./iterations/neb0_image04_iter68_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 02:48:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.301 0.755 0.540- 6 1.57 5 1.58 4 1.58 3 1.83
2 0.318 0.395 0.513- 8 1.59 10 1.60 7 1.64 11 1.69 3 2.08
3 0.383 0.592 0.528- 9 1.38 1 1.83 2 2.08
4 0.316 0.827 0.400- 1 1.58
5 0.380 0.833 0.652- 1 1.58
6 0.149 0.744 0.577- 1 1.57
7 0.197 0.471 0.595- 2 1.64
8 0.365 0.290 0.623- 2 1.59
9 0.514 0.628 0.505- 3 1.38
10 0.227 0.330 0.399- 2 1.60
11 0.454 0.400 0.413- 2 1.69
12 0.618 0.307 0.501-
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)
0.301418430 0.755360250 0.539732730
0.318191800 0.394970360 0.513490730
0.383355340 0.591897680 0.528103060
0.315561030 0.827368670 0.400245330
0.380037770 0.832848840 0.652115190
0.149441250 0.744297000 0.577082340
0.197386850 0.471371920 0.594513440
0.365396430 0.289566030 0.622857860
0.514446960 0.628318590 0.505430000
0.226644250 0.329751550 0.399160740
0.454074510 0.399857830 0.413328420
0.618449120 0.307143100 0.501210910
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)
0.30141843 0.75536025 0.53973273
0.31819180 0.39497036 0.51349073
0.38335534 0.59189768 0.52810306
0.31556103 0.82736867 0.40024533
0.38003777 0.83284884 0.65211519
0.14944125 0.74429700 0.57708234
0.19738685 0.47137192 0.59451344
0.36539643 0.28956603 0.62285786
0.51444696 0.62831859 0.50543000
0.22664425 0.32975155 0.39916074
0.45407451 0.39985783 0.41332842
0.61844912 0.30714310 0.50121091
position of ions in cartesian coordinates (Angst):
3.01418430 7.55360250 5.39732730
3.18191800 3.94970360 5.13490730
3.83355340 5.91897680 5.28103060
3.15561030 8.27368670 4.00245330
3.80037770 8.32848840 6.52115190
1.49441250 7.44297000 5.77082340
1.97386850 4.71371920 5.94513440
3.65396430 2.89566030 6.22857860
5.14446960 6.28318590 5.05430000
2.26644250 3.29751550 3.99160740
4.54074510 3.99857830 4.13328420
6.18449120 3.07143100 5.01210910
--------------------------------------------------------------------------------------------------------
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 2281
Maximum index for augmentation-charges 4060 (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) : 0.7948543E+03 (-0.2587522E+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 = 1730.14488669
-Hartree energ DENC = -7234.10049173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01471802
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00165666
eigenvalues EBANDS = -449.01698061
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.85434437 eV
energy without entropy = 794.85600103 energy(sigma->0) = 794.85489659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6918160E+03 (-0.6724001E+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 = 1730.14488669
-Hartree energ DENC = -7234.10049173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01471802
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01150622
eigenvalues EBANDS = -1140.84618118
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.03830668 eV
energy without entropy = 103.02680046 energy(sigma->0) = 103.03447127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.1640620E+03 (-0.1635172E+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 = 1730.14488669
-Hartree energ DENC = -7234.10049173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01471802
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00145927
eigenvalues EBANDS = -1304.89817552
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.02373461 eV
energy without entropy = -61.02519388 energy(sigma->0) = -61.02422104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4591165E+01 (-0.4578588E+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 = 1730.14488669
-Hartree energ DENC = -7234.10049173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01471802
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162813
eigenvalues EBANDS = -1309.49950985
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.61490008 eV
energy without entropy = -65.62652821 energy(sigma->0) = -65.61877612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.6986731E-01 (-0.6976875E-01)
number of electron 76.0000013 magnetization
augmentation part 12.0983078 magnetization
Broyden mixing:
rms(total) = 0.20617E+01 rms(broyden)= 0.20577E+01
rms(prec ) = 0.26200E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7234.10049173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01471802
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01160723
eigenvalues EBANDS = -1309.56935626
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.68476739 eV
energy without entropy = -65.69637462 energy(sigma->0) = -65.68863647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.1783984E+00 (-0.1278415E+02)
number of electron 75.9999960 magnetization
augmentation part 10.9719674 magnetization
Broyden mixing:
rms(total) = 0.21474E+01 rms(broyden)= 0.21379E+01
rms(prec ) = 0.27292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4818
0.4818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7334.03782332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97801727
PAW double counting = 6481.74216845 -6496.73575265
entropy T*S EENTRO = 0.05040365
eigenvalues EBANDS = -1213.38077287
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.50636898 eV
energy without entropy = -65.55677263 energy(sigma->0) = -65.52317019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.6459427E+01 (-0.1704695E+01)
number of electron 75.9999994 magnetization
augmentation part 11.1946579 magnetization
Broyden mixing:
rms(total) = 0.83373E+00 rms(broyden)= 0.82643E+00
rms(prec ) = 0.98380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7798
1.1246 0.4351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7330.72955539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.66684524
PAW double counting = 6942.49232253 -6956.44319288
entropy T*S EENTRO = 0.03949147
eigenvalues EBANDS = -1210.95024312
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.04694167 eV
energy without entropy = -59.08643314 energy(sigma->0) = -59.06010549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) :-0.5682164E+00 (-0.1154378E+01)
number of electron 75.9999983 magnetization
augmentation part 11.0807576 magnetization
Broyden mixing:
rms(total) = 0.11979E+01 rms(broyden)= 0.11937E+01
rms(prec ) = 0.17085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7159
1.1783 0.6844 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7334.27702295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01071842
PAW double counting = 7748.40986747 -7761.55549263
entropy T*S EENTRO = -0.14663896
eigenvalues EBANDS = -1208.93397994
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.61515811 eV
energy without entropy = -59.46851916 energy(sigma->0) = -59.56627846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1717237E+00 (-0.1325632E+01)
number of electron 76.0000010 magnetization
augmentation part 11.3066738 magnetization
Broyden mixing:
rms(total) = 0.95236E+00 rms(broyden)= 0.94610E+00
rms(prec ) = 0.14256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7822
1.6950 0.5956 0.5956 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7337.76566247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09794880
PAW double counting = 8019.41072965 -8032.26996439
entropy T*S EENTRO = 0.01241266
eigenvalues EBANDS = -1206.14973654
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.78688182 eV
energy without entropy = -59.79929447 energy(sigma->0) = -59.79101937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.6453629E+00 (-0.8867163E+00)
number of electron 75.9999976 magnetization
augmentation part 11.0291415 magnetization
Broyden mixing:
rms(total) = 0.91525E+00 rms(broyden)= 0.90181E+00
rms(prec ) = 0.11973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7780
1.8830 0.9805 0.3917 0.3917 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7342.65601867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48970000
PAW double counting = 8423.31532430 -8435.94785074
entropy T*S EENTRO = 0.06928043
eigenvalues EBANDS = -1201.28934476
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.14151896 eV
energy without entropy = -59.21079939 energy(sigma->0) = -59.16461244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.4036727E+00 (-0.1530336E+01)
number of electron 76.0000008 magnetization
augmentation part 11.3006075 magnetization
Broyden mixing:
rms(total) = 0.90316E+00 rms(broyden)= 0.89281E+00
rms(prec ) = 0.13597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8577
2.2444 1.0003 0.8185 0.4314 0.4314 0.2201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7342.70219358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49557014
PAW double counting = 8642.26343024 -8654.55559325
entropy T*S EENTRO = 0.01513599
eigenvalues EBANDS = -1201.93893172
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54519171 eV
energy without entropy = -59.56032770 energy(sigma->0) = -59.55023704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) : 0.6074219E+00 (-0.8554391E-01)
number of electron 76.0000000 magnetization
augmentation part 11.2189232 magnetization
Broyden mixing:
rms(total) = 0.54452E+00 rms(broyden)= 0.54422E+00
rms(prec ) = 0.84330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8123
2.2510 1.0812 0.6903 0.6903 0.2253 0.3739 0.3739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7345.52825972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69721122
PAW double counting = 8819.70384820 -8831.87688871
entropy T*S EENTRO = 0.06233911
eigenvalues EBANDS = -1198.87341040
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93776982 eV
energy without entropy = -59.00010893 energy(sigma->0) = -58.95854953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.7659199E-01 (-0.7058406E-01)
number of electron 75.9999987 magnetization
augmentation part 11.1252824 magnetization
Broyden mixing:
rms(total) = 0.20467E+00 rms(broyden)= 0.19609E+00
rms(prec ) = 0.24343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8244
2.1832 1.2071 0.9214 0.6440 0.6440 0.3853 0.3853 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7345.20711386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69595591
PAW double counting = 8821.69460463 -8833.82713395
entropy T*S EENTRO = 0.00494271
eigenvalues EBANDS = -1199.09982376
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86117783 eV
energy without entropy = -58.86612054 energy(sigma->0) = -58.86282540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 961
total energy-change (2. order) :-0.1701533E+00 (-0.1516679E+00)
number of electron 76.0000004 magnetization
augmentation part 11.2496347 magnetization
Broyden mixing:
rms(total) = 0.71013E+00 rms(broyden)= 0.70752E+00
rms(prec ) = 0.10892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8786
1.9539 1.9539 0.8795 0.8795 0.6469 0.6469 0.3602 0.3602 0.2260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7345.13413163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64728174
PAW double counting = 8784.83376576 -8796.94918511
entropy T*S EENTRO = 0.07614362
eigenvalues EBANDS = -1199.38259599
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.03133113 eV
energy without entropy = -59.10747476 energy(sigma->0) = -59.05671234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) : 0.1819718E+00 (-0.5665914E-01)
number of electron 75.9999992 magnetization
augmentation part 11.1581967 magnetization
Broyden mixing:
rms(total) = 0.12102E+00 rms(broyden)= 0.11532E+00
rms(prec ) = 0.13712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8594
2.1089 2.1089 0.8983 0.8246 0.8246 0.2262 0.4456 0.4456 0.3557 0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7344.71593560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67894821
PAW double counting = 8767.89299004 -8779.97657904
entropy T*S EENTRO = -0.02972509
eigenvalues EBANDS = -1199.57644834
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84935935 eV
energy without entropy = -58.81963426 energy(sigma->0) = -58.83945099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5461080E-01 (-0.1010130E-01)
number of electron 75.9999998 magnetization
augmentation part 11.1993015 magnetization
Broyden mixing:
rms(total) = 0.34484E+00 rms(broyden)= 0.34455E+00
rms(prec ) = 0.52438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8930
2.3885 2.0928 1.0773 0.9425 0.9425 0.5405 0.5405 0.3699 0.3699 0.2264
0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7344.83104086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65513215
PAW double counting = 8762.92671472 -8774.98836398
entropy T*S EENTRO = 0.01642571
eigenvalues EBANDS = -1199.56022837
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90397015 eV
energy without entropy = -58.92039587 energy(sigma->0) = -58.90944539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1735260E-01 (-0.7808443E-03)
number of electron 75.9999996 magnetization
augmentation part 11.1877830 magnetization
Broyden mixing:
rms(total) = 0.27064E+00 rms(broyden)= 0.27062E+00
rms(prec ) = 0.40652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8926
2.6008 1.8269 1.1617 1.0193 1.0193 0.6196 0.6196 0.2263 0.3604 0.3604
0.4636 0.4329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7344.85893108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66989884
PAW double counting = 8763.07834808 -8775.12121527
entropy T*S EENTRO = 0.00319771
eigenvalues EBANDS = -1199.53530630
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88661755 eV
energy without entropy = -58.88981526 energy(sigma->0) = -58.88768346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.5862065E-02 (-0.7973412E-02)
number of electron 75.9999992 magnetization
augmentation part 11.1523450 magnetization
Broyden mixing:
rms(total) = 0.52333E-01 rms(broyden)= 0.48653E-01
rms(prec ) = 0.56525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8962
2.5372 1.5680 1.3845 1.3845 0.9877 0.6964 0.6964 0.5190 0.5190 0.2263
0.3615 0.3615 0.4084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7344.84111210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67235901
PAW double counting = 8768.73337487 -8780.76898276
entropy T*S EENTRO = -0.02531727
eigenvalues EBANDS = -1199.52846771
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88075549 eV
energy without entropy = -58.85543822 energy(sigma->0) = -58.87231640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.1995368E-01 (-0.1153225E-02)
number of electron 75.9999993 magnetization
augmentation part 11.1633315 magnetization
Broyden mixing:
rms(total) = 0.10849E+00 rms(broyden)= 0.10814E+00
rms(prec ) = 0.16853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9370
2.6716 1.8622 1.8622 1.2995 0.8627 0.8627 0.6308 0.6308 0.2263 0.5657
0.3615 0.3615 0.4607 0.4607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7344.93942051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66071509
PAW double counting = 8772.92103961 -8784.95804481
entropy T*S EENTRO = -0.00317743
eigenvalues EBANDS = -1199.45921160
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90070917 eV
energy without entropy = -58.89753174 energy(sigma->0) = -58.89965002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.2011652E-02 (-0.2670078E-02)
number of electron 75.9999990 magnetization
augmentation part 11.1435012 magnetization
Broyden mixing:
rms(total) = 0.44923E-01 rms(broyden)= 0.43726E-01
rms(prec ) = 0.64977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9688
2.7909 2.2883 1.5674 1.5674 1.0091 1.0091 0.6556 0.6556 0.5918 0.5918
0.2263 0.3610 0.3610 0.4281 0.4281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7344.82998332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65877317
PAW double counting = 8771.08966700 -8783.12493238
entropy T*S EENTRO = -0.02123229
eigenvalues EBANDS = -1199.55240348
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90272082 eV
energy without entropy = -58.88148853 energy(sigma->0) = -58.89564339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.3964658E-02 (-0.1008363E-03)
number of electron 75.9999990 magnetization
augmentation part 11.1430413 magnetization
Broyden mixing:
rms(total) = 0.57280E-01 rms(broyden)= 0.57170E-01
rms(prec ) = 0.87591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
2.7387 2.6224 1.6980 1.6980 1.1879 0.8544 0.8544 0.6020 0.6020 0.2263
0.6668 0.3609 0.3609 0.4934 0.4720 0.4720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7344.72974176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65173835
PAW double counting = 8767.31436826 -8779.35363774
entropy T*S EENTRO = -0.02665203
eigenvalues EBANDS = -1199.64015103
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90668548 eV
energy without entropy = -58.88003345 energy(sigma->0) = -58.89780147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.9716294E-04 (-0.5829373E-03)
number of electron 75.9999991 magnetization
augmentation part 11.1517031 magnetization
Broyden mixing:
rms(total) = 0.22880E-01 rms(broyden)= 0.22391E-01
rms(prec ) = 0.33792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1011
4.4190 2.5805 2.0876 1.3699 1.3699 0.9890 0.9890 0.6108 0.6108 0.6691
0.6691 0.2263 0.3609 0.3609 0.4722 0.4722 0.4611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7344.78150069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65205843
PAW double counting = 8770.88639235 -8782.93221184
entropy T*S EENTRO = -0.01450087
eigenvalues EBANDS = -1199.59441049
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90678264 eV
energy without entropy = -58.89228177 energy(sigma->0) = -58.90194902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.9828227E-03 (-0.6195120E-04)
number of electron 75.9999991 magnetization
augmentation part 11.1488451 magnetization
Broyden mixing:
rms(total) = 0.41871E-02 rms(broyden)= 0.41310E-02
rms(prec ) = 0.50387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
5.0986 2.5816 1.8824 1.8824 1.1047 1.1047 0.9443 0.9443 0.6106 0.6106
0.6409 0.6409 0.2263 0.3609 0.3609 0.4695 0.4695 0.4591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7344.76463814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65176423
PAW double counting = 8772.04132224 -8784.08941765
entropy T*S EENTRO = -0.01774181
eigenvalues EBANDS = -1199.60644481
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90776546 eV
energy without entropy = -58.89002365 energy(sigma->0) = -58.90185153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2486496E-03 (-0.1037649E-04)
number of electron 75.9999991 magnetization
augmentation part 11.1479231 magnetization
Broyden mixing:
rms(total) = 0.99965E-02 rms(broyden)= 0.99551E-02
rms(prec ) = 0.15442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
5.5963 2.6012 2.0579 2.0579 1.2748 1.2748 0.9143 0.9143 0.7057 0.7057
0.6070 0.6070 0.2263 0.3609 0.3609 0.4916 0.4916 0.4630 0.4630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7344.74934300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65075426
PAW double counting = 8771.62797713 -8783.67701000
entropy T*S EENTRO = -0.01944608
eigenvalues EBANDS = -1199.61833690
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90801411 eV
energy without entropy = -58.88856803 energy(sigma->0) = -58.90153209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.1398312E-03 (-0.1766157E-04)
number of electron 75.9999991 magnetization
augmentation part 11.1495614 magnetization
Broyden mixing:
rms(total) = 0.27046E-02 rms(broyden)= 0.26088E-02
rms(prec ) = 0.39603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
6.5776 2.8210 2.4946 1.7393 1.7393 1.1389 1.1389 0.9347 0.9347 0.6063
0.6063 0.6985 0.6985 0.2263 0.3609 0.3609 0.4893 0.4893 0.4705 0.4705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7344.75398595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65020900
PAW double counting = 8771.88077265 -8783.93005738
entropy T*S EENTRO = -0.01782286
eigenvalues EBANDS = -1199.61465987
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90815394 eV
energy without entropy = -58.89033108 energy(sigma->0) = -58.90221299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1576381E-03 (-0.6669672E-05)
number of electron 75.9999991 magnetization
augmentation part 11.1504831 magnetization
Broyden mixing:
rms(total) = 0.88258E-02 rms(broyden)= 0.88037E-02
rms(prec ) = 0.13581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
7.0280 3.1124 2.4907 1.9230 1.9230 1.2332 1.2332 0.9341 0.9341 0.7875
0.7875 0.2263 0.6053 0.6053 0.3609 0.3609 0.5558 0.5558 0.4838 0.4838
0.4881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7344.75576380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65002987
PAW double counting = 8771.85807907 -8783.90715426
entropy T*S EENTRO = -0.01728175
eigenvalues EBANDS = -1199.61361118
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90831158 eV
energy without entropy = -58.89102983 energy(sigma->0) = -58.90255100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1871242E-04 (-0.1148475E-04)
number of electron 75.9999991 magnetization
augmentation part 11.1491808 magnetization
Broyden mixing:
rms(total) = 0.13439E-02 rms(broyden)= 0.12238E-02
rms(prec ) = 0.18453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
7.3238 3.2182 2.4978 1.9790 1.9790 1.3239 1.2275 1.2275 0.9684 0.8070
0.8070 0.8245 0.2263 0.6052 0.6052 0.3609 0.3609 0.4843 0.4843 0.5546
0.5546 0.4903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7344.75150288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65007335
PAW double counting = 8771.73186146 -8783.78070096
entropy T*S EENTRO = -0.01850153
eigenvalues EBANDS = -1199.61695022
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90833029 eV
energy without entropy = -58.88982877 energy(sigma->0) = -58.90216312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 515
total energy-change (2. order) :-0.3504209E-04 (-0.2205433E-06)
number of electron 75.9999991 magnetization
augmentation part 11.1491555 magnetization
Broyden mixing:
rms(total) = 0.11550E-02 rms(broyden)= 0.11468E-02
rms(prec ) = 0.17771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
7.5670 3.9847 2.5921 2.0456 2.0456 1.7073 1.2396 1.2396 1.1409 0.8797
0.8797 0.7721 0.7721 0.6052 0.6052 0.2263 0.3609 0.3609 0.4842 0.4842
0.5492 0.5492 0.4881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7344.75304319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65005714
PAW double counting = 8771.68024305 -8783.72883040
entropy T*S EENTRO = -0.01842124
eigenvalues EBANDS = -1199.61576118
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90836534 eV
energy without entropy = -58.88994410 energy(sigma->0) = -58.90222492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) :-0.1287289E-04 (-0.2360012E-06)
number of electron 75.9999991 magnetization
augmentation part 11.1492896 magnetization
Broyden mixing:
rms(total) = 0.35947E-03 rms(broyden)= 0.34935E-03
rms(prec ) = 0.43278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4003
7.7744 4.2494 2.7230 2.4169 1.8866 1.8866 1.2142 1.2142 1.0541 1.0541
0.9216 0.9216 0.7875 0.7875 0.6052 0.6052 0.2263 0.3609 0.3609 0.4842
0.4842 0.5503 0.5503 0.4888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7344.75681303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65015621
PAW double counting = 8771.77361535 -8783.82213814
entropy T*S EENTRO = -0.01818406
eigenvalues EBANDS = -1199.61240503
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90837821 eV
energy without entropy = -58.89019415 energy(sigma->0) = -58.90231686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 470
total energy-change (2. order) :-0.4780841E-05 (-0.4531100E-07)
number of electron 75.9999991 magnetization
augmentation part 11.1492896 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1730.14488669
-Hartree energ DENC = -7344.75703251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65015636
PAW double counting = 8771.72038300 -8783.76890418
entropy T*S EENTRO = -0.01823022
eigenvalues EBANDS = -1199.61214591
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90838299 eV
energy without entropy = -58.89015277 energy(sigma->0) = -58.90230625
--------------------------------------------------------------------------------------------------------
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 -96.7182 2 -95.9155 3 -77.4566 4 -86.5863 5 -86.5832
6 -86.5224 7 -85.2833 8 -85.2468 9 -88.3796 10 -85.0452
11 -85.9521 12 -84.2615
E-fermi : -7.6444 XC(G=0): -2.2105 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0265 2.00000
2 -31.2413 2.00000
3 -30.5699 2.00000
4 -30.5270 2.00000
5 -30.1732 2.00000
6 -29.4922 2.00000
7 -29.1836 2.00000
8 -28.9116 2.00000
9 -26.6990 2.00000
10 -21.3729 2.00000
11 -15.3115 2.00000
12 -14.8224 2.00000
13 -13.8192 2.00000
14 -13.3528 2.00000
15 -13.2228 2.00000
16 -12.7561 2.00000
17 -12.7058 2.00000
18 -12.1901 2.00000
19 -11.8087 2.00000
20 -11.6141 2.00000
21 -11.4230 2.00000
22 -11.4139 2.00000
23 -11.2665 2.00000
24 -10.9004 2.00000
25 -10.8623 2.00000
26 -10.7633 2.00000
27 -10.4343 2.00000
28 -10.3704 2.00000
29 -10.1833 2.00000
30 -10.0405 2.00000
31 -9.8813 2.00000
32 -9.3311 2.00000
33 -9.1180 2.00000
34 -8.8822 2.00000
35 -8.7594 2.00000
36 -7.8247 2.02333
37 -7.7787 1.89904
38 -7.7618 1.82817
39 -7.5388 0.22969
40 -2.1296 0.00000
41 -1.1319 0.00000
42 0.3541 0.00000
43 0.7609 0.00000
44 0.9448 0.00000
45 1.2607 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0276 2.00000
2 -31.2428 2.00000
3 -30.5713 2.00000
4 -30.5281 2.00000
5 -30.1744 2.00000
6 -29.4938 2.00000
7 -29.1847 2.00000
8 -28.9131 2.00000
9 -26.7004 2.00000
10 -21.3732 2.00000
11 -15.3124 2.00000
12 -14.8232 2.00000
13 -13.8199 2.00000
14 -13.3538 2.00000
15 -13.2240 2.00000
16 -12.7569 2.00000
17 -12.7072 2.00000
18 -12.1910 2.00000
19 -11.8098 2.00000
20 -11.6152 2.00000
21 -11.4245 2.00000
22 -11.4152 2.00000
23 -11.2676 2.00000
24 -10.9018 2.00000
25 -10.8636 2.00000
26 -10.7646 2.00000
27 -10.4356 2.00000
28 -10.3717 2.00000
29 -10.1845 2.00000
30 -10.0418 2.00000
31 -9.8825 2.00000
32 -9.3326 2.00000
33 -9.1196 2.00000
34 -8.8836 2.00000
35 -8.7610 2.00000
36 -7.8268 2.02677
37 -7.7804 1.90518
38 -7.7641 1.83849
39 -7.5409 0.24060
40 -2.1409 0.00000
41 -1.0993 0.00000
42 0.3612 0.00000
43 0.7628 0.00000
44 1.0083 0.00000
45 1.0566 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0277 2.00000
2 -31.2424 2.00000
3 -30.5714 2.00000
4 -30.5284 2.00000
5 -30.1743 2.00000
6 -29.4936 2.00000
7 -29.1851 2.00000
8 -28.9130 2.00000
9 -26.7004 2.00000
10 -21.3732 2.00000
11 -15.3124 2.00000
12 -14.8235 2.00000
13 -13.8198 2.00000
14 -13.3532 2.00000
15 -13.2238 2.00000
16 -12.7578 2.00000
17 -12.7072 2.00000
18 -12.1912 2.00000
19 -11.8090 2.00000
20 -11.6159 2.00000
21 -11.4235 2.00000
22 -11.4158 2.00000
23 -11.2656 2.00000
24 -10.9003 2.00000
25 -10.8655 2.00000
26 -10.7654 2.00000
27 -10.4364 2.00000
28 -10.3721 2.00000
29 -10.1831 2.00000
30 -10.0424 2.00000
31 -9.8842 2.00000
32 -9.3326 2.00000
33 -9.1190 2.00000
34 -8.8837 2.00000
35 -8.7614 2.00000
36 -7.8266 2.02653
37 -7.7804 1.90541
38 -7.7632 1.83472
39 -7.5405 0.23864
40 -2.1312 0.00000
41 -1.0118 0.00000
42 -0.0557 0.00000
43 0.9040 0.00000
44 1.0274 0.00000
45 1.2895 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.0277 2.00000
2 -31.2425 2.00000
3 -30.5715 2.00000
4 -30.5282 2.00000
5 -30.1746 2.00000
6 -29.4934 2.00000
7 -29.1847 2.00000
8 -28.9132 2.00000
9 -26.7004 2.00000
10 -21.3732 2.00000
11 -15.3124 2.00000
12 -14.8232 2.00000
13 -13.8199 2.00000
14 -13.3538 2.00000
15 -13.2241 2.00000
16 -12.7572 2.00000
17 -12.7071 2.00000
18 -12.1913 2.00000
19 -11.8100 2.00000
20 -11.6153 2.00000
21 -11.4242 2.00000
22 -11.4151 2.00000
23 -11.2675 2.00000
24 -10.9017 2.00000
25 -10.8635 2.00000
26 -10.7645 2.00000
27 -10.4355 2.00000
28 -10.3722 2.00000
29 -10.1846 2.00000
30 -10.0422 2.00000
31 -9.8826 2.00000
32 -9.3328 2.00000
33 -9.1195 2.00000
34 -8.8836 2.00000
35 -8.7607 2.00000
36 -7.8270 2.02709
37 -7.7804 1.90533
38 -7.7635 1.83577
39 -7.5400 0.23592
40 -2.1321 0.00000
41 -1.0991 0.00000
42 0.3624 0.00000
43 0.5440 0.00000
44 1.0046 0.00000
45 1.3258 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.0276 2.00000
2 -31.2424 2.00000
3 -30.5713 2.00000
4 -30.5284 2.00000
5 -30.1742 2.00000
6 -29.4935 2.00000
7 -29.1849 2.00000
8 -28.9131 2.00000
9 -26.7003 2.00000
10 -21.3732 2.00000
11 -15.3123 2.00000
12 -14.8235 2.00000
13 -13.8198 2.00000
14 -13.3531 2.00000
15 -13.2238 2.00000
16 -12.7576 2.00000
17 -12.7072 2.00000
18 -12.1912 2.00000
19 -11.8089 2.00000
20 -11.6160 2.00000
21 -11.4235 2.00000
22 -11.4154 2.00000
23 -11.2658 2.00000
24 -10.9003 2.00000
25 -10.8655 2.00000
26 -10.7652 2.00000
27 -10.4359 2.00000
28 -10.3721 2.00000
29 -10.1831 2.00000
30 -10.0424 2.00000
31 -9.8842 2.00000
32 -9.3325 2.00000
33 -9.1186 2.00000
34 -8.8836 2.00000
35 -8.7616 2.00000
36 -7.8260 2.02548
37 -7.7804 1.90528
38 -7.7632 1.83452
39 -7.5412 0.24251
40 -2.1387 0.00000
41 -0.9836 0.00000
42 -0.0004 0.00000
43 0.9347 0.00000
44 1.0932 0.00000
45 1.1422 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.0276 2.00000
2 -31.2426 2.00000
3 -30.5710 2.00000
4 -30.5284 2.00000
5 -30.1745 2.00000
6 -29.4934 2.00000
7 -29.1845 2.00000
8 -28.9133 2.00000
9 -26.7003 2.00000
10 -21.3732 2.00000
11 -15.3125 2.00000
12 -14.8235 2.00000
13 -13.8198 2.00000
14 -13.3532 2.00000
15 -13.2240 2.00000
16 -12.7573 2.00000
17 -12.7071 2.00000
18 -12.1911 2.00000
19 -11.8089 2.00000
20 -11.6162 2.00000
21 -11.4236 2.00000
22 -11.4156 2.00000
23 -11.2656 2.00000
24 -10.9001 2.00000
25 -10.8656 2.00000
26 -10.7651 2.00000
27 -10.4361 2.00000
28 -10.3720 2.00000
29 -10.1831 2.00000
30 -10.0428 2.00000
31 -9.8841 2.00000
32 -9.3328 2.00000
33 -9.1190 2.00000
34 -8.8834 2.00000
35 -8.7615 2.00000
36 -7.8265 2.02629
37 -7.7804 1.90520
38 -7.7630 1.83383
39 -7.5402 0.23709
40 -2.1308 0.00000
41 -0.9830 0.00000
42 -0.0014 0.00000
43 0.6763 0.00000
44 1.0952 0.00000
45 1.1541 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.0276 2.00000
2 -31.2426 2.00000
3 -30.5713 2.00000
4 -30.5281 2.00000
5 -30.1745 2.00000
6 -29.4937 2.00000
7 -29.1846 2.00000
8 -28.9129 2.00000
9 -26.7003 2.00000
10 -21.3731 2.00000
11 -15.3122 2.00000
12 -14.8231 2.00000
13 -13.8198 2.00000
14 -13.3540 2.00000
15 -13.2240 2.00000
16 -12.7570 2.00000
17 -12.7070 2.00000
18 -12.1908 2.00000
19 -11.8098 2.00000
20 -11.6152 2.00000
21 -11.4244 2.00000
22 -11.4151 2.00000
23 -11.2676 2.00000
24 -10.9019 2.00000
25 -10.8636 2.00000
26 -10.7644 2.00000
27 -10.4354 2.00000
28 -10.3719 2.00000
29 -10.1848 2.00000
30 -10.0419 2.00000
31 -9.8822 2.00000
32 -9.3323 2.00000
33 -9.1199 2.00000
34 -8.8836 2.00000
35 -8.7611 2.00000
36 -7.8263 2.02602
37 -7.7801 1.90433
38 -7.7636 1.83615
39 -7.5406 0.23944
40 -2.1397 0.00000
41 -1.0697 0.00000
42 0.3803 0.00000
43 0.6377 0.00000
44 0.9755 0.00000
45 1.2659 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.0267 2.00000
2 -31.2415 2.00000
3 -30.5701 2.00000
4 -30.5272 2.00000
5 -30.1736 2.00000
6 -29.4922 2.00000
7 -29.1838 2.00000
8 -28.9120 2.00000
9 -26.6991 2.00000
10 -21.3728 2.00000
11 -15.3118 2.00000
12 -14.8228 2.00000
13 -13.8191 2.00000
14 -13.3526 2.00000
15 -13.2233 2.00000
16 -12.7566 2.00000
17 -12.7061 2.00000
18 -12.1903 2.00000
19 -11.8082 2.00000
20 -11.6152 2.00000
21 -11.4228 2.00000
22 -11.4146 2.00000
23 -11.2650 2.00000
24 -10.8989 2.00000
25 -10.8645 2.00000
26 -10.7641 2.00000
27 -10.4347 2.00000
28 -10.3707 2.00000
29 -10.1821 2.00000
30 -10.0416 2.00000
31 -9.8831 2.00000
32 -9.3315 2.00000
33 -9.1176 2.00000
34 -8.8821 2.00000
35 -8.7608 2.00000
36 -7.8246 2.02310
37 -7.7791 1.90049
38 -7.7618 1.82810
39 -7.5391 0.23150
40 -2.1359 0.00000
41 -0.9572 0.00000
42 0.0453 0.00000
43 0.7596 0.00000
44 1.1190 0.00000
45 1.2150 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
19.966 27.866 -0.002 -0.000 0.002 -0.004 -0.001 0.003
27.866 38.896 -0.003 -0.001 0.002 -0.005 -0.001 0.004
-0.002 -0.003 4.395 -0.000 0.001 8.201 -0.000 0.003
-0.000 -0.001 -0.000 4.398 0.000 -0.000 8.207 0.000
0.002 0.002 0.001 0.000 4.398 0.003 0.000 8.207
-0.004 -0.005 8.201 -0.000 0.003 15.315 -0.001 0.005
-0.001 -0.001 -0.000 8.207 0.000 -0.001 15.325 0.000
0.003 0.004 0.003 0.000 8.207 0.005 0.000 15.326
total augmentation occupancy for first ion, spin component: 1
12.906 -6.997 1.517 0.144 -0.650 -0.646 -0.061 0.279
-6.997 4.024 -1.004 -0.095 0.432 0.410 0.038 -0.178
1.517 -1.004 4.815 -0.133 0.553 -1.518 0.058 -0.247
0.144 -0.095 -0.133 6.555 0.093 0.058 -2.259 -0.038
-0.650 0.432 0.553 0.093 6.409 -0.248 -0.038 -2.193
-0.646 0.410 -1.518 0.058 -0.248 0.505 -0.024 0.106
-0.061 0.038 0.058 -2.259 -0.038 -0.024 0.815 0.015
0.279 -0.178 -0.247 -0.038 -2.193 0.106 0.015 0.786
------------------------ 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 794.45714 2391.48101 -1455.79810 -187.77500 136.93410 -241.99447
Hartree 2507.48445 4222.45118 614.81165 -181.75216 122.52482 -177.90857
E(xc) -406.79639 -407.38518 -407.96217 0.21751 0.07952 -0.33958
Local -4358.94502 -7730.42319 -254.03890 373.62361 -265.41027 419.74187
n-local -301.86714 -311.85007 -304.21257 -2.07213 -1.14339 1.96977
augment 146.65117 155.01006 151.20799 0.28752 1.22199 -0.72787
Kinetic 1588.31578 1647.77581 1624.61870 -2.47530 5.85854 -0.57494
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6213750 -12.8617393 -11.2947698 0.0540403 0.0653058 0.1661994
in kB -17.0173262 -20.6067872 -18.0962241 0.0865821 0.1046315 0.2662810
external PRESSURE = -18.5734458 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
-----------------------------------------------------------------------------------------------
0.263E+02 -.389E+02 -.638E+01 -.272E+02 0.407E+02 0.661E+01 0.798E+00 -.180E+01 -.194E+00 0.113E-02 -.185E-02 -.177E-03
0.286E+02 0.217E+02 -.393E+01 -.324E+02 -.286E+02 0.457E+01 0.385E+01 0.696E+01 -.715E+00 -.240E-03 0.229E-02 0.117E-03
0.633E+02 -.658E+01 -.466E+02 -.808E+02 -.102E+02 0.527E+02 0.174E+02 0.168E+02 -.614E+01 -.329E-04 0.148E-02 0.537E-05
0.175E+02 -.215E+03 0.347E+03 -.133E+02 0.239E+03 -.393E+03 -.407E+01 -.243E+02 0.454E+02 0.926E-03 -.222E-02 0.841E-03
-.140E+03 -.227E+03 -.310E+03 0.166E+03 0.253E+03 0.347E+03 -.254E+02 -.261E+02 -.369E+02 0.328E-03 -.254E-02 -.101E-02
0.389E+03 -.102E+03 -.102E+03 -.440E+03 0.987E+02 0.115E+03 0.510E+02 0.359E+01 -.126E+02 0.203E-02 -.134E-02 -.381E-03
0.352E+03 0.673E+01 -.229E+03 -.385E+03 0.985E+01 0.251E+03 0.335E+02 -.166E+02 -.217E+02 0.200E-02 0.232E-02 -.726E-03
-.408E+02 0.277E+03 -.325E+03 0.557E+02 -.311E+03 0.359E+03 -.148E+02 0.333E+02 -.336E+02 -.185E-02 0.140E-02 0.580E-03
-.467E+03 -.150E+03 0.453E+02 0.516E+03 0.159E+03 -.538E+02 -.493E+02 -.929E+01 0.848E+01 -.572E-02 0.377E-03 0.817E-03
0.280E+03 0.200E+03 0.312E+03 -.308E+03 -.220E+03 -.345E+03 0.271E+02 0.198E+02 0.338E+02 0.108E-03 0.144E-02 0.898E-04
-.188E+03 0.724E+02 0.342E+03 0.218E+03 -.716E+02 -.367E+03 -.305E+02 -.792E+00 0.248E+02 -.455E-02 0.476E-02 -.132E-02
-.328E+03 0.158E+03 -.231E+02 0.330E+03 -.160E+03 0.237E+02 -.262E+01 0.151E+01 -.646E+00 -.902E-03 0.111E-02 -.397E-03
-----------------------------------------------------------------------------------------------
-.686E+01 -.312E+01 0.719E-01 0.000E+00 0.199E-12 0.142E-13 0.689E+01 0.312E+01 -.881E-01 -.678E-02 0.723E-02 -.156E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.01418 7.55360 5.39733 -0.161328 0.056117 0.037623
3.18192 3.94970 5.13491 0.033530 0.078818 -0.072944
3.83355 5.91898 5.28103 -0.060240 0.050563 0.031631
3.15561 8.27369 4.00245 0.143328 -0.063132 -0.099678
3.80038 8.32849 6.52115 0.098956 -0.019734 0.052442
1.49441 7.44297 5.77082 -0.080756 -0.149463 0.036162
1.97387 4.71372 5.94513 0.145321 -0.055250 -0.122966
3.65396 2.89566 6.22858 0.043728 0.226157 -0.041592
5.14447 6.28319 5.05430 -0.037015 -0.185691 0.021499
2.26644 3.29752 3.99161 -0.035233 0.050259 0.051463
4.54075 3.99858 4.13328 -0.095003 0.027232 0.183384
6.18449 3.07143 5.01211 0.004712 -0.015876 -0.077023
-----------------------------------------------------------------------------------
total drift: 0.021981 0.003809 -0.017737
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.9083829901 eV
energy without entropy= -58.8901527698 energy(sigma->0) = -58.90230625
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.946 0.500 2.076
2 0.591 0.881 0.489 1.961
3 1.051 1.882 0.026 2.958
4 1.477 3.744 0.006 5.227
5 1.477 3.744 0.006 5.228
6 1.477 3.746 0.007 5.230
7 1.476 3.739 0.005 5.220
8 1.475 3.748 0.006 5.229
9 1.498 3.623 0.014 5.135
10 1.474 3.749 0.006 5.229
11 1.488 3.679 0.005 5.172
12 1.502 3.530 0.000 5.032
--------------------------------------------------
tot 15.62 37.01 1.07 53.70
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): 203.061
User time (sec): 202.017
System time (sec): 1.044
Elapsed time (sec): 203.209
Maximum memory used (kb): 921048.
Average memory used (kb): N/A
Minor page faults: 206369
Major page faults: 0
Voluntary context switches: 3664