalues EBANDS = -1310.45389059
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.61520840 eV
energy without entropy = -64.62693863 energy(sigma->0) = -64.61911847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 881
total energy-change (2. order) :-0.8025279E-01 (-0.8003358E-01)
number of electron 76.0000096 magnetization
augmentation part 12.1104726 magnetization
Broyden mixing:
rms(total) = 0.20749E+01 rms(broyden)= 0.20708E+01
rms(prec ) = 0.26237E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7360.43074654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25002635
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01160791
eigenvalues EBANDS = -1310.53402106
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.69546119 eV
energy without entropy = -64.70706910 energy(sigma->0) = -64.69933049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.8820879E+00 (-0.1370693E+02)
number of electron 76.0000057 magnetization
augmentation part 10.9588417 magnetization
Broyden mixing:
rms(total) = 0.20405E+01 rms(broyden)= 0.20321E+01
rms(prec ) = 0.25800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5106
0.5106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7464.16741167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25193274
PAW double counting = 6495.78534205 -6510.82296128
entropy T*S EENTRO = 0.02353348
eigenvalues EBANDS = -1211.57429172
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.57754913 eV
energy without entropy = -65.60108261 energy(sigma->0) = -65.58539362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.6306607E+01 (-0.1404923E+01)
number of electron 76.0000054 magnetization
augmentation part 11.0718822 magnetization
Broyden mixing:
rms(total) = 0.11442E+01 rms(broyden)= 0.11433E+01
rms(prec ) = 0.14086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7924
0.7924 0.7924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7459.27349453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.93512126
PAW double counting = 6986.50609957 -7000.39552883
entropy T*S EENTRO = 0.01254945
eigenvalues EBANDS = -1210.98199652
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.27094232 eV
energy without entropy = -59.28349177 energy(sigma->0) = -59.27512547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1418026E+01 (-0.3736168E+01)
number of electron 76.0000088 magnetization
augmentation part 11.4155990 magnetization
Broyden mixing:
rms(total) = 0.12443E+01 rms(broyden)= 0.12339E+01
rms(prec ) = 0.17817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8424
1.5552 0.4860 0.4860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7458.27804719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95747339
PAW double counting = 7533.50515813 -7546.68836471
entropy T*S EENTRO = 0.01213913
eigenvalues EBANDS = -1214.12363454
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.68896851 eV
energy without entropy = -60.70110765 energy(sigma->0) = -60.69301489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1845094E+01 (-0.8921872E+00)
number of electron 76.0000062 magnetization
augmentation part 11.0802857 magnetization
Broyden mixing:
rms(total) = 0.69354E+00 rms(broyden)= 0.68177E+00
rms(prec ) = 0.87630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8912
1.8134 0.9094 0.4211 0.4211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7469.18171483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69846807
PAW double counting = 8284.81574396 -8297.68856822
entropy T*S EENTRO = 0.06196856
eigenvalues EBANDS = -1202.47607899
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84387417 eV
energy without entropy = -58.90584273 energy(sigma->0) = -58.86453036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1162883E+01 (-0.1999598E+01)
number of electron 76.0000087 magnetization
augmentation part 11.3416828 magnetization
Broyden mixing:
rms(total) = 0.11305E+01 rms(broyden)= 0.11228E+01
rms(prec ) = 0.16254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9236
2.0977 1.0282 0.5593 0.4663 0.4663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7469.15201889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66369522
PAW double counting = 8641.52319460 -8653.98117568
entropy T*S EENTRO = 0.01208757
eigenvalues EBANDS = -1203.99884756
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.00675747 eV
energy without entropy = -60.01884504 energy(sigma->0) = -60.01078666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1322434E+01 (-0.3521343E+00)
number of electron 76.0000070 magnetization
augmentation part 11.1626149 magnetization
Broyden mixing:
rms(total) = 0.18777E+00 rms(broyden)= 0.17426E+00
rms(prec ) = 0.22943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8874
2.1892 1.0031 0.7503 0.4824 0.4824 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7472.74485138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95791490
PAW double counting = 8864.41977733 -8876.64288473
entropy T*S EENTRO = 0.04207549
eigenvalues EBANDS = -1199.64266191
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.68432302 eV
energy without entropy = -58.72639851 energy(sigma->0) = -58.69834818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1425701E+00 (-0.7913132E-01)
number of electron 76.0000061 magnetization
augmentation part 11.0919325 magnetization
Broyden mixing:
rms(total) = 0.41564E+00 rms(broyden)= 0.41063E+00
rms(prec ) = 0.56354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9042
2.2711 1.1106 1.1106 0.5524 0.5524 0.3662 0.3662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.45651715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95143946
PAW double counting = 8900.40619007 -8912.58555619
entropy T*S EENTRO = 0.07080858
eigenvalues EBANDS = -1199.13956515
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.82689311 eV
energy without entropy = -58.89770169 energy(sigma->0) = -58.85049597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) : 0.5966024E-01 (-0.1322448E-01)
number of electron 76.0000066 magnetization
augmentation part 11.1158193 magnetization
Broyden mixing:
rms(total) = 0.23746E+00 rms(broyden)= 0.23733E+00
rms(prec ) = 0.32303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9120
2.1998 1.6337 1.0552 0.5839 0.5839 0.4031 0.4031 0.4333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.99501547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00027431
PAW double counting = 8899.62179880 -8911.77053337
entropy T*S EENTRO = 0.07098349
eigenvalues EBANDS = -1198.62104789
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.76723287 eV
energy without entropy = -58.83821636 energy(sigma->0) = -58.79089403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.1152211E-01 (-0.4188901E-01)
number of electron 76.0000074 magnetization
augmentation part 11.1859031 magnetization
Broyden mixing:
rms(total) = 0.23851E+00 rms(broyden)= 0.23450E+00
rms(prec ) = 0.35621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8709
2.2683 1.8056 1.0545 0.5631 0.5631 0.4110 0.4110 0.3807 0.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.89378138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98426940
PAW double counting = 8861.75391574 -8873.87476984
entropy T*S EENTRO = 0.06222283
eigenvalues EBANDS = -1198.73691901
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.77875498 eV
energy without entropy = -58.84097782 energy(sigma->0) = -58.79949593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.5538220E-03 (-0.5977662E-02)
number of electron 76.0000070 magnetization
augmentation part 11.1589603 magnetization
Broyden mixing:
rms(total) = 0.72988E-01 rms(broyden)= 0.72521E-01
rms(prec ) = 0.11492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9136
2.3274 2.3274 0.9841 0.6908 0.6908 0.5629 0.5629 0.3729 0.3729 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.93182262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98337645
PAW double counting = 8860.99014937 -8873.10163125
entropy T*S EENTRO = 0.06179976
eigenvalues EBANDS = -1198.70748779
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.77930880 eV
energy without entropy = -58.84110857 energy(sigma->0) = -58.79990873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 803
total energy-change (2. order) :-0.8147659E-02 (-0.1732546E-02)
number of electron 76.0000072 magnetization
augmentation part 11.1756656 magnetization
Broyden mixing:
rms(total) = 0.15694E+00 rms(broyden)= 0.15678E+00
rms(prec ) = 0.23771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9789
2.8484 2.1665 1.1582 0.9423 0.9423 0.5676 0.5676 0.5744 0.3790 0.3790
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.60248044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95775517
PAW double counting = 8826.43504054 -8838.50620228
entropy T*S EENTRO = 0.06255811
eigenvalues EBANDS = -1199.06043484
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78745646 eV
energy without entropy = -58.85001458 energy(sigma->0) = -58.80830917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.8651798E-02 (-0.5857355E-02)
number of electron 76.0000068 magnetization
augmentation part 11.1475562 magnetization
Broyden mixing:
rms(total) = 0.24272E-01 rms(broyden)= 0.19738E-01
rms(prec ) = 0.27766E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9560
2.4973 2.4973 1.2188 0.9533 0.8202 0.8202 0.5671 0.5671 0.5323 0.3808
0.3808 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.64607047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96747059
PAW double counting = 8820.08404111 -8832.14369792
entropy T*S EENTRO = 0.05977592
eigenvalues EBANDS = -1199.02663117
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.77880467 eV
energy without entropy = -58.83858059 energy(sigma->0) = -58.79872997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 913
total energy-change (2. order) :-0.1253708E-01 (-0.4266943E-02)
number of electron 76.0000071 magnetization
augmentation part 11.1713867 magnetization
Broyden mixing:
rms(total) = 0.13979E+00 rms(broyden)= 0.13940E+00
rms(prec ) = 0.20732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9511
2.7812 2.2785 1.4381 0.8531 0.8531 0.8667 0.7324 0.5649 0.5649 0.3797
0.3797 0.4375 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.57341223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95603564
PAW double counting = 8815.96526203 -8828.03289200
entropy T*S EENTRO = 0.06206902
eigenvalues EBANDS = -1199.09471148
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79134174 eV
energy without entropy = -58.85341076 energy(sigma->0) = -58.81203142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.7483514E-02 (-0.1550527E-02)
number of electron 76.0000070 magnetization
augmentation part 11.1564036 magnetization
Broyden mixing:
rms(total) = 0.51840E-01 rms(broyden)= 0.51529E-01
rms(prec ) = 0.71150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9839
2.8999 2.3830 1.5320 1.0741 1.0118 1.0118 0.5732 0.5732 0.6466 0.6466
0.3790 0.3790 0.4303 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.59662218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96357579
PAW double counting = 8818.33871046 -8830.40617947
entropy T*S EENTRO = 0.05769701
eigenvalues EBANDS = -1199.06734712
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78385823 eV
energy without entropy = -58.84155524 energy(sigma->0) = -58.80309057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.7660267E-02 (-0.4346797E-02)
number of electron 76.0000067 magnetization
augmentation part 11.1321721 magnetization
Broyden mixing:
rms(total) = 0.11226E+00 rms(broyden)= 0.11134E+00
rms(prec ) = 0.17047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9992
2.9541 2.5007 1.4416 1.4416 1.0306 1.0306 0.8053 0.6093 0.6093 0.5249
0.5249 0.5170 0.3818 0.3818 0.2346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.57781829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96067011
PAW double counting = 8818.13347350 -8830.20400090
entropy T*S EENTRO = 0.05438385
eigenvalues EBANDS = -1199.08453404
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79151850 eV
energy without entropy = -58.84590235 energy(sigma->0) = -58.80964645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.6236753E-02 (-0.1694370E-02)
number of electron 76.0000065 magnetization
augmentation part 11.1185432 magnetization
Broyden mixing:
rms(total) = 0.19784E+00 rms(broyden)= 0.19751E+00
rms(prec ) = 0.29673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
2.7755 2.7755 2.0806 1.8990 0.9971 0.9971 0.9520 0.7568 0.7568 0.5591
0.5591 0.6042 0.3806 0.3806 0.4673 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.62067316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96013286
PAW double counting = 8818.45305334 -8830.52484999
entropy T*S EENTRO = 0.05819363
eigenvalues EBANDS = -1199.04991921
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79775525 eV
energy without entropy = -58.85594888 energy(sigma->0) = -58.81715313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.1218840E-01 (-0.6600783E-03)
number of electron 76.0000066 magnetization
augmentation part 11.1266819 magnetization
Broyden mixing:
rms(total) = 0.14663E+00 rms(broyden)= 0.14660E+00
rms(prec ) = 0.21249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
3.0749 3.0749 2.3647 1.6666 1.0218 0.8001 0.8001 0.8999 0.8999 0.5606
0.5606 0.6257 0.6257 0.3807 0.3807 0.4868 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.71232073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96538627
PAW double counting = 8821.79979475 -8833.87522646
entropy T*S EENTRO = 0.06383110
eigenvalues EBANDS = -1198.95333905
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78556685 eV
energy without entropy = -58.84939794 energy(sigma->0) = -58.80684388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.1942014E-02 (-0.7792302E-03)
number of electron 76.0000067 magnetization
augmentation part 11.1365577 magnetization
Broyden mixing:
rms(total) = 0.83231E-01 rms(broyden)= 0.83020E-01
rms(prec ) = 0.11768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
3.9385 2.6204 2.6204 1.8832 1.0910 1.0910 1.0025 0.8943 0.8943 0.7168
0.7168 0.5598 0.5598 0.6324 0.3807 0.3807 0.4837 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.70807758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96419207
PAW double counting = 8822.83073193 -8834.90746215
entropy T*S EENTRO = 0.06347721
eigenvalues EBANDS = -1198.95279358
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78362483 eV
energy without entropy = -58.84710204 energy(sigma->0) = -58.80478390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 865
total energy-change (2. order) :-0.4301851E-02 (-0.1000184E-02)
number of electron 76.0000069 magnetization
augmentation part 11.1477876 magnetization
Broyden mixing:
rms(total) = 0.16155E-01 rms(broyden)= 0.14127E-01
rms(prec ) = 0.16530E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
4.5599 2.5266 2.5266 1.3927 1.3927 1.3926 1.0312 1.0312 0.7598 0.7598
0.8569 0.5593 0.5593 0.7344 0.7344 0.3807 0.3807 0.4833 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.66580578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95871040
PAW double counting = 8822.20673075 -8834.28406282
entropy T*S EENTRO = 0.06224449
eigenvalues EBANDS = -1198.99205100
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78792668 eV
energy without entropy = -58.85017118 energy(sigma->0) = -58.80867485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 798
total energy-change (2. order) :-0.4793248E-02 (-0.3248054E-04)
number of electron 76.0000069 magnetization
augmentation part 11.1490085 magnetization
Broyden mixing:
rms(total) = 0.49455E-02 rms(broyden)= 0.41940E-02
rms(prec ) = 0.52909E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2309
5.3097 2.5392 2.3552 1.5827 1.5827 1.2963 1.2963 1.1159 1.1159 0.8201
0.8201 0.7623 0.7623 0.5595 0.5595 0.6614 0.3807 0.3807 0.4832 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.62091987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95479771
PAW double counting = 8822.22443794 -8834.30140659
entropy T*S EENTRO = 0.06125526
eigenvalues EBANDS = -1199.03719165
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79271993 eV
energy without entropy = -58.85397519 energy(sigma->0) = -58.81313835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.8100414E-03 (-0.2449975E-04)
number of electron 76.0000069 magnetization
augmentation part 11.1502160 magnetization
Broyden mixing:
rms(total) = 0.89291E-02 rms(broyden)= 0.87640E-02
rms(prec ) = 0.11875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
5.7602 2.6794 1.9066 1.7977 1.4430 1.4430 1.3506 1.1272 1.1272 0.9595
0.8096 0.8096 0.5596 0.5596 0.7117 0.7117 0.6720 0.3807 0.3807 0.4830
0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.57378040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95297248
PAW double counting = 8821.75896261 -8833.83578392
entropy T*S EENTRO = 0.05995581
eigenvalues EBANDS = -1199.08216382
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79352997 eV
energy without entropy = -58.85348578 energy(sigma->0) = -58.81351524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.8866417E-04 (-0.1257049E-04)
number of electron 76.0000069 magnetization
augmentation part 11.1515484 magnetization
Broyden mixing:
rms(total) = 0.15897E-01 rms(broyden)= 0.15874E-01
rms(prec ) = 0.23497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
6.6280 2.9633 2.0651 2.0651 1.8802 1.4656 1.4656 1.0619 1.0619 0.9543
0.7970 0.7970 0.5595 0.5595 0.8085 0.8085 0.7304 0.7304 0.3807 0.3807
0.4831 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.57289636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95236137
PAW double counting = 8821.34052601 -8833.41703917
entropy T*S EENTRO = 0.06058669
eigenvalues EBANDS = -1199.08346446
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79361864 eV
energy without entropy = -58.85420533 energy(sigma->0) = -58.81381420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) : 0.3793982E-04 (-0.6670767E-04)
number of electron 76.0000069 magnetization
augmentation part 11.1485572 magnetization
Broyden mixing:
rms(total) = 0.38187E-02 rms(broyden)= 0.35205E-02
rms(prec ) = 0.54669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
7.2424 3.1526 2.4992 2.1547 1.5304 1.5304 1.2851 1.2851 1.3095 0.9495
0.9495 0.7933 0.7933 0.7732 0.7732 0.5595 0.5595 0.6635 0.6635 0.3807
0.3807 0.4831 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.57329901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95286778
PAW double counting = 8821.56524453 -8833.64159686
entropy T*S EENTRO = 0.06024329
eigenvalues EBANDS = -1199.08334770
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79358070 eV
energy without entropy = -58.85382398 energy(sigma->0) = -58.81366179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1410395E-03 (-0.7620979E-06)
number of electron 76.0000069 magnetization
augmentation part 11.1485523 magnetization
Broyden mixing:
rms(total) = 0.33238E-02 rms(broyden)= 0.33088E-02
rms(prec ) = 0.50348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
7.3972 3.4041 2.6029 2.2453 1.5511 1.5511 1.4277 1.4277 1.3139 1.0507
0.9100 0.9100 0.7779 0.7779 0.5595 0.5595 0.7492 0.7492 0.7043 0.7043
0.3807 0.3807 0.4831 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.58357185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95325638
PAW double counting = 8821.70990493 -8833.78640522
entropy T*S EENTRO = 0.06035195
eigenvalues EBANDS = -1199.07356520
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79372174 eV
energy without entropy = -58.85407369 energy(sigma->0) = -58.81383905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1133920E-04 (-0.3526681E-05)
number of electron 76.0000069 magnetization
augmentation part 11.1492193 magnetization
Broyden mixing:
rms(total) = 0.12441E-02 rms(broyden)= 0.12090E-02
rms(prec ) = 0.18528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4141
7.6663 3.9905 2.6718 2.3114 1.5466 1.5466 1.5864 1.5864 1.3440 1.3440
0.9396 0.9396 0.7770 0.7770 0.5595 0.5595 0.8453 0.7372 0.7372 0.7033
0.7033 0.3807 0.3807 0.4831 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.59011337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95339432
PAW double counting = 8821.60734513 -8833.68396427
entropy T*S EENTRO = 0.06057228
eigenvalues EBANDS = -1199.06727445
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79373308 eV
energy without entropy = -58.85430536 energy(sigma->0) = -58.81392384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 558
total energy-change (2. order) :-0.1132908E-04 (-0.1226996E-06)
number of electron 76.0000069 magnetization
augmentation part 11.1491353 magnetization
Broyden mixing:
rms(total) = 0.60898E-03 rms(broyden)= 0.60868E-03
rms(prec ) = 0.92289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
7.7599 3.9927 2.8792 2.6350 1.5645 1.5645 1.8507 1.3569 1.3569 1.2826
1.0255 1.0255 0.9180 0.9180 0.7753 0.7753 0.5595 0.5595 0.3807 0.3807
0.7243 0.7243 0.7073 0.7073 0.2345 0.4831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.58754118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95327771
PAW double counting = 8821.59843017 -8833.67493672
entropy T*S EENTRO = 0.06051440
eigenvalues EBANDS = -1199.06979607
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79374441 eV
energy without entropy = -58.85425881 energy(sigma->0) = -58.81391587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.3781422E-05 (-0.2336715E-06)
number of electron 76.0000069 magnetization
augmentation part 11.1491353 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1858.19380349
-Hartree energ DENC = -7473.58566193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95318005
PAW double counting = 8821.56802319 -8833.64444240
entropy T*S EENTRO = 0.06045993
eigenvalues EBANDS = -1199.07161430
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79374819 eV
energy without entropy = -58.85420812 energy(sigma->0) = -58.81390150
--------------------------------------------------------------------------------------------------------
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 -96.5636 2 -95.9870 3 -76.9697 4 -86.4801 5 -86.4495
6 -86.4306 7 -85.4133 8 -85.1951 9 -87.9319 10 -85.3115
11 -86.6403 12 -84.2059
E-fermi : -7.3397 XC(G=0): -2.1916 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6097 2.00000
2 -31.0848 2.00000
3 -30.6115 2.00000
4 -30.4362 2.00000
5 -30.4167 2.00000
6 -29.8332 2.00000
7 -29.2768 2.00000
8 -29.1826 2.00000
9 -26.6425 2.00000
10 -21.0270 2.00000
11 -15.1137 2.00000
12 -14.6313 2.00000
13 -13.6900 2.00000
14 -13.3778 2.00000
15 -12.9678 2.00000
16 -12.6589 2.00000
17 -12.5724 2.00000
18 -12.4861 2.00000
19 -12.0435 2.00000
20 -11.5441 2.00000
21 -11.4531 2.00000
22 -11.3161 2.00000
23 -11.2802 2.00000
24 -11.2461 2.00000
25 -10.7717 2.00000
26 -10.7296 2.00000
27 -10.6167 2.00000
28 -10.3064 2.00000
29 -10.2840 2.00000
30 -10.2097 2.00000
31 -9.9879 2.00000
32 -9.5007 2.00000
33 -9.2690 2.00000
34 -9.1182 2.00000
35 -8.6154 2.00000
36 -7.5703 2.06918
37 -7.5281 2.03606
38 -7.4799 1.92047
39 -7.1525 -0.03436
40 -1.7972 0.00000
41 -1.0886 0.00000
42 0.2536 0.00000
43 0.8119 0.00000
44 1.0089 0.00000
45 1.3084 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6109 2.00000
2 -31.0862 2.00000
3 -30.6129 2.00000
4 -30.4372 2.00000
5 -30.4183 2.00000
6 -29.8342 2.00000
7 -29.2782 2.00000
8 -29.1840 2.00000
9 -26.6440 2.00000
10 -21.0273 2.00000
11 -15.1146 2.00000
12 -14.6320 2.00000
13 -13.6907 2.00000
14 -13.3789 2.00000
15 -12.9691 2.00000
16 -12.6599 2.00000
17 -12.5735 2.00000
18 -12.4871 2.00000
19 -12.0448 2.00000
20 -11.5454 2.00000
21 -11.4542 2.00000
22 -11.3175 2.00000
23 -11.2815 2.00000
24 -11.2472 2.00000
25 -10.7733 2.00000
26 -10.7307 2.00000
27 -10.6179 2.00000
28 -10.3077 2.00000
29 -10.2854 2.00000
30 -10.2111 2.00000
31 -9.9896 2.00000
32 -9.5024 2.00000
33 -9.2703 2.00000
34 -9.1198 2.00000
35 -8.6168 2.00000
36 -7.5721 2.06959
37 -7.5300 2.03873
38 -7.4819 1.92732
39 -7.1540 -0.03199
40 -1.8104 0.00000
41 -1.0554 0.00000
42 0.2606 0.00000
43 0.7949 0.00000
44 1.0673 0.00000
45 1.1128 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.6110 2.00000
2 -31.0860 2.00000
3 -30.6128 2.00000
4 -30.4376 2.00000
5 -30.4181 2.00000
6 -29.8343 2.00000
7 -29.2782 2.00000
8 -29.1843 2.00000
9 -26.6438 2.00000
10 -21.0272 2.00000
11 -15.1149 2.00000
12 -14.6320 2.00000
13 -13.6903 2.00000
14 -13.3789 2.00000
15 -12.9681 2.00000
16 -12.6608 2.00000
17 -12.5747 2.00000
18 -12.4868 2.00000
19 -12.0449 2.00000
20 -11.5456 2.00000
21 -11.4495 2.00000
22 -11.3180 2.00000
23 -11.2841 2.00000
24 -11.2457 2.00000
25 -10.7732 2.00000
26 -10.7313 2.00000
27 -10.6194 2.00000
28 -10.3073 2.00000
29 -10.2848 2.00000
30 -10.2115 2.00000
31 -9.9908 2.00000
32 -9.5023 2.00000
33 -9.2701 2.00000
34 -9.1194 2.00000
35 -8.6175 2.00000
36 -7.5717 2.06950
37 -7.5300 2.03864
38 -7.4816 1.92612
39 -7.1547 -0.03095
40 -1.7988 0.00000
41 -0.9510 0.00000
42 -0.1372 0.00000
43 0.9462 0.00000
44 1.1141 0.00000
45 1.3279 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.6109 2.00000
2 -31.0859 2.00000
3 -30.6131 2.00000
4 -30.4375 2.00000
5 -30.4184 2.00000
6 -29.8345 2.00000
7 -29.2778 2.00000
8 -29.1842 2.00000
9 -26.6439 2.00000
10 -21.0272 2.00000
11 -15.1145 2.00000
12 -14.6321 2.00000
13 -13.6906 2.00000
14 -13.3789 2.00000
15 -12.9693 2.00000
16 -12.6601 2.00000
17 -12.5737 2.00000
18 -12.4871 2.00000
19 -12.0452 2.00000
20 -11.5451 2.00000
21 -11.4543 2.00000
22 -11.3173 2.00000
23 -11.2808 2.00000
24 -11.2471 2.00000
25 -10.7732 2.00000
26 -10.7310 2.00000
27 -10.6178 2.00000
28 -10.3078 2.00000
29 -10.2858 2.00000
30 -10.2116 2.00000
31 -9.9895 2.00000
32 -9.5023 2.00000
33 -9.2706 2.00000
34 -9.1194 2.00000
35 -8.6166 2.00000
36 -7.5720 2.06958
37 -7.5299 2.03847
38 -7.4820 1.92758
39 -7.1538 -0.03240
40 -1.8001 0.00000
41 -1.0545 0.00000
42 0.2673 0.00000
43 0.5685 0.00000
44 1.0687 0.00000
45 1.4122 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.6109 2.00000
2 -31.0858 2.00000
3 -30.6128 2.00000
4 -30.4373 2.00000
5 -30.4184 2.00000
6 -29.8343 2.00000
7 -29.2779 2.00000
8 -29.1842 2.00000
9 -26.6438 2.00000
10 -21.0272 2.00000
11 -15.1148 2.00000
12 -14.6321 2.00000
13 -13.6904 2.00000
14 -13.3786 2.00000
15 -12.9682 2.00000
16 -12.6607 2.00000
17 -12.5746 2.00000
18 -12.4868 2.00000
19 -12.0448 2.00000
20 -11.5459 2.00000
21 -11.4496 2.00000
22 -11.3177 2.00000
23 -11.2837 2.00000
24 -11.2457 2.00000
25 -10.7734 2.00000
26 -10.7310 2.00000
27 -10.6191 2.00000
28 -10.3076 2.00000
29 -10.2847 2.00000
30 -10.2117 2.00000
31 -9.9905 2.00000
32 -9.5023 2.00000
33 -9.2695 2.00000
34 -9.1195 2.00000
35 -8.6174 2.00000
36 -7.5714 2.06944
37 -7.5299 2.03852
38 -7.4811 1.92470
39 -7.1552 -0.03021
40 -1.8080 0.00000
41 -0.9226 0.00000
42 -0.0913 0.00000
43 0.9803 0.00000
44 1.1523 0.00000
45 1.2046 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.6109 2.00000
2 -31.0861 2.00000
3 -30.6128 2.00000
4 -30.4374 2.00000
5 -30.4181 2.00000
6 -29.8345 2.00000
7 -29.2778 2.00000
8 -29.1841 2.00000
9 -26.6438 2.00000
10 -21.0272 2.00000
11 -15.1150 2.00000
12 -14.6320 2.00000
13 -13.6903 2.00000
14 -13.3786 2.00000
15 -12.9685 2.00000
16 -12.6605 2.00000
17 -12.5747 2.00000
18 -12.4865 2.00000
19 -12.0448 2.00000
20 -11.5457 2.00000
21 -11.4496 2.00000
22 -11.3180 2.00000
23 -11.2839 2.00000
24 -11.2458 2.00000
25 -10.7732 2.00000
26 -10.7311 2.00000
27 -10.6195 2.00000
28 -10.3074 2.00000
29 -10.2848 2.00000
30 -10.2115 2.00000
31 -9.9904 2.00000
32 -9.5025 2.00000
33 -9.2700 2.00000
34 -9.1194 2.00000
35 -8.6176 2.00000
36 -7.5714 2.06944
37 -7.5298 2.03842
38 -7.4811 1.92457
39 -7.1542 -0.03173
40 -1.7984 0.00000
41 -0.9210 0.00000
42 -0.0894 0.00000
43 0.7321 0.00000
44 1.0990 0.00000
45 1.2082 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.6109 2.00000
2 -31.0860 2.00000
3 -30.6129 2.00000
4 -30.4374 2.00000
5 -30.4182 2.00000
6 -29.8345 2.00000
7 -29.2779 2.00000
8 -29.1838 2.00000
9 -26.6438 2.00000
10 -21.0272 2.00000
11 -15.1145 2.00000
12 -14.6320 2.00000
13 -13.6905 2.00000
14 -13.3790 2.00000
15 -12.9692 2.00000
16 -12.6599 2.00000
17 -12.5732 2.00000
18 -12.4866 2.00000
19 -12.0451 2.00000
20 -11.5450 2.00000
21 -11.4541 2.00000
22 -11.3173 2.00000
23 -11.2813 2.00000
24 -11.2474 2.00000
25 -10.7733 2.00000
26 -10.7310 2.00000
27 -10.6178 2.00000
28 -10.3078 2.00000
29 -10.2853 2.00000
30 -10.2114 2.00000
31 -9.9894 2.00000
32 -9.5021 2.00000
33 -9.2704 2.00000
34 -9.1196 2.00000
35 -8.6173 2.00000
36 -7.5719 2.06954
37 -7.5297 2.03831
38 -7.4815 1.92606
39 -7.1543 -0.03162
40 -1.8092 0.00000
41 -1.0246 0.00000
42 0.2786 0.00000
43 0.6746 0.00000
44 1.0182 0.00000
45 1.3192 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.6100 2.00000
2 -31.0851 2.00000
3 -30.6119 2.00000
4 -30.4363 2.00000
5 -30.4172 2.00000
6 -29.8334 2.00000
7 -29.2769 2.00000
8 -29.1831 2.00000
9 -26.6424 2.00000
10 -21.0269 2.00000
11 -15.1145 2.00000
12 -14.6315 2.00000
13 -13.6896 2.00000
14 -13.3780 2.00000
15 -12.9676 2.00000
16 -12.6597 2.00000
17 -12.5736 2.00000
18 -12.4857 2.00000
19 -12.0441 2.00000
20 -11.5448 2.00000
21 -11.4487 2.00000
22 -11.3169 2.00000
23 -11.2831 2.00000
24 -11.2447 2.00000
25 -10.7722 2.00000
26 -10.7300 2.00000
27 -10.6181 2.00000
28 -10.3066 2.00000
29 -10.2832 2.00000
30 -10.2106 2.00000
31 -9.9894 2.00000
32 -9.5014 2.00000
33 -9.2689 2.00000
34 -9.1180 2.00000
35 -8.6165 2.00000
36 -7.5698 2.06905
37 -7.5284 2.03641
38 -7.4801 1.92116
39 -7.1530 -0.03359
40 -1.8049 0.00000
41 -0.8951 0.00000
42 -0.0510 0.00000
43 0.8194 0.00000
44 1.1839 0.00000
45 1.2208 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
19.946 27.838 0.003 -0.000 -0.000 0.006 -0.001 -0.001
27.838 38.858 0.004 -0.000 -0.001 0.008 -0.001 -0.001
0.003 0.004 4.391 -0.000 0.001 8.195 -0.001 0.002
-0.000 -0.000 -0.000 4.394 0.000 -0.001 8.201 0.000
-0.000 -0.001 0.001 0.000 4.395 0.002 0.000 8.201
0.006 0.008 8.195 -0.001 0.002 15.303 -0.001 0.004
-0.001 -0.001 -0.001 8.201 0.000 -0.001 15.313 0.000
-0.001 -0.001 0.002 0.000 8.201 0.004 0.000 15.314
total augmentation occupancy for first ion, spin component: 1
12.765 -6.907 1.231 0.159 -0.341 -0.526 -0.066 0.149
-6.907 3.967 -0.847 -0.107 0.246 0.344 0.041 -0.100
1.231 -0.847 5.043 -0.253 0.790 -1.599 0.107 -0.339
0.159 -0.107 -0.253 6.375 0.056 0.107 -2.189 -0.024
-0.341 0.246 0.790 0.056 6.195 -0.339 -0.024 -2.112
-0.526 0.344 -1.599 0.107 -0.339 0.535 -0.044 0.142
-0.066 0.041 0.107 -2.189 -0.024 -0.044 0.787 0.010
0.149 -0.100 -0.339 -0.024 -2.112 0.142 0.010 0.754
------------------------ 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 725.28149 2568.26883 -1435.36146 -192.02604 64.66371 -285.41561
Hartree 2444.86114 4384.13255 644.60689 -176.37064 70.45712 -210.26595
E(xc) -407.06016 -407.63847 -408.20666 0.22693 0.03590 -0.41545
Local -4224.15376 -8070.11544 -305.74510 367.00576 -144.96185 497.79884
n-local -301.61985 -311.35175 -304.94934 -3.38700 -1.85831 3.03700
augment 146.04862 155.16488 151.48602 1.35886 2.08931 -1.57696
Kinetic 1587.47414 1648.91053 1627.41061 2.44777 9.86999 -3.71252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.0897367 -12.5502272 -10.6804082 -0.7443550 0.2958669 -0.5506578
in kB -14.5633702 -20.1076895 -17.1119079 -1.1925888 0.4740313 -0.8822515
external PRESSURE = -17.2609892 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.396E+02 -.494E+02 -.717E+01 -.395E+02 0.493E+02 0.733E+01 -.483E+00 -.141E+00 -.685E-01 -.203E-02 0.452E-02 0.265E-03
0.456E+02 0.200E+02 -.609E+01 -.500E+02 -.267E+02 0.784E+01 0.505E+01 0.709E+01 -.171E+01 0.194E-02 -.513E-02 -.675E-03
0.822E+02 -.112E+02 -.539E+02 -.993E+02 -.556E+01 0.624E+02 0.171E+02 0.166E+02 -.861E+01 0.213E-03 -.389E-02 -.560E-03
0.229E+02 -.218E+03 0.340E+03 -.173E+02 0.244E+03 -.385E+03 -.575E+01 -.253E+02 0.445E+02 -.573E-03 0.538E-02 -.237E-02
-.147E+03 -.222E+03 -.309E+03 0.174E+03 0.248E+03 0.344E+03 -.273E+02 -.254E+02 -.357E+02 0.695E-03 0.592E-02 0.230E-02
0.386E+03 -.957E+02 -.108E+03 -.435E+03 0.883E+02 0.122E+03 0.493E+02 0.762E+01 -.138E+02 -.430E-02 0.237E-02 0.897E-03
0.358E+03 0.120E+02 -.241E+03 -.394E+03 0.585E+01 0.266E+03 0.347E+02 -.179E+02 -.248E+02 -.382E-02 -.528E-02 0.120E-02
-.310E+02 0.291E+03 -.325E+03 0.491E+02 -.325E+03 0.357E+03 -.184E+02 0.345E+02 -.315E+02 0.664E-02 -.217E-02 -.280E-02
-.461E+03 -.164E+03 0.758E+02 0.509E+03 0.172E+03 -.872E+02 -.479E+02 -.801E+01 0.115E+02 0.148E-01 -.116E-02 -.382E-02
0.275E+03 0.196E+03 0.330E+03 -.299E+03 -.216E+03 -.367E+03 0.240E+02 0.201E+02 0.371E+02 0.160E-02 -.283E-02 -.699E-03
-.176E+03 0.497E+02 0.351E+03 0.203E+03 -.443E+02 -.375E+03 -.265E+02 -.569E+01 0.235E+02 0.135E-01 -.144E-01 0.391E-02
-.393E+03 0.185E+03 -.438E+02 0.399E+03 -.189E+03 0.466E+02 -.613E+01 0.398E+01 -.309E+01 0.931E-03 -.207E-02 -.765E-03
-----------------------------------------------------------------------------------------------
0.235E+01 -.743E+01 0.265E+01 0.114E-12 -.114E-12 0.142E-13 -.238E+01 0.745E+01 -.265E+01 0.296E-01 -.187E-01 -.312E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.03682 7.58412 5.38872 -0.319445 -0.212835 0.084262
3.16151 3.91267 5.16205 0.637976 0.322367 0.037538
3.77357 5.93443 5.26000 0.024214 -0.195391 -0.038952
3.20369 8.34352 4.01506 -0.137689 -0.095852 -0.031341
3.86723 8.34879 6.49096 -0.099709 -0.031003 0.102976
1.52451 7.37262 5.80222 0.261775 0.239354 -0.130870
1.98004 4.60437 5.99989 -0.483852 0.003181 0.115895
3.70655 2.82810 6.18083 -0.301473 0.086225 0.175301
5.07666 6.28264 4.94442 0.220739 0.041561 0.109878
2.36068 3.27429 3.93949 -0.239256 0.095087 0.004176
4.58298 4.06327 4.21979 0.222697 -0.309426 -0.148240
5.96979 3.17869 5.06928 0.214023 0.056733 -0.280623
-----------------------------------------------------------------------------------
total drift: -0.002506 0.001143 -0.003840
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.7937481879 eV
energy without entropy= -58.8542081159 energy(sigma->0) = -58.81390150
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.629 0.943 0.496 2.067
2 0.594 0.894 0.503 1.990
3 1.048 1.892 0.025 2.965
4 1.477 3.744 0.006 5.227
5 1.477 3.744 0.006 5.227
6 1.477 3.741 0.006 5.224
7 1.476 3.751 0.006 5.233
8 1.475 3.751 0.006 5.233
9 1.497 3.631 0.013 5.141
10 1.475 3.750 0.006 5.230
11 1.494 3.654 0.006 5.154
12 1.503 3.540 0.001 5.044
--------------------------------------------------
tot 15.62 37.03 1.08 53.74
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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): 203.756
User time (sec): 202.633
System time (sec): 1.124
Elapsed time (sec): 203.920
Maximum memory used (kb): 920496.
Average memory used (kb): N/A
Minor page faults: 190797
Major page faults: 0
Voluntary context switches: 2997