./iterations/neb0_image06_iter66_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 02:41:48
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 1.56 4 1.59 5 1.59 3 1.88
2 0.332 0.349 0.509- 8 1.59 10 1.60 7 1.63 11 1.66
3 0.418 0.621 0.553- 9 1.36 1 1.88
4 0.315 0.838 0.396- 1 1.59
5 0.376 0.853 0.654- 1 1.59
6 0.155 0.740 0.575- 1 1.56
7 0.231 0.457 0.577- 2 1.63
8 0.354 0.251 0.632- 2 1.59
9 0.533 0.662 0.494- 3 1.36
10 0.239 0.275 0.401- 2 1.60
11 0.413 0.455 0.410- 2 1.66
12 0.552 0.303 0.508-
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)
0.304758370 0.769411220 0.538982920
0.332485300 0.349007520 0.508830340
0.418455170 0.620766190 0.552841500
0.315272180 0.838212520 0.396297810
0.375655460 0.853092880 0.653771250
0.155366140 0.740065220 0.574615690
0.230671970 0.456700620 0.577293750
0.354274660 0.250604920 0.631584180
0.533182050 0.662249260 0.493778330
0.239350180 0.275313100 0.401160840
0.413273540 0.454808430 0.409965230
0.551658700 0.302519900 0.508148910
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)
0.30475837 0.76941122 0.53898292
0.33248530 0.34900752 0.50883034
0.41845517 0.62076619 0.55284150
0.31527218 0.83821252 0.39629781
0.37565546 0.85309288 0.65377125
0.15536614 0.74006522 0.57461569
0.23067197 0.45670062 0.57729375
0.35427466 0.25060492 0.63158418
0.53318205 0.66224926 0.49377833
0.23935018 0.27531310 0.40116084
0.41327354 0.45480843 0.40996523
0.55165870 0.30251990 0.50814891
position of ions in cartesian coordinates (Angst):
3.04758370 7.69411220 5.38982920
3.32485300 3.49007520 5.08830340
4.18455170 6.20766190 5.52841500
3.15272180 8.38212520 3.96297810
3.75655460 8.53092880 6.53771250
1.55366140 7.40065220 5.74615690
2.30671970 4.56700620 5.77293750
3.54274660 2.50604920 6.31584180
5.33182050 6.62249260 4.93778330
2.39350180 2.75313100 4.01160840
4.13273540 4.54808430 4.09965230
5.51658700 3.02519900 5.08148910
--------------------------------------------------------------------------------------------------------
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 4056 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7888835E+03 (-0.2591579E+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 = 1734.86993345
-Hartree energ DENC = -7239.92501029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78589060
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00087923
eigenvalues EBANDS = -453.66201548
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 788.88354616 eV
energy without entropy = 788.88266693 energy(sigma->0) = 788.88325308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6885962E+03 (-0.6718498E+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 = 1734.86993345
-Hartree energ DENC = -7239.92501029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78589060
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00323192
eigenvalues EBANDS = -1142.26060130
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.28731303 eV
energy without entropy = 100.28408111 energy(sigma->0) = 100.28623572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1621425E+03 (-0.1615966E+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 = 1734.86993345
-Hartree energ DENC = -7239.92501029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78589060
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00600335
eigenvalues EBANDS = -1304.40584258
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.85515682 eV
energy without entropy = -61.86116017 energy(sigma->0) = -61.85715793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4486137E+01 (-0.4458462E+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 = 1734.86993345
-Hartree energ DENC = -7239.92501029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78589060
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162116
eigenvalues EBANDS = -1308.89759747
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.34129389 eV
energy without entropy = -66.35291506 energy(sigma->0) = -66.34516761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.8737677E-01 (-0.8724857E-01)
number of electron 75.9999834 magnetization
augmentation part 12.0736090 magnetization
Broyden mixing:
rms(total) = 0.19888E+01 rms(broyden)= 0.19853E+01
rms(prec ) = 0.24164E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7239.92501029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78589060
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1308.98494942
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.42867066 eV
energy without entropy = -66.44026701 energy(sigma->0) = -66.43253611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) : 0.4240302E+01 (-0.5443221E+01)
number of electron 75.9999839 magnetization
augmentation part 10.9672909 magnetization
Broyden mixing:
rms(total) = 0.21691E+01 rms(broyden)= 0.21611E+01
rms(prec ) = 0.28573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4615
0.4615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7341.06926393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59133035
PAW double counting = 6458.55260333 -6473.44070550
entropy T*S EENTRO = 0.01842855
eigenvalues EBANDS = -1207.44319826
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18836824 eV
energy without entropy = -62.20679679 energy(sigma->0) = -62.19451109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.5277017E+00 (-0.8226357E+01)
number of electron 75.9999841 magnetization
augmentation part 11.2819846 magnetization
Broyden mixing:
rms(total) = 0.10268E+01 rms(broyden)= 0.10156E+01
rms(prec ) = 0.13160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8080
1.3006 0.3154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7339.27654648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42983913
PAW double counting = 6850.17102103 -6864.14433082
entropy T*S EENTRO = 0.01159671
eigenvalues EBANDS = -1209.45468335
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.66066655 eV
energy without entropy = -61.67226326 energy(sigma->0) = -61.66453212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) : 0.1105244E+01 (-0.1064320E+00)
number of electron 75.9999841 magnetization
augmentation part 11.2052358 magnetization
Broyden mixing:
rms(total) = 0.64637E+00 rms(broyden)= 0.64560E+00
rms(prec ) = 0.91020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
0.3371 1.0079 1.9989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7349.32544108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09879843
PAW double counting = 7822.00170090 -7835.15763817
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1199.78687678
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55542287 eV
energy without entropy = -60.56701946 energy(sigma->0) = -60.55928840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.6464365E+00 (-0.4510756E+00)
number of electron 75.9999825 magnetization
augmentation part 11.0115981 magnetization
Broyden mixing:
rms(total) = 0.13173E+01 rms(broyden)= 0.13113E+01
rms(prec ) = 0.19246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8536
1.9580 1.0161 0.3302 0.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7353.40621600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53737793
PAW double counting = 8659.37069671 -8671.56473414
entropy T*S EENTRO = -0.09665641
eigenvalues EBANDS = -1196.35189164
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.90898632 eV
energy without entropy = -59.81232990 energy(sigma->0) = -59.87676751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) : 0.2194516E+00 (-0.5376015E+00)
number of electron 75.9999840 magnetization
augmentation part 11.1801334 magnetization
Broyden mixing:
rms(total) = 0.34263E+00 rms(broyden)= 0.32637E+00
rms(prec ) = 0.52083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9035
2.0070 1.1327 0.8780 0.3186 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7353.46585062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54219425
PAW double counting = 8622.97759148 -8635.18478078
entropy T*S EENTRO = 0.03909259
eigenvalues EBANDS = -1196.20021887
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68953471 eV
energy without entropy = -59.72862730 energy(sigma->0) = -59.70256557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) : 0.3463366E-01 (-0.1523949E-01)
number of electron 75.9999840 magnetization
augmentation part 11.1478498 magnetization
Broyden mixing:
rms(total) = 0.11498E+00 rms(broyden)= 0.11413E+00
rms(prec ) = 0.17949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9565
1.7012 1.7012 0.9221 0.9221 0.3191 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7353.94835368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55143321
PAW double counting = 8685.37453836 -8697.45017876
entropy T*S EENTRO = 0.00174460
eigenvalues EBANDS = -1195.78652201
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65490105 eV
energy without entropy = -59.65664565 energy(sigma->0) = -59.65548258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1104969E+00 (-0.3803007E-01)
number of electron 75.9999840 magnetization
augmentation part 11.1966738 magnetization
Broyden mixing:
rms(total) = 0.38906E+00 rms(broyden)= 0.38830E+00
rms(prec ) = 0.59641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9856
1.9619 1.9188 1.0993 0.7137 0.7137 0.3191 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7353.81954423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53661026
PAW double counting = 8667.96863777 -8679.97686405
entropy T*S EENTRO = 0.04034933
eigenvalues EBANDS = -1196.11702429
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.76539797 eV
energy without entropy = -59.80574730 energy(sigma->0) = -59.77884775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1156734E+00 (-0.8936516E-02)
number of electron 75.9999840 magnetization
augmentation part 11.1729079 magnetization
Broyden mixing:
rms(total) = 0.27685E+00 rms(broyden)= 0.27678E+00
rms(prec ) = 0.42424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0006
2.3678 1.9305 1.0367 0.8227 0.8227 0.3190 0.1726 0.5332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7354.81432773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62214509
PAW double counting = 8686.38542507 -8698.37958523
entropy T*S EENTRO = 0.03161460
eigenvalues EBANDS = -1195.09743362
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64972459 eV
energy without entropy = -59.68133919 energy(sigma->0) = -59.66026279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.6901029E-02 (-0.3091636E-01)
number of electron 75.9999841 magnetization
augmentation part 11.0959982 magnetization
Broyden mixing:
rms(total) = 0.44101E+00 rms(broyden)= 0.43657E+00
rms(prec ) = 0.61560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8910
2.3364 1.9368 1.0160 0.8398 0.8398 0.5359 0.3190 0.1726 0.0228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7354.91098926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64261484
PAW double counting = 8688.23270727 -8700.20284217
entropy T*S EENTRO = -0.07366735
eigenvalues EBANDS = -1194.94688618
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65662562 eV
energy without entropy = -59.58295827 energy(sigma->0) = -59.63206984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3552060E-01 (-0.5754228E-02)
number of electron 75.9999841 magnetization
augmentation part 11.1247047 magnetization
Broyden mixing:
rms(total) = 0.18145E+00 rms(broyden)= 0.18108E+00
rms(prec ) = 0.23746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9601
2.4928 2.0171 1.3983 1.0124 0.8676 0.5705 0.5705 0.3190 0.1740 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7354.86062241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64602229
PAW double counting = 8685.24590318 -8697.22072579
entropy T*S EENTRO = -0.04587944
eigenvalues EBANDS = -1194.98824007
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62110501 eV
energy without entropy = -59.57522558 energy(sigma->0) = -59.60581187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 893
total energy-change (2. order) :-0.1345910E-01 (-0.4567704E-02)
number of electron 75.9999840 magnetization
augmentation part 11.1545139 magnetization
Broyden mixing:
rms(total) = 0.11434E+00 rms(broyden)= 0.11140E+00
rms(prec ) = 0.17103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9898
2.4244 2.4244 1.4036 1.0686 1.0686 0.6086 0.6086 0.6184 0.3189 0.1717
0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7354.69596664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62654566
PAW double counting = 8673.85316117 -8685.82961434
entropy T*S EENTRO = -0.00756780
eigenvalues EBANDS = -1195.18355938
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.63456411 eV
energy without entropy = -59.62699631 energy(sigma->0) = -59.63204151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.2488240E-01 (-0.1058305E-02)
number of electron 75.9999839 magnetization
augmentation part 11.1680307 magnetization
Broyden mixing:
rms(total) = 0.22058E+00 rms(broyden)= 0.22005E+00
rms(prec ) = 0.33065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9726
2.6431 2.2758 1.4001 1.1182 1.1182 0.6386 0.6386 0.5878 0.5878 0.3189
0.1722 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7354.45681288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60374023
PAW double counting = 8667.17955614 -8679.15891916
entropy T*S EENTRO = 0.01445173
eigenvalues EBANDS = -1195.44389981
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65944651 eV
energy without entropy = -59.67389824 energy(sigma->0) = -59.66426375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) : 0.1577501E-01 (-0.1676586E-02)
number of electron 75.9999839 magnetization
augmentation part 11.1488535 magnetization
Broyden mixing:
rms(total) = 0.58684E-01 rms(broyden)= 0.57773E-01
rms(prec ) = 0.86089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9605
2.7206 2.3022 1.2342 1.2342 1.1871 0.6624 0.6624 0.6332 0.6332 0.5539
0.3189 0.1720 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7354.37745702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60763799
PAW double counting = 8669.70841928 -8681.68518887
entropy T*S EENTRO = -0.02229258
eigenvalues EBANDS = -1195.47722753
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64367150 eV
energy without entropy = -59.62137892 energy(sigma->0) = -59.63624064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.7553220E-02 (-0.1978345E-03)
number of electron 75.9999839 magnetization
augmentation part 11.1438488 magnetization
Broyden mixing:
rms(total) = 0.14738E-01 rms(broyden)= 0.13461E-01
rms(prec ) = 0.17638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
3.0983 3.0983 2.3317 1.5198 1.5198 0.9606 0.8268 0.8268 0.6212 0.6212
0.6380 0.3189 0.1720 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7354.24798337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59803292
PAW double counting = 8670.41455755 -8682.38759957
entropy T*S EENTRO = -0.03195472
eigenvalues EBANDS = -1195.59871475
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65122472 eV
energy without entropy = -59.61927000 energy(sigma->0) = -59.64057315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.5289905E-02 (-0.1986143E-03)
number of electron 75.9999839 magnetization
augmentation part 11.1416684 magnetization
Broyden mixing:
rms(total) = 0.15921E-01 rms(broyden)= 0.15577E-01
rms(prec ) = 0.22223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
4.8132 2.6648 2.1493 1.3588 1.3588 0.8171 0.8171 0.9847 0.8556 0.6155
0.6155 0.6197 0.3189 0.1720 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7354.05926129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58950043
PAW double counting = 8676.60318638 -8688.57477754
entropy T*S EENTRO = -0.03329261
eigenvalues EBANDS = -1195.78430723
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65651462 eV
energy without entropy = -59.62322201 energy(sigma->0) = -59.64541709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3633647E-03 (-0.2841386E-04)
number of electron 75.9999839 magnetization
augmentation part 11.1431069 magnetization
Broyden mixing:
rms(total) = 0.11436E-01 rms(broyden)= 0.11376E-01
rms(prec ) = 0.13036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2054
4.7556 2.7635 2.1274 1.2786 1.2786 0.9617 0.9617 0.9416 0.9416 0.6140
0.6140 0.7231 0.6615 0.3189 0.1720 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7354.08249155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59029156
PAW double counting = 8675.83444856 -8687.80839690
entropy T*S EENTRO = -0.03078803
eigenvalues EBANDS = -1195.76237886
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65687799 eV
energy without entropy = -59.62608995 energy(sigma->0) = -59.64661531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.3938676E-03 (-0.1587437E-04)
number of electron 75.9999839 magnetization
augmentation part 11.1431621 magnetization
Broyden mixing:
rms(total) = 0.91018E-02 rms(broyden)= 0.90881E-02
rms(prec ) = 0.11490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
4.8321 2.7603 2.1905 1.3977 1.3977 1.1464 1.1160 1.1160 0.8746 0.8746
0.6138 0.6138 0.6612 0.6612 0.3189 0.1720 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7354.11061046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59128478
PAW double counting = 8675.41222948 -8687.38674396
entropy T*S EENTRO = -0.03013453
eigenvalues EBANDS = -1195.73573440
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65727186 eV
energy without entropy = -59.62713733 energy(sigma->0) = -59.64722701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3092236E-03 (-0.1609974E-04)
number of electron 75.9999839 magnetization
augmentation part 11.1410996 magnetization
Broyden mixing:
rms(total) = 0.13375E-01 rms(broyden)= 0.13300E-01
rms(prec ) = 0.19778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3332
5.8491 2.9878 2.4648 2.0493 1.2540 1.2540 1.0596 1.0596 0.9833 0.8817
0.8817 0.3189 0.6144 0.6144 0.7428 0.6377 0.1720 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7354.12388555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59212350
PAW double counting = 8675.37718028 -8687.35205357
entropy T*S EENTRO = -0.03381480
eigenvalues EBANDS = -1195.71956818
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65758108 eV
energy without entropy = -59.62376628 energy(sigma->0) = -59.64630948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 726
total energy-change (2. order) :-0.3768049E-03 (-0.5621916E-04)
number of electron 75.9999839 magnetization
augmentation part 11.1443355 magnetization
Broyden mixing:
rms(total) = 0.16835E-01 rms(broyden)= 0.16713E-01
rms(prec ) = 0.25081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
5.9244 2.9257 2.6450 1.9222 1.3579 1.3579 1.0086 1.0086 1.0099 1.0099
0.8416 0.8416 0.6152 0.6152 0.3189 0.6226 0.5633 0.1720 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7354.13159411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59211947
PAW double counting = 8675.27588905 -8687.25162184
entropy T*S EENTRO = -0.02801593
eigenvalues EBANDS = -1195.71717177
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65795788 eV
energy without entropy = -59.62994195 energy(sigma->0) = -59.64861924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2021867E-04 (-0.4692193E-05)
number of electron 75.9999839 magnetization
augmentation part 11.1433385 magnetization
Broyden mixing:
rms(total) = 0.78080E-02 rms(broyden)= 0.78003E-02
rms(prec ) = 0.11682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4152
7.1066 3.2149 2.3875 2.2352 1.6093 1.6093 1.0774 1.0774 1.0483 1.0122
1.0122 0.8690 0.8690 0.6147 0.6147 0.6415 0.6415 0.3189 0.1720 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7354.12648297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59206407
PAW double counting = 8675.36516642 -8687.34089097
entropy T*S EENTRO = -0.02989152
eigenvalues EBANDS = -1195.72033993
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65793767 eV
energy without entropy = -59.62804615 energy(sigma->0) = -59.64797383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.8131518E-04 (-0.1267870E-05)
number of electron 75.9999839 magnetization
augmentation part 11.1428600 magnetization
Broyden mixing:
rms(total) = 0.30924E-02 rms(broyden)= 0.30584E-02
rms(prec ) = 0.46074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
7.3540 3.0820 2.9782 2.3920 1.6906 1.6906 1.1470 1.1470 1.0421 1.0421
0.9900 0.9900 0.8461 0.8461 0.3189 0.6147 0.6147 0.6322 0.6322 0.1720
0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7354.11265053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59141152
PAW double counting = 8675.35632231 -8687.33205539
entropy T*S EENTRO = -0.03084963
eigenvalues EBANDS = -1195.73263449
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65801898 eV
energy without entropy = -59.62716935 energy(sigma->0) = -59.64773577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5163992E-04 (-0.1859962E-05)
number of electron 75.9999839 magnetization
augmentation part 11.1422257 magnetization
Broyden mixing:
rms(total) = 0.28413E-02 rms(broyden)= 0.27846E-02
rms(prec ) = 0.41698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
7.6037 3.7549 2.7737 2.2095 2.2095 1.6134 1.6134 1.1007 1.1007 1.0397
1.0397 0.9725 0.9725 0.8415 0.8415 0.3189 0.6147 0.6147 0.6306 0.6306
0.1720 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7354.10556547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59122591
PAW double counting = 8675.41215725 -8687.38781079
entropy T*S EENTRO = -0.03199586
eigenvalues EBANDS = -1195.73851889
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65807062 eV
energy without entropy = -59.62607476 energy(sigma->0) = -59.64740533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 531
total energy-change (2. order) :-0.1331850E-04 (-0.1936719E-06)
number of electron 75.9999839 magnetization
augmentation part 11.1423884 magnetization
Broyden mixing:
rms(total) = 0.13635E-02 rms(broyden)= 0.13633E-02
rms(prec ) = 0.20084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
7.8274 4.0764 2.5833 2.5833 2.0855 1.7329 1.7329 1.0925 1.0925 0.9460
0.9460 1.0879 1.0879 0.3189 0.6147 0.6147 0.8500 0.8500 0.8061 0.6292
0.6292 0.1720 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7354.10532834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59125337
PAW double counting = 8675.46841631 -8687.44412405
entropy T*S EENTRO = -0.03168964
eigenvalues EBANDS = -1195.73904881
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65808394 eV
energy without entropy = -59.62639430 energy(sigma->0) = -59.64752073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 582
total energy-change (2. order) :-0.7656443E-05 (-0.1504322E-06)
number of electron 75.9999839 magnetization
augmentation part 11.1423884 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1734.86993345
-Hartree energ DENC = -7354.10352489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59120360
PAW double counting = 8675.48025584 -8687.45602349
entropy T*S EENTRO = -0.03143565
eigenvalues EBANDS = -1195.74100425
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65809160 eV
energy without entropy = -59.62665594 energy(sigma->0) = -59.64761305
--------------------------------------------------------------------------------------------------------
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 -96.7983 2 -95.8398 3 -77.6105 4 -86.6139 5 -86.7007
6 -86.7520 7 -85.1237 8 -85.1268 9 -88.6090 10 -85.1046
11 -86.0667 12 -83.2534
E-fermi : -7.1036 XC(G=0): -2.2014 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.3906 2.00000
2 -31.3216 2.00000
3 -30.6900 2.00000
4 -30.5952 2.00000
5 -30.2522 2.00000
6 -29.5132 2.00000
7 -29.0454 2.00000
8 -28.9609 2.00000
9 -26.1463 2.00000
10 -21.0122 2.00000
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12 -13.9724 2.00000
13 -13.9553 2.00000
14 -13.5739 2.00000
15 -13.2266 2.00000
16 -12.8744 2.00000
17 -12.7448 2.00000
18 -12.0847 2.00000
19 -11.8024 2.00000
20 -11.6299 2.00000
21 -11.5748 2.00000
22 -11.5331 2.00000
23 -11.4768 2.00000
24 -11.0192 2.00000
25 -10.9101 2.00000
26 -10.7225 2.00000
27 -10.5533 2.00000
28 -10.4976 2.00000
29 -10.1217 2.00000
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31 -9.8918 2.00000
32 -9.2328 2.00000
33 -9.1734 2.00000
34 -8.9424 2.00000
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36 -7.6185 2.00165
37 -7.2702 1.99612
38 -7.2031 1.73745
39 -7.0012 0.24708
40 -1.7057 0.00000
41 -1.2464 0.00000
42 -0.2133 0.00000
43 0.6355 0.00000
44 0.9626 0.00000
45 1.2119 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.3917 2.00000
2 -31.3233 2.00000
3 -30.6910 2.00000
4 -30.5964 2.00000
5 -30.2533 2.00000
6 -29.5145 2.00000
7 -29.0468 2.00000
8 -28.9626 2.00000
9 -26.1478 2.00000
10 -21.0127 2.00000
11 -15.3611 2.00000
12 -13.9733 2.00000
13 -13.9561 2.00000
14 -13.5749 2.00000
15 -13.2275 2.00000
16 -12.8752 2.00000
17 -12.7459 2.00000
18 -12.0858 2.00000
19 -11.8036 2.00000
20 -11.6308 2.00000
21 -11.5761 2.00000
22 -11.5345 2.00000
23 -11.4782 2.00000
24 -11.0207 2.00000
25 -10.9115 2.00000
26 -10.7238 2.00000
27 -10.5548 2.00000
28 -10.4989 2.00000
29 -10.1227 2.00000
30 -10.0697 2.00000
31 -9.8929 2.00000
32 -9.2344 2.00000
33 -9.1751 2.00000
34 -8.9439 2.00000
35 -7.8998 2.00000
36 -7.6200 2.00159
37 -7.2717 1.99941
38 -7.2045 1.74533
39 -7.0034 0.25908
40 -1.7229 0.00000
41 -1.2138 0.00000
42 -0.1985 0.00000
43 0.6683 0.00000
44 0.7622 0.00000
45 1.2666 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.3918 2.00000
2 -31.3230 2.00000
3 -30.6912 2.00000
4 -30.5966 2.00000
5 -30.2532 2.00000
6 -29.5147 2.00000
7 -29.0468 2.00000
8 -28.9624 2.00000
9 -26.1478 2.00000
10 -21.0126 2.00000
11 -15.3612 2.00000
12 -13.9725 2.00000
13 -13.9557 2.00000
14 -13.5770 2.00000
15 -13.2278 2.00000
16 -12.8739 2.00000
17 -12.7464 2.00000
18 -12.0837 2.00000
19 -11.8043 2.00000
20 -11.6380 2.00000
21 -11.5703 2.00000
22 -11.5328 2.00000
23 -11.4762 2.00000
24 -11.0235 2.00000
25 -10.9112 2.00000
26 -10.7263 2.00000
27 -10.5556 2.00000
28 -10.4995 2.00000
29 -10.1228 2.00000
30 -10.0693 2.00000
31 -9.8907 2.00000
32 -9.2326 2.00000
33 -9.1753 2.00000
34 -8.9449 2.00000
35 -7.9009 2.00000
36 -7.6203 2.00158
37 -7.2715 1.99891
38 -7.2041 1.74328
39 -7.0039 0.26139
40 -1.6987 0.00000
41 -1.1352 0.00000
42 -0.4863 0.00000
43 0.7637 0.00000
44 1.0801 0.00000
45 1.3518 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.3917 2.00000
2 -31.3228 2.00000
3 -30.6913 2.00000
4 -30.5967 2.00000
5 -30.2534 2.00000
6 -29.5145 2.00000
7 -29.0467 2.00000
8 -28.9624 2.00000
9 -26.1478 2.00000
10 -21.0126 2.00000
11 -15.3612 2.00000
12 -13.9731 2.00000
13 -13.9559 2.00000
14 -13.5749 2.00000
15 -13.2278 2.00000
16 -12.8753 2.00000
17 -12.7459 2.00000
18 -12.0858 2.00000
19 -11.8034 2.00000
20 -11.6310 2.00000
21 -11.5758 2.00000
22 -11.5343 2.00000
23 -11.4781 2.00000
24 -11.0210 2.00000
25 -10.9117 2.00000
26 -10.7236 2.00000
27 -10.5550 2.00000
28 -10.4993 2.00000
29 -10.1228 2.00000
30 -10.0692 2.00000
31 -9.8933 2.00000
32 -9.2342 2.00000
33 -9.1751 2.00000
34 -8.9444 2.00000
35 -7.8998 2.00000
36 -7.6198 2.00160
37 -7.2717 1.99938
38 -7.2046 1.74572
39 -7.0035 0.25965
40 -1.7069 0.00000
41 -1.2229 0.00000
42 -0.1981 0.00000
43 0.5026 0.00000
44 0.8933 0.00000
45 1.2596 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.3918 2.00000
2 -31.3230 2.00000
3 -30.6911 2.00000
4 -30.5965 2.00000
5 -30.2534 2.00000
6 -29.5144 2.00000
7 -29.0466 2.00000
8 -28.9624 2.00000
9 -26.1477 2.00000
10 -21.0125 2.00000
11 -15.3613 2.00000
12 -13.9723 2.00000
13 -13.9559 2.00000
14 -13.5771 2.00000
15 -13.2280 2.00000
16 -12.8738 2.00000
17 -12.7461 2.00000
18 -12.0836 2.00000
19 -11.8041 2.00000
20 -11.6379 2.00000
21 -11.5700 2.00000
22 -11.5328 2.00000
23 -11.4766 2.00000
24 -11.0236 2.00000
25 -10.9110 2.00000
26 -10.7260 2.00000
27 -10.5556 2.00000
28 -10.4992 2.00000
29 -10.1223 2.00000
30 -10.0697 2.00000
31 -9.8909 2.00000
32 -9.2325 2.00000
33 -9.1747 2.00000
34 -8.9449 2.00000
35 -7.9008 2.00000
36 -7.6203 2.00158
37 -7.2713 1.99859
38 -7.2038 1.74124
39 -7.0037 0.26044
40 -1.7128 0.00000
41 -1.1063 0.00000
42 -0.4514 0.00000
43 0.7904 0.00000
44 0.9653 0.00000
45 1.2181 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.3916 2.00000
2 -31.3230 2.00000
3 -30.6913 2.00000
4 -30.5963 2.00000
5 -30.2536 2.00000
6 -29.5142 2.00000
7 -29.0468 2.00000
8 -28.9622 2.00000
9 -26.1477 2.00000
10 -21.0126 2.00000
11 -15.3611 2.00000
12 -13.9724 2.00000
13 -13.9558 2.00000
14 -13.5768 2.00000
15 -13.2279 2.00000
16 -12.8736 2.00000
17 -12.7461 2.00000
18 -12.0838 2.00000
19 -11.8042 2.00000
20 -11.6384 2.00000
21 -11.5695 2.00000
22 -11.5326 2.00000
23 -11.4763 2.00000
24 -11.0236 2.00000
25 -10.9109 2.00000
26 -10.7260 2.00000
27 -10.5557 2.00000
28 -10.4995 2.00000
29 -10.1229 2.00000
30 -10.0697 2.00000
31 -9.8908 2.00000
32 -9.2329 2.00000
33 -9.1747 2.00000
34 -8.9446 2.00000
35 -7.9012 2.00000
36 -7.6203 2.00158
37 -7.2711 1.99814
38 -7.2038 1.74170
39 -7.0044 0.26422
40 -1.6980 0.00000
41 -1.1139 0.00000
42 -0.4569 0.00000
43 0.6459 0.00000
44 1.1254 0.00000
45 1.1856 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.3916 2.00000
2 -31.3232 2.00000
3 -30.6910 2.00000
4 -30.5963 2.00000
5 -30.2536 2.00000
6 -29.5142 2.00000
7 -29.0466 2.00000
8 -28.9624 2.00000
9 -26.1477 2.00000
10 -21.0127 2.00000
11 -15.3611 2.00000
12 -13.9730 2.00000
13 -13.9559 2.00000
14 -13.5749 2.00000
15 -13.2276 2.00000
16 -12.8753 2.00000
17 -12.7457 2.00000
18 -12.0856 2.00000
19 -11.8036 2.00000
20 -11.6308 2.00000
21 -11.5761 2.00000
22 -11.5343 2.00000
23 -11.4782 2.00000
24 -11.0208 2.00000
25 -10.9116 2.00000
26 -10.7236 2.00000
27 -10.5548 2.00000
28 -10.4993 2.00000
29 -10.1228 2.00000
30 -10.0693 2.00000
31 -9.8935 2.00000
32 -9.2341 2.00000
33 -9.1747 2.00000
34 -8.9438 2.00000
35 -7.8998 2.00000
36 -7.6199 2.00159
37 -7.2716 1.99913
38 -7.2046 1.74563
39 -7.0035 0.25959
40 -1.7207 0.00000
41 -1.1913 0.00000
42 -0.1840 0.00000
43 0.5774 0.00000
44 0.8590 0.00000
45 1.1046 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.3907 2.00000
2 -31.3221 2.00000
3 -30.6900 2.00000
4 -30.5954 2.00000
5 -30.2525 2.00000
6 -29.5131 2.00000
7 -29.0458 2.00000
8 -28.9612 2.00000
9 -26.1465 2.00000
10 -21.0123 2.00000
11 -15.3606 2.00000
12 -13.9716 2.00000
13 -13.9552 2.00000
14 -13.5761 2.00000
15 -13.2268 2.00000
16 -12.8729 2.00000
17 -12.7452 2.00000
18 -12.0832 2.00000
19 -11.8034 2.00000
20 -11.6373 2.00000
21 -11.5687 2.00000
22 -11.5318 2.00000
23 -11.4757 2.00000
24 -11.0226 2.00000
25 -10.9101 2.00000
26 -10.7250 2.00000
27 -10.5545 2.00000
28 -10.4981 2.00000
29 -10.1215 2.00000
30 -10.0689 2.00000
31 -9.8900 2.00000
32 -9.2313 2.00000
33 -9.1734 2.00000
34 -8.9434 2.00000
35 -7.9001 2.00000
36 -7.6192 2.00162
37 -7.2701 1.99594
38 -7.2026 1.73463
39 -7.0027 0.25513
40 -1.7089 0.00000
41 -1.0864 0.00000
42 -0.4251 0.00000
43 0.6997 0.00000
44 1.0776 0.00000
45 1.2597 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
19.973 27.876 0.001 0.001 -0.003 0.001 0.001 -0.006
27.876 38.910 0.001 0.001 -0.005 0.002 0.002 -0.009
0.001 0.001 4.395 -0.000 0.002 8.203 -0.001 0.004
0.001 0.001 -0.000 4.398 -0.000 -0.001 8.208 -0.000
-0.003 -0.005 0.002 -0.000 4.398 0.004 -0.000 8.208
0.001 0.002 8.203 -0.001 0.004 15.318 -0.001 0.007
0.001 0.002 -0.001 8.208 -0.000 -0.001 15.327 -0.000
-0.006 -0.009 0.004 -0.000 8.208 0.007 -0.000 15.327
total augmentation occupancy for first ion, spin component: 1
12.493 -6.786 1.358 0.340 -0.951 -0.547 -0.133 0.384
-6.786 3.944 -0.908 -0.218 0.643 0.340 0.081 -0.244
1.358 -0.908 4.418 -0.233 0.815 -1.379 0.095 -0.357
0.340 -0.218 -0.233 6.406 0.119 0.095 -2.204 -0.048
-0.951 0.643 0.815 0.119 6.331 -0.358 -0.048 -2.152
-0.547 0.340 -1.379 0.095 -0.358 0.460 -0.037 0.148
-0.133 0.081 0.095 -2.204 -0.048 -0.037 0.793 0.018
0.384 -0.244 -0.357 -0.048 -2.152 0.148 0.018 0.770
------------------------ 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 107.53284 2955.10999 -1327.77770 56.15554 2.13985 -234.22466
Hartree 1947.03159 4712.93137 694.13865 -14.11987 47.33591 -153.11704
E(xc) -406.80782 -407.45476 -407.71095 0.14717 -0.13066 -0.39927
Local -3131.27702 -8773.04327 -451.11133 -22.08263 -51.76380 374.07046
n-local -306.17573 -307.78536 -301.57509 2.29286 0.43056 0.28867
augment 150.09485 152.88125 150.03528 -2.27658 0.66804 1.33359
Kinetic 1605.26371 1636.81712 1612.21645 -18.21522 1.06604 11.46127
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.2589570 -10.4650256 -11.7060539 1.9012685 -0.2540643 -0.5869762
in kB -22.8453776 -16.7668268 -18.7551742 3.0461692 -0.4070560 -0.9404399
external PRESSURE = -19.4557929 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
-----------------------------------------------------------------------------------------------
0.320E+02 -.254E+02 -.369E+01 -.319E+02 0.260E+02 0.392E+01 0.326E+00 -.442E+00 -.631E+00 0.494E-03 -.220E-03 0.817E-04
-.829E+01 0.695E+02 0.369E+01 0.789E+00 -.710E+02 -.273E+01 0.801E+01 0.146E+01 -.113E+01 -.489E-03 0.776E-04 0.230E-03
0.183E+02 0.265E+02 -.170E+03 -.310E+02 -.520E+02 0.193E+03 0.129E+02 0.258E+02 -.228E+02 0.625E-04 0.501E-03 0.654E-04
0.373E+02 -.181E+03 0.346E+03 -.342E+02 0.203E+03 -.391E+03 -.301E+01 -.225E+02 0.460E+02 0.310E-03 -.224E-03 0.217E-05
-.110E+03 -.206E+03 -.311E+03 0.132E+03 0.233E+03 0.348E+03 -.225E+02 -.269E+02 -.367E+02 0.187E-03 -.445E-03 -.499E-04
0.391E+03 -.428E+02 -.100E+03 -.442E+03 0.326E+02 0.112E+03 0.509E+02 0.999E+01 -.120E+02 0.944E-03 -.319E-03 -.701E-04
0.333E+03 -.459E+02 -.203E+03 -.362E+03 0.720E+02 0.222E+03 0.294E+02 -.262E+02 -.191E+02 0.129E-03 0.451E-03 0.159E-03
0.398E+00 0.234E+03 -.336E+03 0.749E+01 -.264E+03 0.374E+03 -.813E+01 0.299E+02 -.374E+02 -.957E-05 -.670E-04 0.115E-03
-.468E+03 -.137E+03 0.114E+03 0.515E+03 0.149E+03 -.136E+03 -.466E+02 -.114E+02 0.222E+02 -.766E-03 0.139E-03 0.263E-03
0.258E+03 0.205E+03 0.292E+03 -.286E+03 -.227E+03 -.324E+03 0.290E+02 0.211E+02 0.321E+02 -.285E-03 -.149E-03 -.208E-03
-.125E+03 -.331E+02 0.369E+03 0.147E+03 0.550E+02 -.395E+03 -.230E+02 -.216E+02 0.257E+02 0.101E-03 0.132E-02 0.524E-03
-.371E+03 0.153E+03 0.457E+01 0.384E+03 -.156E+03 -.423E+01 -.141E+02 0.285E+01 -.536E+00 0.134E-03 0.218E-03 -.155E-03
-----------------------------------------------------------------------------------------------
-.131E+02 0.180E+02 0.444E+01 0.114E-12 -.853E-13 0.497E-13 0.131E+02 -.180E+02 -.442E+01 0.813E-03 0.128E-02 0.958E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.04758 7.69411 5.38983 0.523709 0.155959 -0.402517
3.32485 3.49008 5.08830 0.505064 -0.061234 -0.175969
4.18455 6.20766 5.52841 0.201356 0.234478 0.030014
3.15272 8.38213 3.96298 0.045991 -0.195626 0.389331
3.75655 8.53093 6.53771 -0.156019 0.060124 -0.133320
1.55366 7.40065 5.74616 -0.178896 -0.197069 0.084854
2.30672 4.56701 5.77294 0.332661 -0.161950 -0.116044
3.54275 2.50605 6.31584 -0.234849 -0.201234 0.201108
5.33182 6.62249 4.93778 0.010126 0.185927 0.072684
2.39350 2.75313 4.01161 0.560986 -0.224169 0.191697
4.13274 4.54808 4.09965 -0.432488 0.353213 0.054691
5.51659 3.02520 5.08149 -1.177642 0.051580 -0.196528
-----------------------------------------------------------------------------------
total drift: -0.004538 -0.016661 0.017305
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6580915960 eV
energy without entropy= -59.6266559437 energy(sigma->0) = -59.64761305
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.634 0.931 0.480 2.044
2 0.591 0.873 0.483 1.947
3 1.103 1.760 0.029 2.892
4 1.478 3.737 0.006 5.221
5 1.478 3.735 0.006 5.219
6 1.478 3.745 0.007 5.229
7 1.473 3.748 0.005 5.226
8 1.477 3.745 0.006 5.228
9 1.498 3.628 0.015 5.141
10 1.474 3.746 0.006 5.226
11 1.485 3.704 0.005 5.194
12 1.488 3.608 0.001 5.097
--------------------------------------------------
tot 15.66 36.96 1.05 53.67
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): 201.267
User time (sec): 200.099
System time (sec): 1.168
Elapsed time (sec): 201.416
Maximum memory used (kb): 915688.
Average memory used (kb): N/A
Minor page faults: 207261
Major page faults: 0
Voluntary context switches: 3654