./iterations/neb0_image06_iter93_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 04:15:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.308 0.771 0.542- 4 1.56 5 1.58 6 1.58 3 1.87
2 0.328 0.350 0.505- 8 1.59 10 1.59 7 1.63 11 1.63
3 0.423 0.625 0.563- 9 1.35 1 1.87
4 0.322 0.829 0.398- 1 1.56
5 0.367 0.867 0.653- 1 1.58
6 0.159 0.732 0.578- 1 1.58
7 0.225 0.459 0.568- 2 1.63
8 0.356 0.262 0.634- 2 1.59
9 0.535 0.665 0.500- 3 1.35
10 0.241 0.263 0.404- 2 1.59
11 0.407 0.453 0.406- 2 1.63
12 0.554 0.295 0.495-
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)
0.308215250 0.770775820 0.542402040
0.327651860 0.350497850 0.505004840
0.422861680 0.624818870 0.563244880
0.321907070 0.829247890 0.397925980
0.367405740 0.866725060 0.653452010
0.158645260 0.732148330 0.577600250
0.224775770 0.459243010 0.568281030
0.356261410 0.261721000 0.633679190
0.535433920 0.665403840 0.500202000
0.240614820 0.263433670 0.403906360
0.406540160 0.453301350 0.406111260
0.554090770 0.295435100 0.495460910
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)
0.30821525 0.77077582 0.54240204
0.32765186 0.35049785 0.50500484
0.42286168 0.62481887 0.56324488
0.32190707 0.82924789 0.39792598
0.36740574 0.86672506 0.65345201
0.15864526 0.73214833 0.57760025
0.22477577 0.45924301 0.56828103
0.35626141 0.26172100 0.63367919
0.53543392 0.66540384 0.50020200
0.24061482 0.26343367 0.40390636
0.40654016 0.45330135 0.40611126
0.55409077 0.29543510 0.49546091
position of ions in cartesian coordinates (Angst):
3.08215250 7.70775820 5.42402040
3.27651860 3.50497850 5.05004840
4.22861680 6.24818870 5.63244880
3.21907070 8.29247890 3.97925980
3.67405740 8.66725060 6.53452010
1.58645260 7.32148330 5.77600250
2.24775770 4.59243010 5.68281030
3.56261410 2.61721000 6.33679190
5.35433920 6.65403840 5.00202000
2.40614820 2.63433670 4.03906360
4.06540160 4.53301350 4.06111260
5.54090770 2.95435100 4.95460910
--------------------------------------------------------------------------------------------------------
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 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. 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 2279
Maximum index for augmentation-charges 4050 (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) : 0.7886065E+03 (-0.2593833E+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 = 1702.03486944
-Hartree energ DENC = -7205.25727397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74574520
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01567760
eigenvalues EBANDS = -455.71501388
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 788.60651785 eV
energy without entropy = 788.62219545 energy(sigma->0) = 788.61174372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6879523E+03 (-0.6713902E+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 = 1702.03486944
-Hartree energ DENC = -7205.25727397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74574520
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00329685
eigenvalues EBANDS = -1143.68626396
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.65424222 eV
energy without entropy = 100.65094538 energy(sigma->0) = 100.65314328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 851
total energy-change (2. order) :-0.1627125E+03 (-0.1622322E+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 = 1702.03486944
-Hartree energ DENC = -7205.25727397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74574520
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01224025
eigenvalues EBANDS = -1306.40770733
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05825776 eV
energy without entropy = -62.07049800 energy(sigma->0) = -62.06233784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4443579E+01 (-0.4410089E+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 = 1702.03486944
-Hartree energ DENC = -7205.25727397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74574520
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01161548
eigenvalues EBANDS = -1310.85066159
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.50183678 eV
energy without entropy = -66.51345226 energy(sigma->0) = -66.50570860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 878
total energy-change (2. order) :-0.9621942E-01 (-0.9611741E-01)
number of electron 75.9999762 magnetization
augmentation part 12.0756295 magnetization
Broyden mixing:
rms(total) = 0.20151E+01 rms(broyden)= 0.20116E+01
rms(prec ) = 0.24504E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7205.25727397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74574520
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1310.94686189
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.59805620 eV
energy without entropy = -66.60965256 energy(sigma->0) = -66.60192165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) : 0.3689992E+01 (-0.6336972E+01)
number of electron 75.9999823 magnetization
augmentation part 10.9835328 magnetization
Broyden mixing:
rms(total) = 0.21489E+01 rms(broyden)= 0.21416E+01
rms(prec ) = 0.28444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4735
0.4735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7306.38238142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56836753
PAW double counting = 6489.29571855 -6504.20120418
entropy T*S EENTRO = -0.02356929
eigenvalues EBANDS = -1209.93236884
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.90806443 eV
energy without entropy = -62.88449513 energy(sigma->0) = -62.90020799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1135769E+01 (-0.7656156E+01)
number of electron 75.9999772 magnetization
augmentation part 11.2935883 magnetization
Broyden mixing:
rms(total) = 0.10421E+01 rms(broyden)= 0.10322E+01
rms(prec ) = 0.13531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8206
1.3229 0.3183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7304.67017030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39131910
PAW double counting = 6906.03069279 -6920.03375286
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -1211.26935428
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.77229586 eV
energy without entropy = -61.78389233 energy(sigma->0) = -61.77616135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.1251892E+01 (-0.1081183E+00)
number of electron 75.9999775 magnetization
augmentation part 11.2112252 magnetization
Broyden mixing:
rms(total) = 0.65391E+00 rms(broyden)= 0.65324E+00
rms(prec ) = 0.93892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1220
0.3401 1.0154 2.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7315.52437131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.12202050
PAW double counting = 7928.04615492 -7941.26070544
entropy T*S EENTRO = 0.01159686
eigenvalues EBANDS = -1200.68247215
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.52040339 eV
energy without entropy = -60.53200025 energy(sigma->0) = -60.52426901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2954669E+00 (-0.1580508E+01)
number of electron 75.9999821 magnetization
augmentation part 11.0029357 magnetization
Broyden mixing:
rms(total) = 0.15804E+01 rms(broyden)= 0.15728E+01
rms(prec ) = 0.23055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8519
1.9811 1.0204 0.3356 0.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7319.20417011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54490460
PAW double counting = 8787.07484981 -8799.32685448
entropy T*S EENTRO = -0.08519729
eigenvalues EBANDS = -1198.58677609
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.81587034 eV
energy without entropy = -60.73067305 energy(sigma->0) = -60.78747124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.1110555E+01 (-0.5839113E-01)
number of electron 75.9999811 magnetization
augmentation part 11.0413452 magnetization
Broyden mixing:
rms(total) = 0.10469E+01 rms(broyden)= 0.10457E+01
rms(prec ) = 0.15400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8056
1.9222 1.1126 0.3503 0.3503 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7319.37433730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59489715
PAW double counting = 8754.92269731 -8767.18914495
entropy T*S EENTRO = -0.10638391
eigenvalues EBANDS = -1197.32041653
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70531501 eV
energy without entropy = -59.59893110 energy(sigma->0) = -59.66985371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3280514E+00 (-0.8248564E+00)
number of electron 75.9999774 magnetization
augmentation part 11.2373786 magnetization
Broyden mixing:
rms(total) = 0.57852E+00 rms(broyden)= 0.56675E+00
rms(prec ) = 0.88741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
2.0856 1.1355 1.1355 0.2957 0.2961 0.2961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7319.51818220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52775783
PAW double counting = 8761.47202698 -8773.66359300
entropy T*S EENTRO = 0.03482107
eigenvalues EBANDS = -1197.65357034
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.03336644 eV
energy without entropy = -60.06818750 energy(sigma->0) = -60.04497346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 851
total energy-change (2. order) : 0.7693026E-01 (-0.2719949E-01)
number of electron 75.9999778 magnetization
augmentation part 11.1980791 magnetization
Broyden mixing:
rms(total) = 0.43000E+00 rms(broyden)= 0.42958E+00
rms(prec ) = 0.65342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8288
2.1750 1.3087 1.0792 0.3001 0.3001 0.3559 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.52191586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60452426
PAW double counting = 8821.36644351 -8833.51412764
entropy T*S EENTRO = 0.04933204
eigenvalues EBANDS = -1195.70806570
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.95643617 eV
energy without entropy = -60.00576821 energy(sigma->0) = -59.97288019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.6113119E-01 (-0.9633255E-03)
number of electron 75.9999778 magnetization
augmentation part 11.1981218 magnetization
Broyden mixing:
rms(total) = 0.43292E+00 rms(broyden)= 0.43290E+00
rms(prec ) = 0.66253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9223
2.1372 1.8414 1.0038 0.7526 0.7526 0.2969 0.2969 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.84382188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64038621
PAW double counting = 8844.67365920 -8856.77256572
entropy T*S EENTRO = 0.04615068
eigenvalues EBANDS = -1195.40648671
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.89530498 eV
energy without entropy = -59.94145566 energy(sigma->0) = -59.91068854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1855132E+00 (-0.1023883E-01)
number of electron 75.9999780 magnetization
augmentation part 11.1871421 magnetization
Broyden mixing:
rms(total) = 0.34052E+00 rms(broyden)= 0.34039E+00
rms(prec ) = 0.52356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8890
2.2217 1.9986 1.0106 0.7527 0.7527 0.2969 0.2969 0.2943 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.85508422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65823235
PAW double counting = 8826.97328503 -8839.02985409
entropy T*S EENTRO = 0.03681839
eigenvalues EBANDS = -1195.26056249
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70979181 eV
energy without entropy = -59.74661020 energy(sigma->0) = -59.72206460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.3479035E-02 (-0.2661809E-01)
number of electron 75.9999797 magnetization
augmentation part 11.1038026 magnetization
Broyden mixing:
rms(total) = 0.41485E+00 rms(broyden)= 0.41063E+00
rms(prec ) = 0.59146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8715
2.2377 2.2377 0.9371 0.7504 0.7504 0.7253 0.2964 0.2958 0.2958 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.82784187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66671736
PAW double counting = 8822.83444349 -8834.87440221
entropy T*S EENTRO = -0.07897253
eigenvalues EBANDS = -1195.19363023
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70631277 eV
energy without entropy = -59.62734024 energy(sigma->0) = -59.67998860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2494926E-03 (-0.4986272E-03)
number of electron 75.9999797 magnetization
augmentation part 11.1057311 magnetization
Broyden mixing:
rms(total) = 0.39303E+00 rms(broyden)= 0.39284E+00
rms(prec ) = 0.57950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8817
2.5213 2.2141 1.0152 0.7764 0.7764 0.7620 0.2930 0.2930 0.4438 0.2914
0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.58346555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65096512
PAW double counting = 8802.27868558 -8814.31608312
entropy T*S EENTRO = -0.08282594
eigenvalues EBANDS = -1195.42121159
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70656227 eV
energy without entropy = -59.62373633 energy(sigma->0) = -59.67895362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) : 0.2128153E-01 (-0.2852084E-02)
number of electron 75.9999792 magnetization
augmentation part 11.1282051 magnetization
Broyden mixing:
rms(total) = 0.19570E+00 rms(broyden)= 0.19516E+00
rms(prec ) = 0.28170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8747
2.5854 2.0766 1.0656 0.9128 0.9128 0.7477 0.7477 0.2941 0.2941 0.2996
0.2797 0.2797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.64261704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65745414
PAW double counting = 8805.07440641 -8817.10712388
entropy T*S EENTRO = -0.06263568
eigenvalues EBANDS = -1195.37213791
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68528074 eV
energy without entropy = -59.62264505 energy(sigma->0) = -59.66440217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 913
total energy-change (2. order) :-0.1609345E-01 (-0.5857781E-02)
number of electron 75.9999784 magnetization
augmentation part 11.1675031 magnetization
Broyden mixing:
rms(total) = 0.16060E+00 rms(broyden)= 0.15783E+00
rms(prec ) = 0.24048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9333
2.7318 1.9280 1.9280 0.9524 0.9524 0.8408 0.8408 0.2942 0.2942 0.4077
0.4077 0.2973 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.61935887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64283842
PAW double counting = 8809.42874782 -8821.46360612
entropy T*S EENTRO = -0.00977322
eigenvalues EBANDS = -1195.44759544
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70137419 eV
energy without entropy = -59.69160096 energy(sigma->0) = -59.69811645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 913
total energy-change (2. order) :-0.1405944E-01 (-0.2775452E-03)
number of electron 75.9999784 magnetization
augmentation part 11.1695710 magnetization
Broyden mixing:
rms(total) = 0.17466E+00 rms(broyden)= 0.17442E+00
rms(prec ) = 0.26264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9227
2.7758 1.9089 1.9089 1.1363 1.1363 0.7443 0.7443 0.5452 0.5452 0.2943
0.2943 0.3029 0.3029 0.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.47081255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62917658
PAW double counting = 8809.45513821 -8821.49368231
entropy T*S EENTRO = -0.01072891
eigenvalues EBANDS = -1195.59189788
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71543362 eV
energy without entropy = -59.70470472 energy(sigma->0) = -59.71185732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) : 0.3132228E-02 (-0.7348346E-04)
number of electron 75.9999784 magnetization
augmentation part 11.1674639 magnetization
Broyden mixing:
rms(total) = 0.15386E+00 rms(broyden)= 0.15384E+00
rms(prec ) = 0.23019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0921
2.6563 2.6563 2.7011 2.0639 1.0378 0.8187 0.8187 0.8059 0.8059 0.4992
0.2942 0.2942 0.3657 0.2977 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.32831463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62384423
PAW double counting = 8809.71527846 -8821.75679569
entropy T*S EENTRO = -0.01845844
eigenvalues EBANDS = -1195.71522855
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71230139 eV
energy without entropy = -59.69384296 energy(sigma->0) = -59.70614858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 947
total energy-change (2. order) :-0.6710350E-03 (-0.1687486E-02)
number of electron 75.9999790 magnetization
augmentation part 11.1402839 magnetization
Broyden mixing:
rms(total) = 0.94233E-01 rms(broyden)= 0.92230E-01
rms(prec ) = 0.13900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1577
3.5976 3.5976 2.3680 1.8826 1.0270 0.8323 0.8323 0.8607 0.8607 0.6046
0.5438 0.2942 0.2942 0.3640 0.2978 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.12536068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61526659
PAW double counting = 8809.45815835 -8821.49982737
entropy T*S EENTRO = -0.06471346
eigenvalues EBANDS = -1195.86386910
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71297243 eV
energy without entropy = -59.64825897 energy(sigma->0) = -59.69140128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.6159817E-02 (-0.1310989E-02)
number of electron 75.9999785 magnetization
augmentation part 11.1627920 magnetization
Broyden mixing:
rms(total) = 0.10390E+00 rms(broyden)= 0.10328E+00
rms(prec ) = 0.15565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1613
4.7372 2.8081 2.0840 2.0840 1.1081 1.1081 0.9962 0.8107 0.8107 0.6847
0.5834 0.2942 0.2942 0.3955 0.3783 0.2978 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.09778951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60782243
PAW double counting = 8810.13125567 -8822.17245976
entropy T*S EENTRO = -0.03085399
eigenvalues EBANDS = -1195.92448031
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71913225 eV
energy without entropy = -59.68827826 energy(sigma->0) = -59.70884758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2239932E-02 (-0.4675969E-03)
number of electron 75.9999788 magnetization
augmentation part 11.1501791 magnetization
Broyden mixing:
rms(total) = 0.13845E-01 rms(broyden)= 0.12268E-01
rms(prec ) = 0.15515E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1287
4.8448 2.7813 1.9296 1.9296 1.1392 1.1154 1.1154 0.8186 0.8186 0.6188
0.6188 0.5577 0.5081 0.2942 0.2942 0.3677 0.2978 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.08162774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60858784
PAW double counting = 8808.17684760 -8820.21740644
entropy T*S EENTRO = -0.05022986
eigenvalues EBANDS = -1195.92043694
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71689231 eV
energy without entropy = -59.66666246 energy(sigma->0) = -59.70014903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.1952205E-02 (-0.1065540E-04)
number of electron 75.9999788 magnetization
augmentation part 11.1501859 magnetization
Broyden mixing:
rms(total) = 0.96698E-02 rms(broyden)= 0.95828E-02
rms(prec ) = 0.12468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
5.4435 2.6550 2.0933 1.9678 1.9678 0.8221 0.8221 0.8945 0.8945 0.9365
0.9365 0.7701 0.5932 0.2942 0.2942 0.4499 0.3689 0.2978 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.09500977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60841662
PAW double counting = 8807.76565164 -8819.80707584
entropy T*S EENTRO = -0.04950189
eigenvalues EBANDS = -1195.90869851
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71884452 eV
energy without entropy = -59.66934263 energy(sigma->0) = -59.70234389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 707
total energy-change (2. order) :-0.5788342E-03 (-0.7502832E-04)
number of electron 75.9999789 magnetization
augmentation part 11.1456762 magnetization
Broyden mixing:
rms(total) = 0.43316E-01 rms(broyden)= 0.43194E-01
rms(prec ) = 0.65212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
5.6268 2.7247 2.7247 2.7034 2.1859 1.2706 1.0043 1.0043 0.8285 0.8285
0.8727 0.8727 0.6415 0.6100 0.2942 0.2942 0.4427 0.3692 0.2978 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.11806532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61034241
PAW double counting = 8808.55496746 -8820.59655860
entropy T*S EENTRO = -0.05472115
eigenvalues EBANDS = -1195.88276138
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71942335 eV
energy without entropy = -59.66470220 energy(sigma->0) = -59.70118297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 715
total energy-change (2. order) : 0.5139989E-03 (-0.2573712E-04)
number of electron 75.9999788 magnetization
augmentation part 11.1489653 magnetization
Broyden mixing:
rms(total) = 0.12942E-01 rms(broyden)= 0.12809E-01
rms(prec ) = 0.19038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
6.4027 3.2299 2.6584 2.6584 1.9855 1.9022 1.1168 1.1168 0.8284 0.8284
0.9670 0.8620 0.8620 0.6942 0.5912 0.2942 0.2942 0.4431 0.3692 0.2978
0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.13901694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61111107
PAW double counting = 8808.91674936 -8820.95896882
entropy T*S EENTRO = -0.04873277
eigenvalues EBANDS = -1195.86742448
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71890935 eV
energy without entropy = -59.67017659 energy(sigma->0) = -59.70266510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.4762346E-03 (-0.2526505E-05)
number of electron 75.9999788 magnetization
augmentation part 11.1495067 magnetization
Broyden mixing:
rms(total) = 0.76340E-02 rms(broyden)= 0.75897E-02
rms(prec ) = 0.11033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
6.7166 3.4688 2.5928 2.5928 2.3315 1.9804 1.0893 1.0893 0.8301 0.8301
0.8743 0.8743 0.9165 0.7543 0.6538 0.6024 0.2942 0.2942 0.4432 0.3692
0.2978 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.14458536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61103339
PAW double counting = 8809.02964505 -8821.07188320
entropy T*S EENTRO = -0.04743787
eigenvalues EBANDS = -1195.86353081
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71938559 eV
energy without entropy = -59.67194772 energy(sigma->0) = -59.70357297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.1124827E-03 (-0.9473965E-06)
number of electron 75.9999788 magnetization
augmentation part 11.1497873 magnetization
Broyden mixing:
rms(total) = 0.50885E-02 rms(broyden)= 0.50756E-02
rms(prec ) = 0.74376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
7.2109 3.5143 2.5468 2.5468 2.3596 2.3596 1.1825 1.1825 1.0613 1.0613
0.8294 0.8294 0.8648 0.8648 0.7651 0.6807 0.5967 0.2942 0.2942 0.4432
0.3692 0.2978 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.14294309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61082184
PAW double counting = 8809.15337630 -8821.19547712
entropy T*S EENTRO = -0.04716407
eigenvalues EBANDS = -1195.86548516
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71949807 eV
energy without entropy = -59.67233400 energy(sigma->0) = -59.70377671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2895269E-04 (-0.2357805E-05)
number of electron 75.9999788 magnetization
augmentation part 11.1505552 magnetization
Broyden mixing:
rms(total) = 0.18905E-02 rms(broyden)= 0.17979E-02
rms(prec ) = 0.26042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
7.5972 3.6829 2.6047 2.6047 2.7175 2.0543 1.4727 1.4727 0.8298 0.8298
0.8793 0.8793 0.9629 0.9629 0.8454 0.8454 0.2942 0.2942 0.6770 0.5981
0.2978 0.2662 0.3692 0.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.14026078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61058768
PAW double counting = 8809.06719796 -8821.10919555
entropy T*S EENTRO = -0.04624782
eigenvalues EBANDS = -1195.86898174
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71952702 eV
energy without entropy = -59.67327920 energy(sigma->0) = -59.70411108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.2339742E-04 (-0.1292471E-06)
number of electron 75.9999788 magnetization
augmentation part 11.1504821 magnetization
Broyden mixing:
rms(total) = 0.10105E-02 rms(broyden)= 0.10066E-02
rms(prec ) = 0.14412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
7.7139 3.6149 2.6296 2.6296 2.7580 1.8393 1.6528 1.6528 0.8296 0.8296
1.0162 0.8968 0.8968 0.9075 0.9075 0.8149 0.8149 0.6770 0.2942 0.2942
0.5966 0.2978 0.2662 0.3692 0.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.13884682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61056221
PAW double counting = 8809.02192806 -8821.06391947
entropy T*S EENTRO = -0.04643527
eigenvalues EBANDS = -1195.87021237
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71955042 eV
energy without entropy = -59.67311515 energy(sigma->0) = -59.70407200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) :-0.5897345E-05 (-0.2746208E-07)
number of electron 75.9999788 magnetization
augmentation part 11.1504821 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.03486944
-Hartree energ DENC = -7321.13832447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61058373
PAW double counting = 8809.02656108 -8821.06857675
entropy T*S EENTRO = -0.04657190
eigenvalues EBANDS = -1195.87060124
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71955632 eV
energy without entropy = -59.67298442 energy(sigma->0) = -59.70403235
--------------------------------------------------------------------------------------------------------
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 -96.7072 2 -95.7837 3 -77.5138 4 -86.7566 5 -86.6571
6 -86.5101 7 -85.1248 8 -85.2099 9 -88.6959 10 -85.2145
11 -85.8901 12 -83.3354
E-fermi : -7.2030 XC(G=0): -2.2061 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4775 2.00000
2 -31.2928 2.00000
3 -30.6971 2.00000
4 -30.5078 2.00000
5 -30.2522 2.00000
6 -29.5230 2.00000
7 -29.1609 2.00000
8 -28.9864 2.00000
9 -26.1534 2.00000
10 -21.0001 2.00000
11 -15.3412 2.00000
12 -13.9471 2.00000
13 -13.8845 2.00000
14 -13.5337 2.00000
15 -13.2784 2.00000
16 -12.8506 2.00000
17 -12.6961 2.00000
18 -12.0731 2.00000
19 -11.8084 2.00000
20 -11.6661 2.00000
21 -11.6124 2.00000
22 -11.4729 2.00000
23 -11.4358 2.00000
24 -11.0276 2.00000
25 -10.8633 2.00000
26 -10.6580 2.00000
27 -10.5122 2.00000
28 -10.4427 2.00000
29 -10.1771 2.00000
30 -10.0961 2.00000
31 -9.9275 2.00000
32 -9.2534 2.00000
33 -9.1986 2.00000
34 -8.9822 2.00000
35 -7.9610 2.00000
36 -7.5456 2.03595
37 -7.3360 1.89415
38 -7.2950 1.69482
39 -7.1190 0.35415
40 -1.5840 0.00000
41 -1.1597 0.00000
42 -0.0931 0.00000
43 0.8305 0.00000
44 1.0002 0.00000
45 1.1718 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.4787 2.00000
2 -31.2943 2.00000
3 -30.6984 2.00000
4 -30.5089 2.00000
5 -30.2533 2.00000
6 -29.5242 2.00000
7 -29.1623 2.00000
8 -28.9881 2.00000
9 -26.1548 2.00000
10 -21.0006 2.00000
11 -15.3418 2.00000
12 -13.9481 2.00000
13 -13.8853 2.00000
14 -13.5346 2.00000
15 -13.2791 2.00000
16 -12.8517 2.00000
17 -12.6972 2.00000
18 -12.0743 2.00000
19 -11.8093 2.00000
20 -11.6673 2.00000
21 -11.6136 2.00000
22 -11.4746 2.00000
23 -11.4370 2.00000
24 -11.0291 2.00000
25 -10.8646 2.00000
26 -10.6594 2.00000
27 -10.5136 2.00000
28 -10.4442 2.00000
29 -10.1779 2.00000
30 -10.0977 2.00000
31 -9.9288 2.00000
32 -9.2553 2.00000
33 -9.2003 2.00000
34 -8.9840 2.00000
35 -7.9626 2.00000
36 -7.5474 2.03517
37 -7.3375 1.89976
38 -7.2967 1.70461
39 -7.1207 0.36457
40 -1.6025 0.00000
41 -1.1220 0.00000
42 -0.0772 0.00000
43 0.7312 0.00000
44 0.8911 0.00000
45 1.2945 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.4788 2.00000
2 -31.2939 2.00000
3 -30.6984 2.00000
4 -30.5094 2.00000
5 -30.2533 2.00000
6 -29.5244 2.00000
7 -29.1622 2.00000
8 -28.9880 2.00000
9 -26.1549 2.00000
10 -21.0005 2.00000
11 -15.3420 2.00000
12 -13.9471 2.00000
13 -13.8855 2.00000
14 -13.5365 2.00000
15 -13.2793 2.00000
16 -12.8507 2.00000
17 -12.6974 2.00000
18 -12.0738 2.00000
19 -11.8112 2.00000
20 -11.6695 2.00000
21 -11.6084 2.00000
22 -11.4734 2.00000
23 -11.4370 2.00000
24 -11.0284 2.00000
25 -10.8652 2.00000
26 -10.6660 2.00000
27 -10.5126 2.00000
28 -10.4445 2.00000
29 -10.1767 2.00000
30 -10.0984 2.00000
31 -9.9258 2.00000
32 -9.2549 2.00000
33 -9.1998 2.00000
34 -8.9845 2.00000
35 -7.9638 2.00000
36 -7.5473 2.03521
37 -7.3375 1.89978
38 -7.2961 1.70127
39 -7.1214 0.36937
40 -1.5822 0.00000
41 -1.0256 0.00000
42 -0.3986 0.00000
43 0.9719 0.00000
44 1.1112 0.00000
45 1.3801 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.4787 2.00000
2 -31.2944 2.00000
3 -30.6983 2.00000
4 -30.5090 2.00000
5 -30.2537 2.00000
6 -29.5243 2.00000
7 -29.1622 2.00000
8 -28.9876 2.00000
9 -26.1549 2.00000
10 -21.0005 2.00000
11 -15.3420 2.00000
12 -13.9479 2.00000
13 -13.8852 2.00000
14 -13.5346 2.00000
15 -13.2795 2.00000
16 -12.8514 2.00000
17 -12.6972 2.00000
18 -12.0742 2.00000
19 -11.8094 2.00000
20 -11.6672 2.00000
21 -11.6138 2.00000
22 -11.4742 2.00000
23 -11.4372 2.00000
24 -11.0290 2.00000
25 -10.8649 2.00000
26 -10.6589 2.00000
27 -10.5138 2.00000
28 -10.4443 2.00000
29 -10.1784 2.00000
30 -10.0973 2.00000
31 -9.9291 2.00000
32 -9.2553 2.00000
33 -9.2003 2.00000
34 -8.9837 2.00000
35 -7.9628 2.00000
36 -7.5472 2.03528
37 -7.3375 1.90009
38 -7.2966 1.70406
39 -7.1214 0.36930
40 -1.5867 0.00000
41 -1.1295 0.00000
42 -0.0759 0.00000
43 0.5882 0.00000
44 1.0029 0.00000
45 1.2967 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.4787 2.00000
2 -31.2942 2.00000
3 -30.6983 2.00000
4 -30.5089 2.00000
5 -30.2533 2.00000
6 -29.5245 2.00000
7 -29.1620 2.00000
8 -28.9878 2.00000
9 -26.1547 2.00000
10 -21.0004 2.00000
11 -15.3421 2.00000
12 -13.9470 2.00000
13 -13.8855 2.00000
14 -13.5366 2.00000
15 -13.2794 2.00000
16 -12.8504 2.00000
17 -12.6970 2.00000
18 -12.0736 2.00000
19 -11.8111 2.00000
20 -11.6694 2.00000
21 -11.6083 2.00000
22 -11.4736 2.00000
23 -11.4376 2.00000
24 -11.0284 2.00000
25 -10.8648 2.00000
26 -10.6657 2.00000
27 -10.5126 2.00000
28 -10.4441 2.00000
29 -10.1763 2.00000
30 -10.0980 2.00000
31 -9.9260 2.00000
32 -9.2550 2.00000
33 -9.1997 2.00000
34 -8.9847 2.00000
35 -7.9635 2.00000
36 -7.5476 2.03508
37 -7.3375 1.89995
38 -7.2961 1.70124
39 -7.1212 0.36769
40 -1.5967 0.00000
41 -0.9939 0.00000
42 -0.3581 0.00000
43 0.9227 0.00000
44 1.0147 0.00000
45 1.2412 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.4786 2.00000
2 -31.2939 2.00000
3 -30.6985 2.00000
4 -30.5091 2.00000
5 -30.2535 2.00000
6 -29.5241 2.00000
7 -29.1623 2.00000
8 -28.9876 2.00000
9 -26.1548 2.00000
10 -21.0005 2.00000
11 -15.3420 2.00000
12 -13.9470 2.00000
13 -13.8855 2.00000
14 -13.5362 2.00000
15 -13.2793 2.00000
16 -12.8503 2.00000
17 -12.6973 2.00000
18 -12.0738 2.00000
19 -11.8110 2.00000
20 -11.6698 2.00000
21 -11.6077 2.00000
22 -11.4733 2.00000
23 -11.4372 2.00000
24 -11.0289 2.00000
25 -10.8648 2.00000
26 -10.6659 2.00000
27 -10.5126 2.00000
28 -10.4444 2.00000
29 -10.1766 2.00000
30 -10.0981 2.00000
31 -9.9258 2.00000
32 -9.2550 2.00000
33 -9.1998 2.00000
34 -8.9848 2.00000
35 -7.9638 2.00000
36 -7.5475 2.03514
37 -7.3374 1.89944
38 -7.2960 1.70091
39 -7.1214 0.36917
40 -1.5823 0.00000
41 -0.9992 0.00000
42 -0.3640 0.00000
43 0.7598 0.00000
44 1.1763 0.00000
45 1.2389 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.4786 2.00000
2 -31.2941 2.00000
3 -30.6985 2.00000
4 -30.5089 2.00000
5 -30.2538 2.00000
6 -29.5241 2.00000
7 -29.1619 2.00000
8 -28.9879 2.00000
9 -26.1548 2.00000
10 -21.0006 2.00000
11 -15.3419 2.00000
12 -13.9479 2.00000
13 -13.8851 2.00000
14 -13.5345 2.00000
15 -13.2793 2.00000
16 -12.8515 2.00000
17 -12.6972 2.00000
18 -12.0741 2.00000
19 -11.8094 2.00000
20 -11.6669 2.00000
21 -11.6138 2.00000
22 -11.4744 2.00000
23 -11.4370 2.00000
24 -11.0291 2.00000
25 -10.8647 2.00000
26 -10.6589 2.00000
27 -10.5139 2.00000
28 -10.4447 2.00000
29 -10.1781 2.00000
30 -10.0972 2.00000
31 -9.9290 2.00000
32 -9.2550 2.00000
33 -9.1998 2.00000
34 -8.9836 2.00000
35 -7.9628 2.00000
36 -7.5472 2.03526
37 -7.3374 1.89952
38 -7.2966 1.70440
39 -7.1214 0.36914
40 -1.6010 0.00000
41 -1.0943 0.00000
42 -0.0605 0.00000
43 0.6863 0.00000
44 0.8771 0.00000
45 1.1797 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.4777 2.00000
2 -31.2932 2.00000
3 -30.6973 2.00000
4 -30.5079 2.00000
5 -30.2525 2.00000
6 -29.5230 2.00000
7 -29.1611 2.00000
8 -28.9868 2.00000
9 -26.1536 2.00000
10 -21.0002 2.00000
11 -15.3414 2.00000
12 -13.9463 2.00000
13 -13.8850 2.00000
14 -13.5354 2.00000
15 -13.2783 2.00000
16 -12.8494 2.00000
17 -12.6964 2.00000
18 -12.0732 2.00000
19 -11.8104 2.00000
20 -11.6686 2.00000
21 -11.6072 2.00000
22 -11.4728 2.00000
23 -11.4363 2.00000
24 -11.0275 2.00000
25 -10.8639 2.00000
26 -10.6650 2.00000
27 -10.5116 2.00000
28 -10.4431 2.00000
29 -10.1752 2.00000
30 -10.0975 2.00000
31 -9.9249 2.00000
32 -9.2536 2.00000
33 -9.1983 2.00000
34 -8.9833 2.00000
35 -7.9627 2.00000
36 -7.5465 2.03558
37 -7.3362 1.89517
38 -7.2949 1.69408
39 -7.1201 0.36068
40 -1.5935 0.00000
41 -0.9694 0.00000
42 -0.3274 0.00000
43 0.8302 0.00000
44 1.0809 0.00000
45 1.2943 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
19.965 27.864 0.003 -0.001 -0.002 0.005 -0.003 -0.004
27.864 38.894 0.004 -0.002 -0.003 0.007 -0.004 -0.005
0.003 0.004 4.395 -0.000 0.002 8.202 -0.001 0.004
-0.001 -0.002 -0.000 4.399 -0.000 -0.001 8.208 -0.000
-0.002 -0.003 0.002 -0.000 4.396 0.004 -0.000 8.204
0.005 0.007 8.202 -0.001 0.004 15.316 -0.001 0.007
-0.003 -0.004 -0.001 8.208 -0.000 -0.001 15.328 -0.000
-0.004 -0.005 0.004 -0.000 8.204 0.007 -0.000 15.321
total augmentation occupancy for first ion, spin component: 1
12.676 -6.893 1.459 -0.118 -0.660 -0.590 0.051 0.266
-6.893 4.003 -0.975 0.075 0.467 0.370 -0.034 -0.172
1.459 -0.975 4.728 -0.108 0.909 -1.499 0.042 -0.395
-0.118 0.075 -0.108 6.780 -0.011 0.042 -2.354 0.006
-0.660 0.467 0.909 -0.011 5.874 -0.396 0.006 -1.967
-0.590 0.370 -1.499 0.042 -0.396 0.507 -0.016 0.163
0.051 -0.034 0.042 -2.354 0.006 -0.016 0.854 -0.003
0.266 -0.172 -0.395 0.006 -1.967 0.163 -0.003 0.694
------------------------ 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 62.63009 2952.90656 -1313.50645 50.87995 56.35963 -263.76105
Hartree 1926.31876 4704.47895 690.32444 -23.30321 84.97303 -169.90093
E(xc) -406.91796 -407.60336 -407.81914 0.11637 -0.13305 -0.42545
Local -3069.15565 -8762.34720 -458.36372 -6.72170 -142.79172 418.52035
n-local -307.14601 -307.10217 -300.39966 2.84311 0.70644 0.00095
augment 150.67975 152.77310 149.66351 -2.49305 0.45418 1.63769
Kinetic 1609.92455 1636.18558 1609.54678 -20.26252 0.08092 13.72154
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.5878229 -10.6299059 -10.4755953 1.0589469 -0.3505732 -0.2069115
in kB -21.7701018 -17.0309943 -16.7837613 1.6966207 -0.5616804 -0.3315089
external PRESSURE = -18.5282858 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
-----------------------------------------------------------------------------------------------
0.310E+02 -.271E+02 -.156E+02 -.304E+02 0.274E+02 0.156E+02 -.997E+00 -.736E+00 0.495E+00 0.183E-02 -.220E-02 0.269E-03
-.340E+01 0.675E+02 0.488E+01 -.351E+01 -.682E+02 -.433E+01 0.713E+01 0.612E+00 -.580E+00 -.181E-02 0.269E-02 -.508E-03
0.589E+01 0.415E+02 -.195E+03 -.186E+02 -.677E+02 0.217E+03 0.127E+02 0.263E+02 -.225E+02 -.512E-03 0.121E-02 -.147E-02
0.324E+02 -.176E+03 0.357E+03 -.280E+02 0.196E+03 -.406E+03 -.440E+01 -.199E+02 0.485E+02 0.105E-02 -.263E-02 0.139E-02
-.909E+02 -.214E+03 -.301E+03 0.110E+03 0.245E+03 0.337E+03 -.188E+02 -.312E+02 -.360E+02 0.613E-03 -.395E-02 -.952E-03
0.388E+03 -.413E+02 -.103E+03 -.436E+03 0.283E+02 0.114E+03 0.489E+02 0.131E+02 -.116E+02 0.304E-02 -.109E-02 -.163E-03
0.340E+03 -.437E+02 -.176E+03 -.369E+03 0.712E+02 0.194E+03 0.298E+02 -.277E+02 -.178E+02 0.212E-02 0.324E-02 -.840E-03
-.164E+02 0.214E+03 -.352E+03 0.261E+02 -.241E+03 0.392E+03 -.960E+01 0.274E+02 -.393E+02 -.396E-02 0.859E-03 0.191E-02
-.467E+03 -.123E+03 0.107E+03 0.513E+03 0.134E+03 -.131E+03 -.460E+02 -.112E+02 0.239E+02 -.811E-02 -.122E-02 0.347E-02
0.249E+03 0.220E+03 0.278E+03 -.276E+03 -.246E+03 -.309E+03 0.274E+02 0.260E+02 0.310E+02 -.805E-03 0.148E-02 -.533E-03
-.124E+03 -.488E+02 0.365E+03 0.147E+03 0.731E+02 -.393E+03 -.231E+02 -.240E+02 0.277E+02 -.415E-02 0.705E-02 0.129E-03
-.356E+03 0.149E+03 0.268E+02 0.367E+03 -.152E+03 -.268E+02 -.116E+02 0.239E+01 -.680E-01 -.835E-03 0.184E-02 -.845E-04
-----------------------------------------------------------------------------------------------
-.115E+02 0.190E+02 -.377E+01 0.114E-12 -.142E-12 0.497E-13 0.115E+02 -.190E+02 0.378E+01 -.115E-01 0.728E-02 0.261E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.08215 7.70776 5.42402 -0.399957 -0.424168 0.535065
3.27652 3.50498 5.05005 0.219899 -0.100072 -0.032988
4.22862 6.24819 5.63245 -0.005105 0.199801 0.040960
3.21907 8.29248 3.97926 -0.000025 0.172427 -0.346623
3.67406 8.66725 6.53452 -0.023742 0.078908 -0.066964
1.58645 7.32148 5.77600 0.478705 0.096266 -0.133805
2.24776 4.59243 5.68281 0.132306 -0.179450 -0.073059
3.56261 2.61721 6.33679 0.009596 -0.009954 0.098916
5.35434 6.65404 5.00202 0.186471 0.070901 0.019808
2.40615 2.63434 4.03906 0.339432 -0.182191 0.053707
4.06540 4.53301 4.06111 -0.072294 0.282712 0.021771
5.54091 2.95435 4.95461 -0.865287 -0.005180 -0.116790
-----------------------------------------------------------------------------------
total drift: -0.030122 -0.015099 0.014472
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.7195563192 eV
energy without entropy= -59.6729844204 energy(sigma->0) = -59.70403235
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.635 0.938 0.486 2.059
2 0.596 0.893 0.501 1.989
3 1.100 1.770 0.029 2.899
4 1.477 3.747 0.007 5.231
5 1.478 3.738 0.006 5.222
6 1.478 3.737 0.006 5.221
7 1.473 3.750 0.005 5.228
8 1.477 3.744 0.006 5.227
9 1.498 3.628 0.015 5.141
10 1.474 3.750 0.006 5.229
11 1.482 3.721 0.005 5.208
12 1.490 3.596 0.001 5.087
--------------------------------------------------
tot 15.66 37.01 1.07 53.74
total amount of memory used by VASP MPI-rank0 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. 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): 205.421
User time (sec): 204.234
System time (sec): 1.188
Elapsed time (sec): 205.972
Maximum memory used (kb): 920608.
Average memory used (kb): N/A
Minor page faults: 221097
Major page faults: 0
Voluntary context switches: 4346