./iterations/neb0_image04_iter83_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 03:41:04
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 0.299 0.756 0.541- 6 1.57 5 1.58 4 1.58 3 1.84
2 0.318 0.397 0.510- 8 1.59 10 1.61 11 1.64 7 1.65 3 2.07
3 0.383 0.593 0.530- 9 1.37 1 1.84 2 2.07
4 0.319 0.823 0.399- 1 1.58
5 0.379 0.833 0.653- 1 1.58
6 0.146 0.742 0.577- 1 1.57
7 0.199 0.478 0.591- 2 1.65
8 0.366 0.297 0.625- 2 1.59
9 0.515 0.623 0.510- 3 1.37
10 0.222 0.329 0.401- 2 1.61
11 0.449 0.401 0.412- 2 1.64
12 0.629 0.300 0.497-
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)
0.298746710 0.756068950 0.541006170
0.318254030 0.397389050 0.510389610
0.383329150 0.593256300 0.530369710
0.318624060 0.822566690 0.399066730
0.378770720 0.832861610 0.653251190
0.146276210 0.741560370 0.576769700
0.199030470 0.477618180 0.590672090
0.365664510 0.297398400 0.624935260
0.515307270 0.623386110 0.510358100
0.222471330 0.329168310 0.401044590
0.449361570 0.401326180 0.412291880
0.628567710 0.300151660 0.497115680
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)
0.29874671 0.75606895 0.54100617
0.31825403 0.39738905 0.51038961
0.38332915 0.59325630 0.53036971
0.31862406 0.82256669 0.39906673
0.37877072 0.83286161 0.65325119
0.14627621 0.74156037 0.57676970
0.19903047 0.47761818 0.59067209
0.36566451 0.29739840 0.62493526
0.51530727 0.62338611 0.51035810
0.22247133 0.32916831 0.40104459
0.44936157 0.40132618 0.41229188
0.62856771 0.30015166 0.49711568
position of ions in cartesian coordinates (Angst):
2.98746710 7.56068950 5.41006170
3.18254030 3.97389050 5.10389610
3.83329150 5.93256300 5.30369710
3.18624060 8.22566690 3.99066730
3.78770720 8.32861610 6.53251190
1.46276210 7.41560370 5.76769700
1.99030470 4.77618180 5.90672090
3.65664510 2.97398400 6.24935260
5.15307270 6.23386110 5.10358100
2.22471330 3.29168310 4.01044590
4.49361570 4.01326180 4.12291880
6.28567710 3.00151660 4.97115680
--------------------------------------------------------------------------------------------------------
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 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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 4052 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.7944734E+03 (-0.2589101E+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 = 1718.55097601
-Hartree energ DENC = -7221.01101072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06108339
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00489944
eigenvalues EBANDS = -450.93664724
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.47337067 eV
energy without entropy = 794.47827010 energy(sigma->0) = 794.47500381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6922581E+03 (-0.6731544E+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 = 1718.55097601
-Hartree energ DENC = -7221.01101072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06108339
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00935464
eigenvalues EBANDS = -1143.19031168
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.21525102 eV
energy without entropy = 102.22460566 energy(sigma->0) = 102.21836923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.1633208E+03 (-0.1626331E+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 = 1718.55097601
-Hartree energ DENC = -7221.01101072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06108339
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00145096
eigenvalues EBANDS = -1306.52195811
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.10558981 eV
energy without entropy = -61.10704077 energy(sigma->0) = -61.10607347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4788578E+01 (-0.4774494E+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 = 1718.55097601
-Hartree energ DENC = -7221.01101072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06108339
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01161343
eigenvalues EBANDS = -1311.32069907
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.89416830 eV
energy without entropy = -65.90578173 energy(sigma->0) = -65.89803944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7788335E-01 (-0.7776922E-01)
number of electron 76.0000301 magnetization
augmentation part 12.0976749 magnetization
Broyden mixing:
rms(total) = 0.20613E+01 rms(broyden)= 0.20572E+01
rms(prec ) = 0.26094E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7221.01101072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06108339
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -1311.39856526
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.97205165 eV
energy without entropy = -65.98364792 energy(sigma->0) = -65.97591707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.6777425E+00 (-0.1214757E+02)
number of electron 76.0000289 magnetization
augmentation part 10.9920593 magnetization
Broyden mixing:
rms(total) = 0.21279E+01 rms(broyden)= 0.21194E+01
rms(prec ) = 0.27388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4872
0.4872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7319.67046332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01728511
PAW double counting = 6494.52009416 -6509.50078014
entropy T*S EENTRO = -0.00366552
eigenvalues EBANDS = -1215.94025925
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.29430915 eV
energy without entropy = -65.29064363 energy(sigma->0) = -65.29308731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 955
total energy-change (2. order) : 0.5849931E+01 (-0.2155739E+01)
number of electron 76.0000279 magnetization
augmentation part 11.2775013 magnetization
Broyden mixing:
rms(total) = 0.10193E+01 rms(broyden)= 0.10088E+01
rms(prec ) = 0.13811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8107
1.2663 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7318.22588818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.72762130
PAW double counting = 6953.46573433 -6967.43959818
entropy T*S EENTRO = 0.02388413
eigenvalues EBANDS = -1212.27961108
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44437788 eV
energy without entropy = -59.46826201 energy(sigma->0) = -59.45233926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1094246E+01 (-0.2852115E+01)
number of electron 76.0000292 magnetization
augmentation part 11.0427239 magnetization
Broyden mixing:
rms(total) = 0.13676E+01 rms(broyden)= 0.13613E+01
rms(prec ) = 0.19330E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6676
1.2551 0.5155 0.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7324.64630953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32116672
PAW double counting = 7893.00573564 -7906.18173387
entropy T*S EENTRO = -0.13174153
eigenvalues EBANDS = -1208.18922109
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53862386 eV
energy without entropy = -60.40688233 energy(sigma->0) = -60.49471001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1607021E+01 (-0.3242469E+00)
number of electron 76.0000283 magnetization
augmentation part 11.0870153 magnetization
Broyden mixing:
rms(total) = 0.81193E+00 rms(broyden)= 0.79669E+00
rms(prec ) = 0.98488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
1.5537 1.1606 0.3204 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7326.38623552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35408582
PAW double counting = 8050.98588523 -8063.93421598
entropy T*S EENTRO = 0.03858507
eigenvalues EBANDS = -1205.27318751
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93160309 eV
energy without entropy = -58.97018816 energy(sigma->0) = -58.94446478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1199553E+01 (-0.2005660E+01)
number of electron 76.0000284 magnetization
augmentation part 11.3211211 magnetization
Broyden mixing:
rms(total) = 0.95080E+00 rms(broyden)= 0.94239E+00
rms(prec ) = 0.14267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7929
1.9979 0.8838 0.5821 0.2503 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7327.86759235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36296564
PAW double counting = 8482.06127212 -8494.45387477
entropy T*S EENTRO = 0.01278385
eigenvalues EBANDS = -1205.53019020
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13115591 eV
energy without entropy = -60.14393976 energy(sigma->0) = -60.13541719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) : 0.8116268E+00 (-0.4747234E-01)
number of electron 76.0000282 magnetization
augmentation part 11.2739156 magnetization
Broyden mixing:
rms(total) = 0.80855E+00 rms(broyden)= 0.80841E+00
rms(prec ) = 0.12478E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8713
2.1577 1.0722 0.7377 0.7377 0.2612 0.2612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7331.62380016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63199134
PAW double counting = 8744.73735544 -8757.02371826
entropy T*S EENTRO = 0.04011793
eigenvalues EBANDS = -1201.36495521
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.31952912 eV
energy without entropy = -59.35964705 energy(sigma->0) = -59.33290176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4327680E-01 (-0.9570423E+00)
number of electron 76.0000291 magnetization
augmentation part 11.0418732 magnetization
Broyden mixing:
rms(total) = 0.96481E+00 rms(broyden)= 0.95691E+00
rms(prec ) = 0.14389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8260
2.1625 1.2481 0.8240 0.4916 0.4916 0.2445 0.3194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7332.55178967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79984136
PAW double counting = 8851.20825885 -8863.38701802
entropy T*S EENTRO = -0.10539045
eigenvalues EBANDS = -1200.52363418
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.27625232 eV
energy without entropy = -59.17086186 energy(sigma->0) = -59.24112217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.3714532E+00 (-0.2476626E+00)
number of electron 76.0000279 magnetization
augmentation part 11.1925658 magnetization
Broyden mixing:
rms(total) = 0.38951E+00 rms(broyden)= 0.38397E+00
rms(prec ) = 0.58571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
2.3849 1.2992 1.0704 0.5920 0.5920 0.2377 0.3101 0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.63972494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80119881
PAW double counting = 8847.50915284 -8859.65907110
entropy T*S EENTRO = 0.03277732
eigenvalues EBANDS = -1199.23261186
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90479914 eV
energy without entropy = -58.93757646 energy(sigma->0) = -58.91572491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 981
total energy-change (2. order) :-0.8452090E-02 (-0.5701253E-02)
number of electron 76.0000282 magnetization
augmentation part 11.1708016 magnetization
Broyden mixing:
rms(total) = 0.17927E+00 rms(broyden)= 0.17899E+00
rms(prec ) = 0.27399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8542
2.3737 1.6252 1.0267 0.6631 0.6631 0.2393 0.4196 0.3387 0.3387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7334.07291335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81106411
PAW double counting = 8873.52658650 -8885.63752649
entropy T*S EENTRO = -0.01489105
eigenvalues EBANDS = -1198.80905075
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91325123 eV
energy without entropy = -58.89836018 energy(sigma->0) = -58.90828755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1046310E+00 (-0.4569359E-01)
number of electron 76.0000280 magnetization
augmentation part 11.2458579 magnetization
Broyden mixing:
rms(total) = 0.67358E+00 rms(broyden)= 0.67234E+00
rms(prec ) = 0.10407E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8480
2.2362 2.0310 0.9196 0.5740 0.5740 0.6480 0.6480 0.2373 0.3060 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.86880946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77633258
PAW double counting = 8843.96247449 -8856.05753906
entropy T*S EENTRO = 0.06525759
eigenvalues EBANDS = -1199.17907815
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.01788221 eV
energy without entropy = -59.08313980 energy(sigma->0) = -59.03963474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) : 0.1041430E+00 (-0.7229788E-02)
number of electron 76.0000281 magnetization
augmentation part 11.2145112 magnetization
Broyden mixing:
rms(total) = 0.43766E+00 rms(broyden)= 0.43756E+00
rms(prec ) = 0.67612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8735
2.2790 2.2790 1.0055 0.8147 0.8147 0.5713 0.5713 0.2380 0.4043 0.3155
0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.59844004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79255687
PAW double counting = 8828.17290350 -8840.25689525
entropy T*S EENTRO = 0.01475871
eigenvalues EBANDS = -1199.32210276
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91373918 eV
energy without entropy = -58.92849789 energy(sigma->0) = -58.91865875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.1895384E-01 (-0.8684161E-02)
number of electron 76.0000284 magnetization
augmentation part 11.1730399 magnetization
Broyden mixing:
rms(total) = 0.12260E+00 rms(broyden)= 0.12015E+00
rms(prec ) = 0.17290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
2.4737 2.1735 1.0384 1.0384 1.0205 0.5669 0.5669 0.6730 0.5539 0.2379
0.3137 0.3137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.42902946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78665121
PAW double counting = 8819.64547664 -8831.71265164
entropy T*S EENTRO = -0.04393805
eigenvalues EBANDS = -1199.42477385
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89478535 eV
energy without entropy = -58.85084730 energy(sigma->0) = -58.88013933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 851
total energy-change (2. order) :-0.2262685E-01 (-0.1422893E-02)
number of electron 76.0000284 magnetization
augmentation part 11.1598159 magnetization
Broyden mixing:
rms(total) = 0.33913E-01 rms(broyden)= 0.31398E-01
rms(prec ) = 0.38170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9404
2.6167 1.8298 1.8298 0.9908 0.9908 0.9878 0.5800 0.5800 0.4773 0.4773
0.2379 0.3138 0.3138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.46564383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77536363
PAW double counting = 8821.22637360 -8833.29294056
entropy T*S EENTRO = -0.05170149
eigenvalues EBANDS = -1199.39234335
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91741220 eV
energy without entropy = -58.86571070 energy(sigma->0) = -58.90017837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.9753945E-02 (-0.1335367E-03)
number of electron 76.0000284 magnetization
augmentation part 11.1601123 magnetization
Broyden mixing:
rms(total) = 0.21069E-01 rms(broyden)= 0.20605E-01
rms(prec ) = 0.32131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9496
2.6899 2.0191 2.0191 0.9990 0.9990 1.0150 0.5792 0.5792 0.2379 0.3138
0.3138 0.5533 0.4878 0.4878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.47450280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76896201
PAW double counting = 8825.27074201 -8837.34094108
entropy T*S EENTRO = -0.04920439
eigenvalues EBANDS = -1199.38570170
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92716614 eV
energy without entropy = -58.87796175 energy(sigma->0) = -58.91076468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) :-0.3649876E-02 (-0.1553534E-03)
number of electron 76.0000284 magnetization
augmentation part 11.1621443 magnetization
Broyden mixing:
rms(total) = 0.26599E-01 rms(broyden)= 0.26568E-01
rms(prec ) = 0.39901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0506
3.5818 2.4306 2.1896 1.0574 1.0574 0.9935 0.5788 0.5788 0.7455 0.7455
0.2379 0.3138 0.3138 0.5063 0.4275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.33796836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75939383
PAW double counting = 8823.25772810 -8835.33135478
entropy T*S EENTRO = -0.05095999
eigenvalues EBANDS = -1199.51113461
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93081602 eV
energy without entropy = -58.87985603 energy(sigma->0) = -58.91382935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) :-0.2186048E-02 (-0.1145383E-02)
number of electron 76.0000285 magnetization
augmentation part 11.1484762 magnetization
Broyden mixing:
rms(total) = 0.81269E-01 rms(broyden)= 0.80925E-01
rms(prec ) = 0.12508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0232
3.7181 2.5082 2.2335 1.0152 1.0152 1.0471 0.8186 0.5775 0.5775 0.6137
0.5576 0.2379 0.3137 0.3137 0.4120 0.4120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.25455724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75643391
PAW double counting = 8823.86204349 -8835.93907594
entropy T*S EENTRO = -0.06150877
eigenvalues EBANDS = -1199.57981731
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93300207 eV
energy without entropy = -58.87149329 energy(sigma->0) = -58.91249914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1434372E-02 (-0.2657540E-03)
number of electron 76.0000285 magnetization
augmentation part 11.1548736 magnetization
Broyden mixing:
rms(total) = 0.26375E-01 rms(broyden)= 0.26257E-01
rms(prec ) = 0.39236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0583
3.7945 2.6722 2.2376 1.5480 0.9299 0.9299 0.9728 0.7644 0.7644 0.5758
0.5758 0.2379 0.3138 0.3138 0.4814 0.4730 0.4060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.28914180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75664633
PAW double counting = 8825.50564907 -8837.58448206
entropy T*S EENTRO = -0.05438116
eigenvalues EBANDS = -1199.54933786
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93156769 eV
energy without entropy = -58.87718653 energy(sigma->0) = -58.91344064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1079954E-02 (-0.1225554E-03)
number of electron 76.0000284 magnetization
augmentation part 11.1589289 magnetization
Broyden mixing:
rms(total) = 0.98845E-02 rms(broyden)= 0.94882E-02
rms(prec ) = 0.14372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1102
4.6363 2.6077 2.0970 2.0970 1.0339 0.9256 0.9256 0.8446 0.8446 0.5762
0.5762 0.6101 0.2379 0.3138 0.3138 0.5148 0.4144 0.4144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.30769134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75584181
PAW double counting = 8827.42863253 -8839.50760723
entropy T*S EENTRO = -0.05044165
eigenvalues EBANDS = -1199.53486156
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93264765 eV
energy without entropy = -58.88220600 energy(sigma->0) = -58.91583376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8712702E-03 (-0.8745968E-04)
number of electron 76.0000285 magnetization
augmentation part 11.1548811 magnetization
Broyden mixing:
rms(total) = 0.26325E-01 rms(broyden)= 0.26245E-01
rms(prec ) = 0.40584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1613
5.5423 2.5476 2.2960 2.2960 1.1677 0.9601 0.9601 0.9533 0.5756 0.5756
0.7314 0.7314 0.2379 0.3138 0.3138 0.5406 0.4996 0.4354 0.3872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.28869662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75528279
PAW double counting = 8827.04714011 -8839.12584375
entropy T*S EENTRO = -0.05534517
eigenvalues EBANDS = -1199.54953608
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93351892 eV
energy without entropy = -58.87817375 energy(sigma->0) = -58.91507053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1086234E-03 (-0.6703374E-04)
number of electron 76.0000284 magnetization
augmentation part 11.1582743 magnetization
Broyden mixing:
rms(total) = 0.35849E-02 rms(broyden)= 0.32241E-02
rms(prec ) = 0.44851E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
6.2925 2.5269 2.5269 2.0854 0.9692 0.9692 1.1771 1.0616 0.8633 0.8633
0.5759 0.5759 0.7095 0.2379 0.3138 0.3138 0.5449 0.4491 0.4491 0.3816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.31493887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75576986
PAW double counting = 8827.76763233 -8839.84745930
entropy T*S EENTRO = -0.05173695
eigenvalues EBANDS = -1199.52615716
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93341029 eV
energy without entropy = -58.88167335 energy(sigma->0) = -58.91616464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2859953E-03 (-0.8251748E-05)
number of electron 76.0000284 magnetization
augmentation part 11.1593987 magnetization
Broyden mixing:
rms(total) = 0.12437E-01 rms(broyden)= 0.12396E-01
rms(prec ) = 0.19215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
6.6545 3.0960 2.7232 1.6973 1.6973 1.3027 0.9678 0.9678 0.9985 0.7614
0.7614 0.5757 0.5757 0.2379 0.3138 0.3138 0.5760 0.5418 0.4495 0.4495
0.3823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.32403188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75594705
PAW double counting = 8828.22333294 -8840.30342329
entropy T*S EENTRO = -0.05032884
eigenvalues EBANDS = -1199.51867206
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93369629 eV
energy without entropy = -58.88336745 energy(sigma->0) = -58.91692001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1338282E-04 (-0.1363575E-04)
number of electron 76.0000284 magnetization
augmentation part 11.1578812 magnetization
Broyden mixing:
rms(total) = 0.11269E-02 rms(broyden)= 0.92243E-03
rms(prec ) = 0.10539E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
7.2083 3.4105 2.6130 2.0742 1.9509 1.1308 0.9669 0.9669 0.9953 0.9047
0.7682 0.7682 0.5758 0.5758 0.6512 0.2379 0.3138 0.3138 0.4921 0.4549
0.4445 0.3825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.32115430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75606017
PAW double counting = 8828.21378622 -8840.29345874
entropy T*S EENTRO = -0.05190100
eigenvalues EBANDS = -1199.52052183
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93370967 eV
energy without entropy = -58.88180867 energy(sigma->0) = -58.91640934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.7951217E-04 (-0.1000620E-05)
number of electron 76.0000284 magnetization
augmentation part 11.1576606 magnetization
Broyden mixing:
rms(total) = 0.16301E-02 rms(broyden)= 0.16015E-02
rms(prec ) = 0.24317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
7.4450 3.6572 2.5531 2.1562 1.8785 1.2369 0.9728 0.9728 1.0426 0.9044
0.9044 0.5757 0.5757 0.7331 0.7331 0.6735 0.2379 0.3138 0.3138 0.4964
0.4444 0.4444 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.32253255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75595887
PAW double counting = 8827.97575025 -8840.05554188
entropy T*S EENTRO = -0.05191413
eigenvalues EBANDS = -1199.51898954
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93378918 eV
energy without entropy = -58.88187505 energy(sigma->0) = -58.91648447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1596307E-04 (-0.1692103E-06)
number of electron 76.0000284 magnetization
augmentation part 11.1577544 magnetization
Broyden mixing:
rms(total) = 0.89662E-03 rms(broyden)= 0.89621E-03
rms(prec ) = 0.13523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
7.5890 3.7547 2.6198 2.6198 1.7513 1.7513 1.1043 1.1043 0.9722 0.9722
0.9001 0.9001 0.5758 0.5758 0.7362 0.7362 0.6368 0.2379 0.3138 0.3138
0.4928 0.4429 0.4429 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.32368811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75593005
PAW double counting = 8827.83092982 -8839.91076860
entropy T*S EENTRO = -0.05186454
eigenvalues EBANDS = -1199.51782356
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93380515 eV
energy without entropy = -58.88194061 energy(sigma->0) = -58.91651697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.1342222E-04 (-0.1871685E-06)
number of electron 76.0000284 magnetization
augmentation part 11.1578733 magnetization
Broyden mixing:
rms(total) = 0.12366E-03 rms(broyden)= 0.10785E-03
rms(prec ) = 0.15245E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
7.6899 4.0907 2.7479 2.7479 2.1008 1.5953 1.2547 0.9731 0.9731 1.0144
1.0144 0.8961 0.8961 0.5757 0.5757 0.7434 0.7434 0.6301 0.2379 0.3138
0.3138 0.4926 0.4429 0.4429 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.32326189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75580914
PAW double counting = 8827.68589249 -8839.76573758
entropy T*S EENTRO = -0.05182477
eigenvalues EBANDS = -1199.51817575
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93381857 eV
energy without entropy = -58.88199379 energy(sigma->0) = -58.91654364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3489557E-05 (-0.2955119E-07)
number of electron 76.0000284 magnetization
augmentation part 11.1578733 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.55097601
-Hartree energ DENC = -7333.32347037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75580036
PAW double counting = 8827.72845163 -8839.80827712
entropy T*S EENTRO = -0.05183597
eigenvalues EBANDS = -1199.51797039
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93382206 eV
energy without entropy = -58.88198608 energy(sigma->0) = -58.91654340
--------------------------------------------------------------------------------------------------------
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 -96.8643 2 -95.7203 3 -77.5409 4 -86.7046 5 -86.6941
6 -86.6749 7 -85.2718 8 -85.1253 9 -88.4966 10 -84.9059
11 -85.6631 12 -84.1635
E-fermi : -7.6547 XC(G=0): -2.2159 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.2049 2.00000
2 -31.3301 2.00000
3 -30.6745 2.00000
4 -30.6669 2.00000
5 -30.1013 2.00000
6 -29.4204 2.00000
7 -29.0748 2.00000
8 -28.7989 2.00000
9 -26.6085 2.00000
10 -21.4063 2.00000
11 -15.4551 2.00000
12 -14.8019 2.00000
13 -13.9133 2.00000
14 -13.3710 2.00000
15 -13.3133 2.00000
16 -12.8673 2.00000
17 -12.8206 2.00000
18 -12.0936 2.00000
19 -11.7419 2.00000
20 -11.6523 2.00000
21 -11.5196 2.00000
22 -11.5114 2.00000
23 -11.2254 2.00000
24 -11.0142 2.00000
25 -10.8807 2.00000
26 -10.6853 2.00000
27 -10.5136 2.00000
28 -10.3544 2.00000
29 -10.0838 2.00000
30 -9.9318 2.00000
31 -9.8162 2.00000
32 -9.1575 2.00000
33 -9.0166 2.00000
34 -8.7598 2.00000
35 -8.6222 2.00000
36 -7.8115 1.97176
37 -7.7728 1.83125
38 -7.7661 1.79981
39 -7.5739 0.37410
40 -1.9935 0.00000
41 -1.1564 0.00000
42 0.3705 0.00000
43 0.8381 0.00000
44 0.9270 0.00000
45 1.1969 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.2060 2.00000
2 -31.3316 2.00000
3 -30.6759 2.00000
4 -30.6680 2.00000
5 -30.1025 2.00000
6 -29.4221 2.00000
7 -29.0758 2.00000
8 -28.8003 2.00000
9 -26.6100 2.00000
10 -21.4066 2.00000
11 -15.4560 2.00000
12 -14.8027 2.00000
13 -13.9140 2.00000
14 -13.3722 2.00000
15 -13.3141 2.00000
16 -12.8680 2.00000
17 -12.8219 2.00000
18 -12.0946 2.00000
19 -11.7430 2.00000
20 -11.6534 2.00000
21 -11.5210 2.00000
22 -11.5128 2.00000
23 -11.2267 2.00000
24 -11.0158 2.00000
25 -10.8819 2.00000
26 -10.6866 2.00000
27 -10.5151 2.00000
28 -10.3557 2.00000
29 -10.0850 2.00000
30 -9.9330 2.00000
31 -9.8173 2.00000
32 -9.1590 2.00000
33 -9.0182 2.00000
34 -8.7612 2.00000
35 -8.6241 2.00000
36 -7.8136 1.97721
37 -7.7743 1.83838
38 -7.7680 1.80875
39 -7.5759 0.38704
40 -2.0073 0.00000
41 -1.1221 0.00000
42 0.3926 0.00000
43 0.7482 0.00000
44 1.0045 0.00000
45 1.1256 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.2061 2.00000
2 -31.3313 2.00000
3 -30.6759 2.00000
4 -30.6683 2.00000
5 -30.1025 2.00000
6 -29.4219 2.00000
7 -29.0762 2.00000
8 -28.8000 2.00000
9 -26.6100 2.00000
10 -21.4066 2.00000
11 -15.4559 2.00000
12 -14.8032 2.00000
13 -13.9142 2.00000
14 -13.3714 2.00000
15 -13.3141 2.00000
16 -12.8688 2.00000
17 -12.8220 2.00000
18 -12.0947 2.00000
19 -11.7402 2.00000
20 -11.6562 2.00000
21 -11.5213 2.00000
22 -11.5115 2.00000
23 -11.2254 2.00000
24 -11.0158 2.00000
25 -10.8824 2.00000
26 -10.6870 2.00000
27 -10.5153 2.00000
28 -10.3564 2.00000
29 -10.0840 2.00000
30 -9.9337 2.00000
31 -9.8190 2.00000
32 -9.1589 2.00000
33 -9.0177 2.00000
34 -8.7614 2.00000
35 -8.6242 2.00000
36 -7.8132 1.97630
37 -7.7743 1.83829
38 -7.7676 1.80711
39 -7.5756 0.38531
40 -1.9932 0.00000
41 -1.0565 0.00000
42 -0.0086 0.00000
43 0.9733 0.00000
44 1.0155 0.00000
45 1.2707 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.2061 2.00000
2 -31.3314 2.00000
3 -30.6762 2.00000
4 -30.6680 2.00000
5 -30.1027 2.00000
6 -29.4217 2.00000
7 -29.0758 2.00000
8 -28.8004 2.00000
9 -26.6100 2.00000
10 -21.4067 2.00000
11 -15.4560 2.00000
12 -14.8028 2.00000
13 -13.9141 2.00000
14 -13.3725 2.00000
15 -13.3139 2.00000
16 -12.8684 2.00000
17 -12.8220 2.00000
18 -12.0947 2.00000
19 -11.7429 2.00000
20 -11.6537 2.00000
21 -11.5208 2.00000
22 -11.5126 2.00000
23 -11.2267 2.00000
24 -11.0160 2.00000
25 -10.8818 2.00000
26 -10.6863 2.00000
27 -10.5155 2.00000
28 -10.3557 2.00000
29 -10.0851 2.00000
30 -9.9334 2.00000
31 -9.8172 2.00000
32 -9.1592 2.00000
33 -9.0182 2.00000
34 -8.7611 2.00000
35 -8.6237 2.00000
36 -7.8138 1.97769
37 -7.7743 1.83826
38 -7.7677 1.80756
39 -7.5753 0.38352
40 -1.9952 0.00000
41 -1.1242 0.00000
42 0.3712 0.00000
43 0.5658 0.00000
44 1.0564 0.00000
45 1.2863 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.2060 2.00000
2 -31.3312 2.00000
3 -30.6759 2.00000
4 -30.6683 2.00000
5 -30.1024 2.00000
6 -29.4218 2.00000
7 -29.0761 2.00000
8 -28.8001 2.00000
9 -26.6099 2.00000
10 -21.4066 2.00000
11 -15.4558 2.00000
12 -14.8031 2.00000
13 -13.9142 2.00000
14 -13.3715 2.00000
15 -13.3140 2.00000
16 -12.8686 2.00000
17 -12.8220 2.00000
18 -12.0947 2.00000
19 -11.7401 2.00000
20 -11.6563 2.00000
21 -11.5211 2.00000
22 -11.5115 2.00000
23 -11.2254 2.00000
24 -11.0158 2.00000
25 -10.8822 2.00000
26 -10.6871 2.00000
27 -10.5154 2.00000
28 -10.3560 2.00000
29 -10.0838 2.00000
30 -9.9337 2.00000
31 -9.8191 2.00000
32 -9.1591 2.00000
33 -9.0174 2.00000
34 -8.7612 2.00000
35 -8.6244 2.00000
36 -7.8128 1.97522
37 -7.7744 1.83867
38 -7.7675 1.80660
39 -7.5759 0.38723
40 -2.0033 0.00000
41 -1.0264 0.00000
42 0.0528 0.00000
43 0.9381 0.00000
44 1.0613 0.00000
45 1.2099 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.2060 2.00000
2 -31.3314 2.00000
3 -30.6756 2.00000
4 -30.6683 2.00000
5 -30.1025 2.00000
6 -29.4217 2.00000
7 -29.0757 2.00000
8 -28.8004 2.00000
9 -26.6099 2.00000
10 -21.4066 2.00000
11 -15.4560 2.00000
12 -14.8031 2.00000
13 -13.9141 2.00000
14 -13.3716 2.00000
15 -13.3141 2.00000
16 -12.8684 2.00000
17 -12.8219 2.00000
18 -12.0946 2.00000
19 -11.7400 2.00000
20 -11.6566 2.00000
21 -11.5212 2.00000
22 -11.5116 2.00000
23 -11.2252 2.00000
24 -11.0157 2.00000
25 -10.8821 2.00000
26 -10.6868 2.00000
27 -10.5152 2.00000
28 -10.3561 2.00000
29 -10.0838 2.00000
30 -9.9340 2.00000
31 -9.8192 2.00000
32 -9.1590 2.00000
33 -9.0179 2.00000
34 -8.7609 2.00000
35 -8.6242 2.00000
36 -7.8134 1.97665
37 -7.7742 1.83765
38 -7.7675 1.80629
39 -7.5753 0.38352
40 -1.9925 0.00000
41 -1.0280 0.00000
42 0.0506 0.00000
43 0.6509 0.00000
44 1.1461 0.00000
45 1.2309 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.2060 2.00000
2 -31.3315 2.00000
3 -30.6758 2.00000
4 -30.6681 2.00000
5 -30.1025 2.00000
6 -29.4221 2.00000
7 -29.0757 2.00000
8 -28.8002 2.00000
9 -26.6100 2.00000
10 -21.4066 2.00000
11 -15.4559 2.00000
12 -14.8027 2.00000
13 -13.9140 2.00000
14 -13.3723 2.00000
15 -13.3141 2.00000
16 -12.8682 2.00000
17 -12.8219 2.00000
18 -12.0944 2.00000
19 -11.7429 2.00000
20 -11.6535 2.00000
21 -11.5207 2.00000
22 -11.5127 2.00000
23 -11.2267 2.00000
24 -11.0158 2.00000
25 -10.8818 2.00000
26 -10.6867 2.00000
27 -10.5152 2.00000
28 -10.3556 2.00000
29 -10.0851 2.00000
30 -9.9331 2.00000
31 -9.8171 2.00000
32 -9.1588 2.00000
33 -9.0186 2.00000
34 -8.7611 2.00000
35 -8.6239 2.00000
36 -7.8131 1.97601
37 -7.7742 1.83764
38 -7.7679 1.80832
39 -7.5753 0.38333
40 -2.0056 0.00000
41 -1.0928 0.00000
42 0.4063 0.00000
43 0.6409 0.00000
44 0.9702 0.00000
45 1.2537 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.2051 2.00000
2 -31.3303 2.00000
3 -30.6748 2.00000
4 -30.6672 2.00000
5 -30.1017 2.00000
6 -29.4204 2.00000
7 -29.0749 2.00000
8 -28.7991 2.00000
9 -26.6088 2.00000
10 -21.4063 2.00000
11 -15.4553 2.00000
12 -14.8024 2.00000
13 -13.9134 2.00000
14 -13.3708 2.00000
15 -13.3136 2.00000
16 -12.8676 2.00000
17 -12.8210 2.00000
18 -12.0939 2.00000
19 -11.7392 2.00000
20 -11.6556 2.00000
21 -11.5201 2.00000
22 -11.5108 2.00000
23 -11.2246 2.00000
24 -11.0146 2.00000
25 -10.8811 2.00000
26 -10.6858 2.00000
27 -10.5138 2.00000
28 -10.3548 2.00000
29 -10.0829 2.00000
30 -9.9329 2.00000
31 -9.8180 2.00000
32 -9.1580 2.00000
33 -9.0164 2.00000
34 -8.7598 2.00000
35 -8.6236 2.00000
36 -7.8113 1.97121
37 -7.7731 1.83282
38 -7.7663 1.80048
39 -7.5742 0.37602
40 -2.0000 0.00000
41 -1.0001 0.00000
42 0.1016 0.00000
43 0.7314 0.00000
44 1.1351 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
19.981 27.886 -0.000 0.000 -0.001 -0.000 0.000 -0.003
27.886 38.925 -0.000 0.000 -0.002 -0.000 0.000 -0.004
-0.000 -0.000 4.396 -0.000 0.002 8.205 -0.000 0.003
0.000 0.000 -0.000 4.399 0.000 -0.000 8.210 0.000
-0.001 -0.002 0.002 0.000 4.399 0.003 0.000 8.210
-0.000 -0.000 8.205 -0.000 0.003 15.321 -0.000 0.005
0.000 0.000 -0.000 8.210 0.000 -0.000 15.330 0.000
-0.003 -0.004 0.003 0.000 8.210 0.005 0.000 15.331
total augmentation occupancy for first ion, spin component: 1
12.698 -6.873 1.319 0.078 -0.483 -0.560 -0.033 0.208
-6.873 3.952 -0.881 -0.054 0.336 0.358 0.022 -0.137
1.319 -0.881 4.609 -0.079 0.649 -1.442 0.036 -0.285
0.078 -0.054 -0.079 6.516 0.041 0.036 -2.243 -0.017
-0.483 0.336 0.649 0.041 6.403 -0.286 -0.017 -2.188
-0.560 0.358 -1.442 0.036 -0.286 0.477 -0.015 0.121
-0.033 0.022 0.036 -2.243 -0.017 -0.015 0.809 0.007
0.208 -0.137 -0.285 -0.017 -2.188 0.121 0.007 0.784
------------------------ 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 832.17756 2346.25277 -1459.88428 -175.32980 182.00535 -236.53871
Hartree 2538.24884 4186.51164 608.56859 -180.94389 153.56237 -168.61004
E(xc) -406.92302 -407.50239 -408.11748 0.20770 0.10370 -0.28720
Local -4427.68985 -7650.69484 -241.73065 362.09389 -339.56114 402.48064
n-local -301.87575 -312.69752 -303.42582 -1.29952 -0.69989 0.88572
augment 146.91228 155.25165 150.87860 -0.17517 0.81843 -0.14617
Kinetic 1588.97978 1651.14464 1622.40016 -4.31454 3.82262 1.91815
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0915302 -11.6554247 -11.2322506 0.2386665 0.0514405 -0.2975946
in kB -16.1684209 -18.6740572 -17.9960573 0.3823860 0.0824168 -0.4767994
external PRESSURE = -17.6128451 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
-----------------------------------------------------------------------------------------------
0.322E+02 -.512E+02 -.920E+01 -.321E+02 0.523E+02 0.922E+01 -.538E-01 -.117E+01 -.196E-01 0.116E-03 0.167E-03 -.110E-03
0.330E+02 0.306E+02 0.163E+01 -.353E+02 -.372E+02 -.143E+01 0.192E+01 0.647E+01 0.828E-01 -.298E-03 -.616E-04 0.203E-03
0.598E+02 -.173E+02 -.487E+02 -.783E+02 0.527E+00 0.538E+02 0.186E+02 0.167E+02 -.515E+01 0.677E-04 0.217E-03 0.384E-03
0.101E+02 -.215E+03 0.349E+03 -.378E+01 0.237E+03 -.395E+03 -.637E+01 -.221E+02 0.462E+02 0.414E-03 0.215E-03 -.159E-03
-.137E+03 -.231E+03 -.307E+03 0.163E+03 0.257E+03 0.344E+03 -.262E+02 -.255E+02 -.368E+02 0.434E-03 0.209E-03 -.784E-04
0.387E+03 -.110E+03 -.981E+02 -.439E+03 0.105E+03 0.110E+03 0.512E+02 0.537E+01 -.122E+02 0.152E-03 -.308E-04 -.217E-03
0.355E+03 0.103E+02 -.224E+03 -.387E+03 0.654E+01 0.245E+03 0.324E+02 -.169E+02 -.212E+02 -.325E-04 0.541E-05 -.163E-03
-.485E+02 0.276E+03 -.333E+03 0.633E+02 -.307E+03 0.368E+03 -.147E+02 0.312E+02 -.349E+02 0.427E-03 -.109E-03 -.388E-04
-.476E+03 -.144E+03 0.307E+02 0.527E+03 0.151E+03 -.385E+02 -.508E+02 -.720E+01 0.795E+01 0.834E-03 0.484E-03 -.454E-04
0.283E+03 0.210E+03 0.302E+03 -.311E+03 -.230E+03 -.334E+03 0.280E+02 0.204E+02 0.321E+02 -.206E-03 -.122E-03 -.203E-03
-.200E+03 0.842E+02 0.343E+03 0.235E+03 -.843E+02 -.370E+03 -.343E+02 0.204E+00 0.264E+02 0.787E-03 -.192E-03 -.184E-03
-.297E+03 0.150E+03 -.903E+01 0.298E+03 -.150E+03 0.909E+01 -.134E+01 0.803E+00 -.577E-01 0.411E-03 -.277E-03 -.158E-03
-----------------------------------------------------------------------------------------------
0.172E+01 -.822E+01 -.234E+01 -.171E-12 -.284E-13 0.142E-13 -.172E+01 0.820E+01 0.235E+01 0.311E-02 0.504E-03 -.770E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.98747 7.56069 5.41006 0.064121 -0.082716 -0.001540
3.18254 3.97389 5.10390 -0.338752 -0.099836 0.284872
3.83329 5.93256 5.30370 0.051828 -0.102645 -0.047456
3.18624 8.22567 3.99067 -0.037398 -0.010294 0.089914
3.78771 8.32862 6.53251 -0.089033 0.023132 -0.028089
1.46276 7.41560 5.76770 0.173352 0.073047 -0.053161
1.99030 4.77618 5.90672 -0.161331 -0.067005 -0.066602
3.65665 2.97398 6.24935 0.048309 0.132291 -0.062572
5.15307 6.23386 5.10358 0.011256 0.114418 0.085206
2.22471 3.29168 4.01045 -0.046047 0.016814 0.094058
4.49362 4.01326 4.12292 0.272688 0.058102 -0.298856
6.28568 3.00152 4.97116 0.051006 -0.055307 0.004227
-----------------------------------------------------------------------------------
total drift: 0.010465 -0.020592 0.008532
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.9338220589 eV
energy without entropy= -58.8819860845 energy(sigma->0) = -58.91654340
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.627 0.939 0.493 2.060
2 0.593 0.897 0.507 1.998
3 1.055 1.881 0.027 2.963
4 1.477 3.741 0.006 5.225
5 1.477 3.742 0.006 5.225
6 1.478 3.741 0.007 5.226
7 1.477 3.739 0.005 5.221
8 1.475 3.749 0.006 5.229
9 1.499 3.624 0.014 5.137
10 1.474 3.749 0.006 5.229
11 1.484 3.711 0.006 5.200
12 1.501 3.530 0.000 5.030
--------------------------------------------------
tot 15.62 37.04 1.08 53.74
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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): 201.009
User time (sec): 199.889
System time (sec): 1.120
Elapsed time (sec): 201.169
Maximum memory used (kb): 921592.
Average memory used (kb): N/A
Minor page faults: 219129
Major page faults: 0
Voluntary context switches: 2735