./iterations/neb0_image05_iter56_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 02:06:50
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 0.305 0.769 0.539- 6 1.57 4 1.58 5 1.58 3 1.81
2 0.310 0.367 0.507- 8 1.58 10 1.59 11 1.60 7 1.60
3 0.399 0.614 0.544- 9 1.36 1 1.81
4 0.314 0.841 0.399- 1 1.58
5 0.380 0.849 0.653- 1 1.58
6 0.154 0.744 0.576- 1 1.57
7 0.207 0.462 0.585- 2 1.60
8 0.365 0.268 0.617- 2 1.58
9 0.522 0.646 0.494- 3 1.36
10 0.217 0.299 0.398- 2 1.59
11 0.432 0.417 0.417- 2 1.60
12 0.619 0.298 0.517-
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)
0.304796080 0.769319850 0.538890550
0.309670770 0.366876510 0.507279290
0.399318230 0.614493680 0.544497420
0.314283550 0.840784130 0.398785370
0.379742420 0.848555290 0.653350160
0.154029890 0.743788490 0.576489350
0.206646560 0.461615930 0.584773300
0.365397560 0.267766680 0.616784160
0.521867580 0.645692480 0.494236370
0.217232020 0.299142690 0.397623260
0.431923750 0.417095930 0.417291380
0.619495320 0.297620110 0.517270140
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)
0.30479608 0.76931985 0.53889055
0.30967077 0.36687651 0.50727929
0.39931823 0.61449368 0.54449742
0.31428355 0.84078413 0.39878537
0.37974242 0.84855529 0.65335016
0.15402989 0.74378849 0.57648935
0.20664656 0.46161593 0.58477330
0.36539756 0.26776668 0.61678416
0.52186758 0.64569248 0.49423637
0.21723202 0.29914269 0.39762326
0.43192375 0.41709593 0.41729138
0.61949532 0.29762011 0.51727014
position of ions in cartesian coordinates (Angst):
3.04796080 7.69319850 5.38890550
3.09670770 3.66876510 5.07279290
3.99318230 6.14493680 5.44497420
3.14283550 8.40784130 3.98785370
3.79742420 8.48555290 6.53350160
1.54029890 7.43788490 5.76489350
2.06646560 4.61615930 5.84773300
3.65397560 2.67766680 6.16784160
5.21867580 6.45692480 4.94236370
2.17232020 2.99142690 3.97623260
4.31923750 4.17095930 4.17291380
6.19495320 2.97620110 5.17270140
--------------------------------------------------------------------------------------------------------
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 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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 2275
Maximum index for augmentation-charges 4065 (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) : 0.7992612E+03 (-0.2583113E+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 = 1556.07652435
-Hartree energ DENC = -7056.30073265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73411896
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01941622
eigenvalues EBANDS = -448.08200329
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 799.26119225 eV
energy without entropy = 799.24177603 energy(sigma->0) = 799.25472018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6970174E+03 (-0.6813926E+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 = 1556.07652435
-Hartree energ DENC = -7056.30073265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73411896
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00349824
eigenvalues EBANDS = -1145.08348478
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.24379277 eV
energy without entropy = 102.24029454 energy(sigma->0) = 102.24262669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.1639928E+03 (-0.1631594E+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 = 1556.07652435
-Hartree energ DENC = -7056.30073265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73411896
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00510846
eigenvalues EBANDS = -1309.07789909
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.74901131 eV
energy without entropy = -61.75411978 energy(sigma->0) = -61.75071414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4417582E+01 (-0.4402962E+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 = 1556.07652435
-Hartree energ DENC = -7056.30073265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73411896
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01165506
eigenvalues EBANDS = -1313.50202809
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.16659373 eV
energy without entropy = -66.17824878 energy(sigma->0) = -66.17047874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 889
total energy-change (2. order) :-0.8182205E-01 (-0.8169846E-01)
number of electron 75.9999874 magnetization
augmentation part 12.0844454 magnetization
Broyden mixing:
rms(total) = 0.20778E+01 rms(broyden)= 0.20737E+01
rms(prec ) = 0.25631E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7056.30073265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73411896
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159628
eigenvalues EBANDS = -1313.58379137
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.24841578 eV
energy without entropy = -66.26001206 energy(sigma->0) = -66.25228120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) : 0.1814976E+01 (-0.9580863E+01)
number of electron 75.9999822 magnetization
augmentation part 10.9948948 magnetization
Broyden mixing:
rms(total) = 0.20212E+01 rms(broyden)= 0.20170E+01
rms(prec ) = 0.26775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5213
0.5213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7156.69381191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69902897
PAW double counting = 6551.46334105 -6566.42116469
entropy T*S EENTRO = -0.12521542
eigenvalues EBANDS = -1215.16464610
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.43343996 eV
energy without entropy = -64.30822453 energy(sigma->0) = -64.39170148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.3540609E+01 (-0.4108552E+01)
number of electron 75.9999879 magnetization
augmentation part 11.3037582 magnetization
Broyden mixing:
rms(total) = 0.10700E+01 rms(broyden)= 0.10651E+01
rms(prec ) = 0.14489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8455
1.3500 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7156.22443277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.41443184
PAW double counting = 7046.49086679 -7060.44996690
entropy T*S EENTRO = 0.01159678
eigenvalues EBANDS = -1212.94435461
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.89283073 eV
energy without entropy = -60.90442751 energy(sigma->0) = -60.89669632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1584056E+01 (-0.2506991E+00)
number of electron 75.9999849 magnetization
augmentation part 11.0624913 magnetization
Broyden mixing:
rms(total) = 0.88965E+00 rms(broyden)= 0.88675E+00
rms(prec ) = 0.12546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8791
1.4586 0.8944 0.2843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7166.11605180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.23577907
PAW double counting = 8138.59133270 -8151.80067403
entropy T*S EENTRO = -0.13235389
eigenvalues EBANDS = -1202.89583531
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.30877512 eV
energy without entropy = -59.17642123 energy(sigma->0) = -59.26465716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.1092362E+01 (-0.1393609E+01)
number of electron 75.9999881 magnetization
augmentation part 11.2628624 magnetization
Broyden mixing:
rms(total) = 0.78905E+00 rms(broyden)= 0.78561E+00
rms(prec ) = 0.12055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9869
2.0775 0.9095 0.6973 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7168.45399923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26987169
PAW double counting = 8573.59034355 -8586.29878788
entropy T*S EENTRO = 0.01168619
eigenvalues EBANDS = -1202.32927956
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.40113710 eV
energy without entropy = -60.41282328 energy(sigma->0) = -60.40503249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.9978712E+00 (-0.5179801E-01)
number of electron 75.9999878 magnetization
augmentation part 11.2337311 magnetization
Broyden mixing:
rms(total) = 0.64570E+00 rms(broyden)= 0.64545E+00
rms(prec ) = 0.10175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9488
2.1299 1.0737 0.2699 0.6353 0.6353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7172.18678633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61929914
PAW double counting = 9068.49132450 -9080.80144027
entropy T*S EENTRO = 0.06319356
eigenvalues EBANDS = -1198.39788460
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40326587 eV
energy without entropy = -59.46645943 energy(sigma->0) = -59.42433039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4872323E-01 (-0.4521352E+00)
number of electron 75.9999829 magnetization
augmentation part 11.0244970 magnetization
Broyden mixing:
rms(total) = 0.12547E+01 rms(broyden)= 0.12488E+01
rms(prec ) = 0.18314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7931
2.0930 1.0876 0.6250 0.6250 0.2690 0.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7171.76190191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67361604
PAW double counting = 9123.81007654 -9136.02328469
entropy T*S EENTRO = -0.07545014
eigenvalues EBANDS = -1198.88407308
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45198910 eV
energy without entropy = -59.37653896 energy(sigma->0) = -59.42683906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.1584995E+00 (-0.5811535E+00)
number of electron 75.9999877 magnetization
augmentation part 11.2398800 magnetization
Broyden mixing:
rms(total) = 0.67263E+00 rms(broyden)= 0.66527E+00
rms(prec ) = 0.10445E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
2.0006 1.4035 0.9519 0.9519 0.5338 0.2583 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7171.78124220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67760954
PAW double counting = 9081.47640920 -9093.71549001
entropy T*S EENTRO = 0.07416867
eigenvalues EBANDS = -1198.83397290
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.29348956 eV
energy without entropy = -59.36765822 energy(sigma->0) = -59.31821245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) : 0.3943609E-01 (-0.7394417E-01)
number of electron 75.9999853 magnetization
augmentation part 11.0977510 magnetization
Broyden mixing:
rms(total) = 0.56058E+00 rms(broyden)= 0.55667E+00
rms(prec ) = 0.83074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8650
2.2942 1.4908 1.0019 0.6404 0.6404 0.4475 0.2601 0.1446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7171.47377267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65060327
PAW double counting = 9083.98847494 -9096.17124625
entropy T*S EENTRO = -0.12888210
eigenvalues EBANDS = -1198.92825879
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.25405346 eV
energy without entropy = -59.12517137 energy(sigma->0) = -59.21109276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) : 0.3349520E-01 (-0.2046401E-01)
number of electron 75.9999863 magnetization
augmentation part 11.1648497 magnetization
Broyden mixing:
rms(total) = 0.11518E+00 rms(broyden)= 0.10962E+00
rms(prec ) = 0.16259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8607
2.3543 1.7155 1.0265 0.7049 0.7049 0.4710 0.3629 0.2572 0.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7172.58062120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69895748
PAW double counting = 9117.14426312 -9129.29443746
entropy T*S EENTRO = -0.06014322
eigenvalues EBANDS = -1197.93760513
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.22055827 eV
energy without entropy = -59.16041505 energy(sigma->0) = -59.20051053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.6692227E-01 (-0.1052218E-01)
number of electron 75.9999875 magnetization
augmentation part 11.2181022 magnetization
Broyden mixing:
rms(total) = 0.50451E+00 rms(broyden)= 0.50362E+00
rms(prec ) = 0.78774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
2.4143 2.1824 0.9681 0.9681 0.6549 0.6549 0.4861 0.3529 0.2585 0.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7172.70223069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68426561
PAW double counting = 9105.47865442 -9117.61519650
entropy T*S EENTRO = 0.02512910
eigenvalues EBANDS = -1197.96713062
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.28748053 eV
energy without entropy = -59.31260964 energy(sigma->0) = -59.29585690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) : 0.5372747E-01 (-0.1746310E-01)
number of electron 75.9999861 magnetization
augmentation part 11.1360497 magnetization
Broyden mixing:
rms(total) = 0.20984E+00 rms(broyden)= 0.20660E+00
rms(prec ) = 0.29784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8442
2.4589 2.0759 1.0043 0.6936 0.6936 0.8046 0.5671 0.3561 0.2582 0.1486
0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7172.46990358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70342569
PAW double counting = 9089.12297415 -9101.25500943
entropy T*S EENTRO = -0.10308716
eigenvalues EBANDS = -1198.04118088
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.23375307 eV
energy without entropy = -59.13066591 energy(sigma->0) = -59.19939068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 745
total energy-change (2. order) :-0.7478199E-02 (-0.1807185E-02)
number of electron 75.9999863 magnetization
augmentation part 11.1594464 magnetization
Broyden mixing:
rms(total) = 0.54780E-01 rms(broyden)= 0.54069E-01
rms(prec ) = 0.70376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8828
2.6514 2.1417 1.0658 1.0658 0.6921 0.6921 0.7708 0.1484 0.3992 0.3992
0.2592 0.3083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7172.65463163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70004865
PAW double counting = 9092.50096827 -9104.63495599
entropy T*S EENTRO = -0.07503784
eigenvalues EBANDS = -1197.88665088
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24123127 eV
energy without entropy = -59.16619343 energy(sigma->0) = -59.21621865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.1057888E-01 (-0.9011345E-03)
number of electron 75.9999867 magnetization
augmentation part 11.1764770 magnetization
Broyden mixing:
rms(total) = 0.17282E+00 rms(broyden)= 0.17252E+00
rms(prec ) = 0.26790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9128
2.8717 2.2461 1.3546 1.1062 0.6880 0.6880 0.7583 0.6013 0.1485 0.4439
0.2589 0.3754 0.3255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7172.65564520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69419591
PAW double counting = 9087.38077781 -9099.51557504
entropy T*S EENTRO = -0.05151037
eigenvalues EBANDS = -1197.91308140
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.25181015 eV
energy without entropy = -59.20029978 energy(sigma->0) = -59.23464003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) : 0.2321297E-02 (-0.2871289E-03)
number of electron 75.9999865 magnetization
augmentation part 11.1677990 magnetization
Broyden mixing:
rms(total) = 0.10019E+00 rms(broyden)= 0.10015E+00
rms(prec ) = 0.15119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9758
3.1819 2.3608 1.8731 0.9803 0.9803 0.6821 0.6821 0.7821 0.6265 0.1485
0.2590 0.3953 0.3953 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7172.43821190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68597774
PAW double counting = 9085.35311440 -9097.48589373
entropy T*S EENTRO = -0.06536046
eigenvalues EBANDS = -1198.10814306
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24948885 eV
energy without entropy = -59.18412840 energy(sigma->0) = -59.22770203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.2234795E-02 (-0.4822594E-03)
number of electron 75.9999863 magnetization
augmentation part 11.1558886 magnetization
Broyden mixing:
rms(total) = 0.26951E-01 rms(broyden)= 0.26183E-01
rms(prec ) = 0.29308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0676
4.2039 2.5674 2.1622 1.1346 1.1346 0.9306 0.6882 0.6882 0.1485 0.4677
0.4677 0.4666 0.2590 0.3838 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7172.30043263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67994317
PAW double counting = 9088.07186418 -9100.20631957
entropy T*S EENTRO = -0.08017694
eigenvalues EBANDS = -1198.22563000
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.25172365 eV
energy without entropy = -59.17154671 energy(sigma->0) = -59.22499800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3373963E-02 (-0.1518919E-03)
number of electron 75.9999862 magnetization
augmentation part 11.1505936 magnetization
Broyden mixing:
rms(total) = 0.46873E-01 rms(broyden)= 0.46689E-01
rms(prec ) = 0.71364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0799
4.3624 2.6330 2.3598 1.1987 1.1987 0.9474 0.6945 0.6945 0.6553 0.6553
0.1485 0.2590 0.4022 0.4022 0.3168 0.3498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7172.26992350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67742276
PAW double counting = 9090.45012825 -9102.58507778
entropy T*S EENTRO = -0.08562389
eigenvalues EBANDS = -1198.25105158
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.25509761 eV
energy without entropy = -59.16947372 energy(sigma->0) = -59.22655631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1325738E-02 (-0.4172202E-03)
number of electron 75.9999864 magnetization
augmentation part 11.1614799 magnetization
Broyden mixing:
rms(total) = 0.50116E-01 rms(broyden)= 0.49771E-01
rms(prec ) = 0.76288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0828
4.7562 2.6926 2.2849 1.4448 0.6949 0.6949 1.0224 0.8795 0.8795 0.5813
0.5813 0.1485 0.2590 0.3139 0.4128 0.3808 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7172.30688882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67606501
PAW double counting = 9093.69403808 -9105.82907974
entropy T*S EENTRO = -0.07108976
eigenvalues EBANDS = -1198.22849627
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.25642335 eV
energy without entropy = -59.18533359 energy(sigma->0) = -59.23272676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1663577E-03 (-0.1956030E-04)
number of electron 75.9999863 magnetization
augmentation part 11.1597140 magnetization
Broyden mixing:
rms(total) = 0.32501E-01 rms(broyden)= 0.32499E-01
rms(prec ) = 0.50206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
5.7554 3.1502 2.3830 1.8856 1.0853 1.0853 1.0383 0.6994 0.6994 0.6135
0.6135 0.1485 0.2590 0.4441 0.3137 0.3835 0.3835 0.3699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7172.27288423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67462112
PAW double counting = 9092.78643418 -9104.92150984
entropy T*S EENTRO = -0.07396256
eigenvalues EBANDS = -1198.25831651
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.25658971 eV
energy without entropy = -59.18262714 energy(sigma->0) = -59.23193552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.1154414E-03 (-0.7977111E-04)
number of electron 75.9999862 magnetization
augmentation part 11.1548617 magnetization
Broyden mixing:
rms(total) = 0.98022E-02 rms(broyden)= 0.95141E-02
rms(prec ) = 0.13448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
6.3280 3.0534 2.3932 2.1078 1.0630 1.0630 0.9419 0.7009 0.7009 0.8200
0.7207 0.7207 0.1485 0.2590 0.4260 0.3140 0.3871 0.3871 0.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7172.26194481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67478319
PAW double counting = 9093.26417828 -9105.39899355
entropy T*S EENTRO = -0.07974704
eigenvalues EBANDS = -1198.26400937
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.25670515 eV
energy without entropy = -59.17695811 energy(sigma->0) = -59.23012280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 675
total energy-change (2. order) :-0.4310579E-03 (-0.6960935E-05)
number of electron 75.9999863 magnetization
augmentation part 11.1560218 magnetization
Broyden mixing:
rms(total) = 0.38476E-02 rms(broyden)= 0.38411E-02
rms(prec ) = 0.44821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2379
6.6416 3.0575 2.3452 2.3452 1.3272 1.0546 1.0546 0.9889 0.9470 0.6990
0.6990 0.6548 0.6548 0.1485 0.2590 0.4353 0.3139 0.3851 0.3851 0.3626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7172.26048522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67423089
PAW double counting = 9092.28862104 -9104.42322905
entropy T*S EENTRO = -0.07854181
eigenvalues EBANDS = -1198.26676020
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.25713621 eV
energy without entropy = -59.17859440 energy(sigma->0) = -59.23095560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.1163264E-03 (-0.5715122E-05)
number of electron 75.9999862 magnetization
augmentation part 11.1549132 magnetization
Broyden mixing:
rms(total) = 0.84395E-02 rms(broyden)= 0.84054E-02
rms(prec ) = 0.13038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
7.3518 3.6378 2.6370 2.3240 1.9722 1.0823 1.0823 1.0609 1.0609 0.9315
0.6984 0.6984 0.6413 0.6413 0.1485 0.2590 0.4353 0.3139 0.3848 0.3848
0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7172.25399754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67420869
PAW double counting = 9091.70849132 -9103.84308090
entropy T*S EENTRO = -0.08008088
eigenvalues EBANDS = -1198.27182135
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.25725253 eV
energy without entropy = -59.17717165 energy(sigma->0) = -59.23055891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4011944E-04 (-0.4224061E-05)
number of electron 75.9999863 magnetization
augmentation part 11.1560424 magnetization
Broyden mixing:
rms(total) = 0.11816E-02 rms(broyden)= 0.10909E-02
rms(prec ) = 0.16988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
7.4937 3.9321 2.9600 2.3427 1.9944 1.2240 1.2240 1.0463 1.0463 1.0701
0.6985 0.6985 0.8369 0.6426 0.6426 0.1485 0.2590 0.4352 0.3139 0.3848
0.3848 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7172.26026870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67433633
PAW double counting = 9091.78013693 -9103.91482015
entropy T*S EENTRO = -0.07869943
eigenvalues EBANDS = -1198.26700575
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.25729265 eV
energy without entropy = -59.17859322 energy(sigma->0) = -59.23105951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.2574696E-04 (-0.3773655E-06)
number of electron 75.9999863 magnetization
augmentation part 11.1557560 magnetization
Broyden mixing:
rms(total) = 0.14136E-02 rms(broyden)= 0.14101E-02
rms(prec ) = 0.20577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
7.6036 4.2816 2.8479 2.2375 2.0092 1.4761 1.4761 1.1086 1.0482 1.0482
0.6985 0.6985 0.8363 0.7169 0.6417 0.6417 0.1485 0.2590 0.4354 0.3139
0.3848 0.3848 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7172.26082979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67442502
PAW double counting = 9091.82033612 -9103.95508316
entropy T*S EENTRO = -0.07905248
eigenvalues EBANDS = -1198.26614224
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.25731840 eV
energy without entropy = -59.17826592 energy(sigma->0) = -59.23096757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 507
total energy-change (2. order) :-0.4752133E-05 (-0.2598332E-06)
number of electron 75.9999863 magnetization
augmentation part 11.1557560 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.07652435
-Hartree energ DENC = -7172.26271745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67441857
PAW double counting = 9091.89081341 -9104.02555014
entropy T*S EENTRO = -0.07871476
eigenvalues EBANDS = -1198.26460092
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.25732315 eV
energy without entropy = -59.17860839 energy(sigma->0) = -59.23108490
--------------------------------------------------------------------------------------------------------
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 -96.4962 2 -95.9410 3 -76.9140 4 -86.5743 5 -86.5028
6 -86.5172 7 -85.8383 8 -85.5562 9 -88.2748 10 -85.4242
11 -85.8880 12 -83.3650
E-fermi : -7.1060 XC(G=0): -2.2343 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.9910 2.00000
2 -31.1715 2.00000
3 -30.5630 2.00000
4 -30.5266 2.00000
5 -30.4795 2.00000
6 -29.8717 2.00000
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8 -29.4177 2.00000
9 -25.9302 2.00000
10 -20.8139 2.00000
11 -15.1678 2.00000
12 -14.0884 2.00000
13 -13.7870 2.00000
14 -13.3417 2.00000
15 -13.0441 2.00000
16 -12.6864 2.00000
17 -12.5900 2.00000
18 -12.3151 2.00000
19 -12.0832 2.00000
20 -11.8704 2.00000
21 -11.4778 2.00000
22 -11.3926 2.00000
23 -11.3575 2.00000
24 -10.8589 2.00000
25 -10.8355 2.00000
26 -10.7988 2.00000
27 -10.6427 2.00000
28 -10.5416 2.00000
29 -10.4108 2.00000
30 -10.3653 2.00000
31 -10.3322 2.00000
32 -9.6028 2.00000
33 -9.4656 2.00000
34 -9.3328 2.00000
35 -7.7402 2.00007
36 -7.2454 1.91755
37 -7.2135 1.77974
38 -7.2107 1.76531
39 -7.0451 0.51015
40 -1.5375 0.00000
41 -1.0363 0.00000
42 0.1616 0.00000
43 0.7971 0.00000
44 1.0434 0.00000
45 1.2367 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.9922 2.00000
2 -31.1732 2.00000
3 -30.5645 2.00000
4 -30.5277 2.00000
5 -30.4807 2.00000
6 -29.8732 2.00000
7 -29.5766 2.00000
8 -29.4191 2.00000
9 -25.9317 2.00000
10 -20.8142 2.00000
11 -15.1685 2.00000
12 -14.0892 2.00000
13 -13.7880 2.00000
14 -13.3427 2.00000
15 -13.0453 2.00000
16 -12.6872 2.00000
17 -12.5915 2.00000
18 -12.3159 2.00000
19 -12.0841 2.00000
20 -11.8715 2.00000
21 -11.4791 2.00000
22 -11.3942 2.00000
23 -11.3590 2.00000
24 -10.8605 2.00000
25 -10.8368 2.00000
26 -10.7998 2.00000
27 -10.6441 2.00000
28 -10.5432 2.00000
29 -10.4122 2.00000
30 -10.3666 2.00000
31 -10.3338 2.00000
32 -9.6044 2.00000
33 -9.4669 2.00000
34 -9.3345 2.00000
35 -7.7420 2.00007
36 -7.2471 1.92350
37 -7.2151 1.78779
38 -7.2123 1.77370
39 -7.0468 0.52209
40 -1.5560 0.00000
41 -0.9933 0.00000
42 0.1883 0.00000
43 0.7524 0.00000
44 0.8489 0.00000
45 1.3425 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.9923 2.00000
2 -31.1728 2.00000
3 -30.5643 2.00000
4 -30.5279 2.00000
5 -30.4806 2.00000
6 -29.8731 2.00000
7 -29.5771 2.00000
8 -29.4192 2.00000
9 -25.9317 2.00000
10 -20.8142 2.00000
11 -15.1686 2.00000
12 -14.0896 2.00000
13 -13.7876 2.00000
14 -13.3427 2.00000
15 -13.0451 2.00000
16 -12.6877 2.00000
17 -12.5917 2.00000
18 -12.3159 2.00000
19 -12.0843 2.00000
20 -11.8723 2.00000
21 -11.4761 2.00000
22 -11.3935 2.00000
23 -11.3595 2.00000
24 -10.8614 2.00000
25 -10.8368 2.00000
26 -10.8006 2.00000
27 -10.6440 2.00000
28 -10.5407 2.00000
29 -10.4158 2.00000
30 -10.3677 2.00000
31 -10.3311 2.00000
32 -9.6043 2.00000
33 -9.4676 2.00000
34 -9.3343 2.00000
35 -7.7428 2.00006
36 -7.2468 1.92261
37 -7.2151 1.78822
38 -7.2122 1.77343
39 -7.0472 0.52549
40 -1.5328 0.00000
41 -0.8693 0.00000
42 -0.2925 0.00000
43 1.0632 0.00000
44 1.1943 0.00000
45 1.3865 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.9922 2.00000
2 -31.1726 2.00000
3 -30.5644 2.00000
4 -30.5280 2.00000
5 -30.4808 2.00000
6 -29.8729 2.00000
7 -29.5770 2.00000
8 -29.4193 2.00000
9 -25.9317 2.00000
10 -20.8143 2.00000
11 -15.1685 2.00000
12 -14.0893 2.00000
13 -13.7878 2.00000
14 -13.3427 2.00000
15 -13.0455 2.00000
16 -12.6874 2.00000
17 -12.5912 2.00000
18 -12.3161 2.00000
19 -12.0843 2.00000
20 -11.8713 2.00000
21 -11.4788 2.00000
22 -11.3937 2.00000
23 -11.3589 2.00000
24 -10.8607 2.00000
25 -10.8364 2.00000
26 -10.8002 2.00000
27 -10.6437 2.00000
28 -10.5436 2.00000
29 -10.4123 2.00000
30 -10.3672 2.00000
31 -10.3335 2.00000
32 -9.6040 2.00000
33 -9.4676 2.00000
34 -9.3340 2.00000
35 -7.7416 2.00007
36 -7.2471 1.92355
37 -7.2151 1.78789
38 -7.2124 1.77416
39 -7.0471 0.52450
40 -1.5394 0.00000
41 -0.9973 0.00000
42 0.1852 0.00000
43 0.5368 0.00000
44 1.0500 0.00000
45 1.3312 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.9922 2.00000
2 -31.1727 2.00000
3 -30.5648 2.00000
4 -30.5276 2.00000
5 -30.4807 2.00000
6 -29.8728 2.00000
7 -29.5770 2.00000
8 -29.4188 2.00000
9 -25.9317 2.00000
10 -20.8142 2.00000
11 -15.1685 2.00000
12 -14.0896 2.00000
13 -13.7875 2.00000
14 -13.3428 2.00000
15 -13.0449 2.00000
16 -12.6875 2.00000
17 -12.5915 2.00000
18 -12.3158 2.00000
19 -12.0843 2.00000
20 -11.8723 2.00000
21 -11.4760 2.00000
22 -11.3937 2.00000
23 -11.3594 2.00000
24 -10.8614 2.00000
25 -10.8367 2.00000
26 -10.8003 2.00000
27 -10.6443 2.00000
28 -10.5408 2.00000
29 -10.4158 2.00000
30 -10.3677 2.00000
31 -10.3316 2.00000
32 -9.6039 2.00000
33 -9.4671 2.00000
34 -9.3343 2.00000
35 -7.7423 2.00007
36 -7.2470 1.92316
37 -7.2152 1.78830
38 -7.2122 1.77301
39 -7.0466 0.52100
40 -1.5472 0.00000
41 -0.8324 0.00000
42 -0.2433 0.00000
43 0.9939 0.00000
44 1.1449 0.00000
45 1.2161 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.9921 2.00000
2 -31.1729 2.00000
3 -30.5645 2.00000
4 -30.5275 2.00000
5 -30.4807 2.00000
6 -29.8730 2.00000
7 -29.5767 2.00000
8 -29.4192 2.00000
9 -25.9316 2.00000
10 -20.8142 2.00000
11 -15.1686 2.00000
12 -14.0896 2.00000
13 -13.7875 2.00000
14 -13.3424 2.00000
15 -13.0451 2.00000
16 -12.6872 2.00000
17 -12.5917 2.00000
18 -12.3160 2.00000
19 -12.0843 2.00000
20 -11.8719 2.00000
21 -11.4760 2.00000
22 -11.3936 2.00000
23 -11.3594 2.00000
24 -10.8613 2.00000
25 -10.8367 2.00000
26 -10.8006 2.00000
27 -10.6443 2.00000
28 -10.5405 2.00000
29 -10.4160 2.00000
30 -10.3679 2.00000
31 -10.3312 2.00000
32 -9.6042 2.00000
33 -9.4673 2.00000
34 -9.3337 2.00000
35 -7.7428 2.00006
36 -7.2470 1.92302
37 -7.2151 1.78806
38 -7.2121 1.77290
39 -7.0469 0.52283
40 -1.5322 0.00000
41 -0.8336 0.00000
42 -0.2449 0.00000
43 0.7439 0.00000
44 1.1188 0.00000
45 1.4427 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.9921 2.00000
2 -31.1730 2.00000
3 -30.5646 2.00000
4 -30.5278 2.00000
5 -30.4805 2.00000
6 -29.8728 2.00000
7 -29.5767 2.00000
8 -29.4191 2.00000
9 -25.9316 2.00000
10 -20.8143 2.00000
11 -15.1684 2.00000
12 -14.0890 2.00000
13 -13.7878 2.00000
14 -13.3427 2.00000
15 -13.0453 2.00000
16 -12.6872 2.00000
17 -12.5911 2.00000
18 -12.3160 2.00000
19 -12.0843 2.00000
20 -11.8716 2.00000
21 -11.4790 2.00000
22 -11.3939 2.00000
23 -11.3587 2.00000
24 -10.8606 2.00000
25 -10.8363 2.00000
26 -10.8001 2.00000
27 -10.6440 2.00000
28 -10.5432 2.00000
29 -10.4122 2.00000
30 -10.3671 2.00000
31 -10.3336 2.00000
32 -9.6044 2.00000
33 -9.4674 2.00000
34 -9.3342 2.00000
35 -7.7419 2.00007
36 -7.2472 1.92390
37 -7.2151 1.78777
38 -7.2122 1.77342
39 -7.0468 0.52237
40 -1.5538 0.00000
41 -0.9577 0.00000
42 0.2108 0.00000
43 0.6294 0.00000
44 0.9290 0.00000
45 1.1870 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.9912 2.00000
2 -31.1719 2.00000
3 -30.5634 2.00000
4 -30.5266 2.00000
5 -30.4794 2.00000
6 -29.8719 2.00000
7 -29.5760 2.00000
8 -29.4180 2.00000
9 -25.9305 2.00000
10 -20.8139 2.00000
11 -15.1681 2.00000
12 -14.0891 2.00000
13 -13.7867 2.00000
14 -13.3419 2.00000
15 -13.0441 2.00000
16 -12.6864 2.00000
17 -12.5907 2.00000
18 -12.3153 2.00000
19 -12.0835 2.00000
20 -11.8714 2.00000
21 -11.4751 2.00000
22 -11.3927 2.00000
23 -11.3585 2.00000
24 -10.8602 2.00000
25 -10.8359 2.00000
26 -10.7997 2.00000
27 -10.6433 2.00000
28 -10.5393 2.00000
29 -10.4147 2.00000
30 -10.3665 2.00000
31 -10.3300 2.00000
32 -9.6029 2.00000
33 -9.4664 2.00000
34 -9.3328 2.00000
35 -7.7416 2.00007
36 -7.2460 1.91965
37 -7.2138 1.78149
38 -7.2109 1.76649
39 -7.0454 0.51242
40 -1.5433 0.00000
41 -0.7999 0.00000
42 -0.2012 0.00000
43 0.8276 0.00000
44 1.1858 0.00000
45 1.2948 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
19.944 27.836 0.004 -0.001 -0.004 0.008 -0.001 -0.008
27.836 38.854 0.006 -0.001 -0.006 0.011 -0.002 -0.011
0.004 0.006 4.393 -0.001 0.002 8.199 -0.001 0.003
-0.001 -0.001 -0.001 4.396 0.000 -0.001 8.204 0.000
-0.004 -0.006 0.002 0.000 4.396 0.003 0.000 8.203
0.008 0.011 8.199 -0.001 0.003 15.310 -0.002 0.006
-0.001 -0.002 -0.001 8.204 0.000 -0.002 15.320 0.000
-0.008 -0.011 0.003 0.000 8.203 0.006 0.000 15.317
total augmentation occupancy for first ion, spin component: 1
13.026 -7.095 1.218 0.217 -0.612 -0.500 -0.085 0.249
-7.095 4.114 -0.851 -0.142 0.444 0.324 0.051 -0.166
1.218 -0.851 4.894 -0.312 0.613 -1.547 0.129 -0.283
0.217 -0.142 -0.312 6.612 0.196 0.129 -2.286 -0.079
-0.612 0.444 0.613 0.196 6.321 -0.285 -0.079 -2.149
-0.500 0.324 -1.547 0.129 -0.285 0.519 -0.051 0.122
-0.085 0.051 0.129 -2.286 -0.079 -0.051 0.826 0.031
0.249 -0.166 -0.283 -0.079 -2.149 0.122 0.031 0.767
------------------------ 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 547.33080 2546.62213 -1537.88114 -44.73809 85.09920 -197.27657
Hartree 2307.22514 4368.16449 496.82836 -75.45410 89.71553 -121.19459
E(xc) -407.21843 -407.77189 -408.10094 0.19412 -0.03993 -0.34820
Local -3920.02544 -8030.78996 -45.66599 131.59610 -175.24279 306.72911
n-local -301.19254 -310.07571 -301.00200 -0.34595 0.73175 -0.02909
augment 148.16878 154.52337 150.14747 -1.13633 0.20092 1.20423
Kinetic 1595.29787 1651.22552 1614.70545 -9.11996 0.14237 11.01795
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3351817 -8.0234241 -10.8901443 0.9957963 0.6070663 0.1028471
in kB -16.5587939 -12.8549482 -17.4479422 1.5954423 0.9726279 0.1647792
external PRESSURE = -15.6205614 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
-----------------------------------------------------------------------------------------------
0.292E+02 -.341E+02 -.208E+01 -.280E+02 0.333E+02 0.239E+01 -.115E+01 0.100E+01 -.172E+00 0.514E-02 -.784E-02 0.375E-03
0.385E+02 0.437E+02 -.652E+00 -.401E+02 -.475E+02 -.120E+00 0.149E+01 0.329E+01 0.684E+00 -.223E-02 0.676E-02 -.960E-05
0.471E+02 0.242E+02 -.123E+03 -.634E+02 -.502E+02 0.140E+03 0.166E+02 0.260E+02 -.163E+02 -.882E-03 0.540E-02 -.187E-02
0.282E+02 -.189E+03 0.344E+03 -.253E+02 0.213E+03 -.389E+03 -.284E+01 -.236E+02 0.457E+02 0.276E-02 -.903E-02 0.425E-02
-.128E+03 -.210E+03 -.309E+03 0.152E+03 0.235E+03 0.346E+03 -.243E+02 -.251E+02 -.369E+02 0.485E-03 -.126E-01 -.420E-02
0.383E+03 -.633E+02 -.102E+03 -.433E+03 0.548E+02 0.115E+03 0.499E+02 0.840E+01 -.125E+02 0.943E-02 -.440E-02 -.111E-02
0.324E+03 -.302E+02 -.210E+03 -.356E+03 0.562E+02 0.234E+03 0.322E+02 -.259E+02 -.241E+02 0.722E-02 0.960E-02 -.226E-02
-.489E+02 0.248E+03 -.303E+03 0.682E+02 -.279E+03 0.338E+03 -.195E+02 0.317E+02 -.352E+02 -.102E-01 0.357E-02 0.280E-02
-.455E+03 -.122E+03 0.107E+03 0.503E+03 0.128E+03 -.125E+03 -.482E+02 -.671E+01 0.185E+02 -.255E-01 0.365E-03 0.853E-02
0.267E+03 0.191E+03 0.292E+03 -.296E+03 -.212E+03 -.327E+03 0.288E+02 0.205E+02 0.346E+02 -.261E-03 0.391E-02 -.497E-04
-.189E+03 0.257E+02 0.325E+03 0.228E+03 -.131E+02 -.351E+03 -.391E+02 -.124E+02 0.266E+02 -.140E-01 0.209E-01 -.272E-03
-.288E+03 0.118E+03 -.181E+02 0.290E+03 -.119E+03 0.182E+02 -.116E+01 0.345E+00 -.389E-01 -.289E-02 0.396E-02 -.282E-03
-----------------------------------------------------------------------------------------------
0.722E+01 0.246E+01 -.872E+00 -.114E-12 -.426E-13 -.888E-13 -.719E+01 -.247E+01 0.885E+00 -.310E-01 0.206E-01 0.589E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.04796 7.69320 5.38891 -0.010324 0.186165 0.142391
3.09671 3.66877 5.07279 -0.113293 -0.547354 -0.088894
3.99318 6.14494 5.44497 0.211111 0.042098 0.182266
3.14284 8.40784 3.98785 0.068298 0.047612 -0.079185
3.79742 8.48555 6.53350 -0.077205 0.319896 0.041639
1.54030 7.43788 5.76489 0.047029 -0.069190 0.005851
2.06647 4.61616 5.84773 0.169450 0.126615 -0.207126
3.65398 2.67767 6.16784 -0.145961 -0.054689 -0.048497
5.21868 6.45692 4.94236 0.092027 0.209019 0.001941
2.17232 2.99143 3.97623 -0.093479 -0.343430 0.068645
4.31924 4.17096 4.17291 -0.358186 0.188217 -0.053555
6.19495 2.97620 5.17270 0.210533 -0.104959 0.034524
-----------------------------------------------------------------------------------
total drift: 0.000668 0.014906 0.018187
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.2573231512 eV
energy without entropy= -59.1786083949 energy(sigma->0) = -59.23108490
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.638 0.953 0.498 2.088
2 0.609 0.938 0.539 2.086
3 1.082 1.827 0.028 2.937
4 1.477 3.744 0.006 5.227
5 1.477 3.741 0.006 5.225
6 1.477 3.744 0.006 5.227
7 1.476 3.747 0.006 5.229
8 1.476 3.748 0.006 5.230
9 1.497 3.627 0.015 5.139
10 1.474 3.753 0.006 5.233
11 1.481 3.732 0.006 5.219
12 1.496 3.553 0.000 5.049
--------------------------------------------------
tot 15.66 37.11 1.12 53.89
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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): 203.942
User time (sec): 202.854
System time (sec): 1.088
Elapsed time (sec): 204.470
Maximum memory used (kb): 917988.
Average memory used (kb): N/A
Minor page faults: 208127
Major page faults: 0
Voluntary context switches: 4588