./iterations/neb0_image06_iter73_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 03:06:15
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 0.306 0.770 0.539- 4 1.57 6 1.57 5 1.58 3 1.87
2 0.331 0.349 0.507- 8 1.59 10 1.59 7 1.63 11 1.63
3 0.420 0.623 0.555- 9 1.35 1 1.87
4 0.316 0.836 0.397- 1 1.57
5 0.374 0.856 0.654- 1 1.58
6 0.156 0.739 0.575- 1 1.57
7 0.230 0.457 0.575- 2 1.63
8 0.355 0.253 0.631- 2 1.59
9 0.534 0.664 0.495- 3 1.35
10 0.240 0.273 0.402- 2 1.59
11 0.411 0.454 0.411- 2 1.63
12 0.552 0.301 0.506-
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)
0.306212100 0.769876230 0.539454730
0.331484550 0.349063510 0.507119780
0.419688000 0.622540720 0.554572490
0.316345430 0.835614900 0.397221160
0.373614700 0.855711960 0.654000250
0.156140660 0.738697270 0.574965040
0.229755360 0.456836460 0.575277190
0.355000990 0.252876650 0.631315240
0.533859330 0.663540390 0.494775190
0.239516150 0.272850040 0.402053870
0.410612220 0.454131270 0.410573070
0.552174250 0.301012390 0.505942750
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)
0.30621210 0.76987623 0.53945473
0.33148455 0.34906351 0.50711978
0.41968800 0.62254072 0.55457249
0.31634543 0.83561490 0.39722116
0.37361470 0.85571196 0.65400025
0.15614066 0.73869727 0.57496504
0.22975536 0.45683646 0.57527719
0.35500099 0.25287665 0.63131524
0.53385933 0.66354039 0.49477519
0.23951615 0.27285004 0.40205387
0.41061222 0.45413127 0.41057307
0.55217425 0.30101239 0.50594275
position of ions in cartesian coordinates (Angst):
3.06212100 7.69876230 5.39454730
3.31484550 3.49063510 5.07119780
4.19688000 6.22540720 5.54572490
3.16345430 8.35614900 3.97221160
3.73614700 8.55711960 6.54000250
1.56140660 7.38697270 5.74965040
2.29755360 4.56836460 5.75277190
3.55000990 2.52876650 6.31315240
5.33859330 6.63540390 4.94775190
2.39516150 2.72850040 4.02053870
4.10612220 4.54131270 4.10573070
5.52174250 3.01012390 5.05942750
--------------------------------------------------------------------------------------------------------
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 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2275
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7901816E+03 (-0.2593420E+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 = 1745.46857742
-Hartree energ DENC = -7247.63139972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88670663
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00370945
eigenvalues EBANDS = -455.35248695
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.18155657 eV
energy without entropy = 790.18526602 energy(sigma->0) = 790.18279306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6884231E+03 (-0.6711752E+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 = 1745.46857742
-Hartree energ DENC = -7247.63139972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88670663
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00390139
eigenvalues EBANDS = -1143.78323173
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.75842264 eV
energy without entropy = 101.75452125 energy(sigma->0) = 101.75712218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 838
total energy-change (2. order) :-0.1635629E+03 (-0.1630190E+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 = 1745.46857742
-Hartree energ DENC = -7247.63139972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88670663
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00937662
eigenvalues EBANDS = -1307.35159143
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.80446182 eV
energy without entropy = -61.81383845 energy(sigma->0) = -61.80758736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4582991E+01 (-0.4546816E+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 = 1745.46857742
-Hartree energ DENC = -7247.63139972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88670663
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162979
eigenvalues EBANDS = -1311.93683591
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.38745314 eV
energy without entropy = -66.39908293 energy(sigma->0) = -66.39132973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 878
total energy-change (2. order) :-0.9880681E-01 (-0.9865964E-01)
number of electron 75.9999708 magnetization
augmentation part 12.0798443 magnetization
Broyden mixing:
rms(total) = 0.20146E+01 rms(broyden)= 0.20111E+01
rms(prec ) = 0.24402E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7247.63139972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88670663
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1312.03560925
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.48625995 eV
energy without entropy = -66.49785627 energy(sigma->0) = -66.49012539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.4106091E+01 (-0.5673357E+01)
number of electron 75.9999710 magnetization
augmentation part 10.9816823 magnetization
Broyden mixing:
rms(total) = 0.21708E+01 rms(broyden)= 0.21629E+01
rms(prec ) = 0.28609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4678
0.4678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7349.14228740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71018404
PAW double counting = 6493.77111323 -6508.68664887
entropy T*S EENTRO = 0.00690281
eigenvalues EBANDS = -1210.24051441
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.38016940 eV
energy without entropy = -62.38707221 energy(sigma->0) = -62.38247034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.6636065E+00 (-0.8149875E+01)
number of electron 75.9999720 magnetization
augmentation part 11.2953921 magnetization
Broyden mixing:
rms(total) = 0.10393E+01 rms(broyden)= 0.10284E+01
rms(prec ) = 0.13337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8169
1.3175 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7347.67215166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55904290
PAW double counting = 6903.75508266 -6917.76474402
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1211.80647054
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.71656290 eV
energy without entropy = -61.72815946 energy(sigma->0) = -61.72042842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) : 0.1146422E+01 (-0.1071705E+00)
number of electron 75.9999722 magnetization
augmentation part 11.2148999 magnetization
Broyden mixing:
rms(total) = 0.65169E+00 rms(broyden)= 0.65095E+00
rms(prec ) = 0.92138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
0.3383 1.0108 2.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7358.51602293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.27580758
PAW double counting = 7929.54702222 -7942.75981194
entropy T*S EENTRO = 0.01159663
eigenvalues EBANDS = -1201.32981404
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.57014127 eV
energy without entropy = -60.58173790 energy(sigma->0) = -60.57400682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.4684142E+00 (-0.6762110E+00)
number of electron 75.9999709 magnetization
augmentation part 11.0072960 magnetization
Broyden mixing:
rms(total) = 0.15077E+01 rms(broyden)= 0.15008E+01
rms(prec ) = 0.22084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8505
1.9718 1.0167 0.3332 0.0805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7362.61057766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71311109
PAW double counting = 8798.14276899 -8810.40390824
entropy T*S EENTRO = -0.08861985
eigenvalues EBANDS = -1198.05558258
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.10172705 eV
energy without entropy = -60.01310720 energy(sigma->0) = -60.07218710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) : 0.4891023E+00 (-0.4734246E+00)
number of electron 75.9999725 magnetization
augmentation part 11.1887842 magnetization
Broyden mixing:
rms(total) = 0.36014E+00 rms(broyden)= 0.33898E+00
rms(prec ) = 0.53547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8756
1.9967 1.0989 0.8122 0.3235 0.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7362.71546167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74229101
PAW double counting = 8764.07167777 -8776.34834902
entropy T*S EENTRO = 0.06086584
eigenvalues EBANDS = -1197.62472991
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.61262478 eV
energy without entropy = -59.67349062 energy(sigma->0) = -59.63291339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.7744870E-01 (-0.3367905E-01)
number of electron 75.9999720 magnetization
augmentation part 11.1069549 magnetization
Broyden mixing:
rms(total) = 0.44911E+00 rms(broyden)= 0.44647E+00
rms(prec ) = 0.61769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
1.8975 1.2393 0.7450 0.7450 0.3195 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7363.02008297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71855867
PAW double counting = 8821.69510185 -8833.84981215
entropy T*S EENTRO = -0.07487660
eigenvalues EBANDS = -1197.36004349
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69007349 eV
energy without entropy = -59.61519689 energy(sigma->0) = -59.66511462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2170907E+00 (-0.1824637E+00)
number of electron 75.9999723 magnetization
augmentation part 11.2123376 magnetization
Broyden mixing:
rms(total) = 0.42349E+00 rms(broyden)= 0.41989E+00
rms(prec ) = 0.64757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9157
2.2041 1.3895 1.1488 0.6057 0.6057 0.3199 0.1365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7363.13186359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69764901
PAW double counting = 8806.95975236 -8819.08530717
entropy T*S EENTRO = 0.03988660
eigenvalues EBANDS = -1197.58836260
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.90716418 eV
energy without entropy = -59.94705079 energy(sigma->0) = -59.92045972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1044330E+00 (-0.1627188E-01)
number of electron 75.9999723 magnetization
augmentation part 11.1980659 magnetization
Broyden mixing:
rms(total) = 0.39548E+00 rms(broyden)= 0.39533E+00
rms(prec ) = 0.60134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9232
2.3141 1.7283 1.0355 0.6074 0.6074 0.6360 0.3201 0.1365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7364.65553293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80121268
PAW double counting = 8850.77450061 -8862.86490962
entropy T*S EENTRO = 0.03665857
eigenvalues EBANDS = -1196.09574168
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.80273117 eV
energy without entropy = -59.83938974 energy(sigma->0) = -59.81495069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1105107E+00 (-0.4560875E-02)
number of electron 75.9999725 magnetization
augmentation part 11.1932209 magnetization
Broyden mixing:
rms(total) = 0.38040E+00 rms(broyden)= 0.38032E+00
rms(prec ) = 0.57688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9085
2.3061 1.9292 1.0529 0.6395 0.6395 0.5765 0.5765 0.3198 0.1365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7364.81267358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82878990
PAW double counting = 8849.31022573 -8861.37392979
entropy T*S EENTRO = 0.05513343
eigenvalues EBANDS = -1195.90084736
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69222047 eV
energy without entropy = -59.74735390 energy(sigma->0) = -59.71059828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.3110131E-01 (-0.9485421E-03)
number of electron 75.9999724 magnetization
augmentation part 11.1834892 magnetization
Broyden mixing:
rms(total) = 0.28394E+00 rms(broyden)= 0.28383E+00
rms(prec ) = 0.43308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0031
2.3390 2.3390 0.6854 0.6854 1.0963 0.9475 0.7412 0.7412 0.3198 0.1365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7364.65807994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82500972
PAW double counting = 8835.58779301 -8847.64322972
entropy T*S EENTRO = 0.02895733
eigenvalues EBANDS = -1196.00265077
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66111916 eV
energy without entropy = -59.69007649 energy(sigma->0) = -59.67077160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.8313749E-02 (-0.6938481E-02)
number of electron 75.9999720 magnetization
augmentation part 11.1370303 magnetization
Broyden mixing:
rms(total) = 0.14776E+00 rms(broyden)= 0.14335E+00
rms(prec ) = 0.19986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9703
2.4290 2.2631 1.0653 0.9568 0.9568 0.7012 0.7012 0.1365 0.3199 0.5715
0.5715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7364.38687496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81281253
PAW double counting = 8810.09772009 -8822.15332106
entropy T*S EENTRO = -0.05861292
eigenvalues EBANDS = -1196.16561029
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65280541 eV
energy without entropy = -59.59419249 energy(sigma->0) = -59.63326777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.1371127E-01 (-0.8736291E-03)
number of electron 75.9999722 magnetization
augmentation part 11.1522504 magnetization
Broyden mixing:
rms(total) = 0.41258E-01 rms(broyden)= 0.41010E-01
rms(prec ) = 0.47577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9585
2.5736 2.1251 1.1873 1.0078 1.0078 0.6983 0.6983 0.1365 0.3199 0.5724
0.5724 0.6028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7364.32621592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79852800
PAW double counting = 8811.80038631 -8823.85187628
entropy T*S EENTRO = -0.03734295
eigenvalues EBANDS = -1196.25107704
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66651668 eV
energy without entropy = -59.62917372 energy(sigma->0) = -59.65406903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.4009181E-02 (-0.3505475E-03)
number of electron 75.9999722 magnetization
augmentation part 11.1615449 magnetization
Broyden mixing:
rms(total) = 0.80985E-01 rms(broyden)= 0.80611E-01
rms(prec ) = 0.12217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0370
2.6478 2.4586 1.9826 0.9865 0.9865 0.6775 0.6775 0.9268 0.1365 0.6077
0.6077 0.3199 0.4650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7364.23943734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79273301
PAW double counting = 8816.20658237 -8828.25673125
entropy T*S EENTRO = -0.02356974
eigenvalues EBANDS = -1196.35118411
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67052586 eV
energy without entropy = -59.64695612 energy(sigma->0) = -59.66266928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.2779631E-02 (-0.1388197E-03)
number of electron 75.9999722 magnetization
augmentation part 11.1636187 magnetization
Broyden mixing:
rms(total) = 0.92179E-01 rms(broyden)= 0.92088E-01
rms(prec ) = 0.13812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
4.1461 2.2748 2.1205 1.3841 1.0962 0.6934 0.6934 0.9172 0.1365 0.3199
0.6146 0.6146 0.5572 0.5572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7363.98212861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78050377
PAW double counting = 8818.49260020 -8830.54350709
entropy T*S EENTRO = -0.02394693
eigenvalues EBANDS = -1196.59790803
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67330549 eV
energy without entropy = -59.64935856 energy(sigma->0) = -59.66532318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) :-0.1454093E-01 (-0.7324672E-02)
number of electron 75.9999718 magnetization
augmentation part 11.1180627 magnetization
Broyden mixing:
rms(total) = 0.31922E+00 rms(broyden)= 0.31757E+00
rms(prec ) = 0.47847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
4.3578 2.2257 2.2257 1.4978 1.0528 0.9459 0.6904 0.6904 0.3199 0.6128
0.6128 0.5315 0.5315 0.1365 0.1403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7363.77459041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77726762
PAW double counting = 8822.48832712 -8834.53377974
entropy T*S EENTRO = -0.09150063
eigenvalues EBANDS = -1196.75465158
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68784642 eV
energy without entropy = -59.59634579 energy(sigma->0) = -59.65734621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 803
total energy-change (2. order) : 0.1517456E-01 (-0.1776521E-03)
number of electron 75.9999719 magnetization
augmentation part 11.1229995 magnetization
Broyden mixing:
rms(total) = 0.27356E+00 rms(broyden)= 0.27354E+00
rms(prec ) = 0.41141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
4.4449 2.4247 2.3267 1.1882 1.1882 1.0867 0.6800 0.6800 0.5977 0.5977
0.1365 0.7242 0.6286 0.6286 0.3199 0.4738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7363.73143164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78229395
PAW double counting = 8826.60655897 -8838.65008481
entropy T*S EENTRO = -0.08411704
eigenvalues EBANDS = -1196.79697250
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67267186 eV
energy without entropy = -59.58855483 energy(sigma->0) = -59.64463285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1284132E-01 (-0.3650987E-02)
number of electron 75.9999722 magnetization
augmentation part 11.1546821 magnetization
Broyden mixing:
rms(total) = 0.26157E-01 rms(broyden)= 0.13398E-01
rms(prec ) = 0.19275E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
4.9014 2.5976 2.0871 1.2075 1.2075 0.9884 0.8306 0.8306 0.6482 0.6482
0.6459 0.6459 0.1365 0.3199 0.6142 0.6142 0.4584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7363.78584565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78212444
PAW double counting = 8828.37335235 -8840.41890358
entropy T*S EENTRO = -0.03774093
eigenvalues EBANDS = -1196.77389838
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65983054 eV
energy without entropy = -59.62208962 energy(sigma->0) = -59.64725024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.1596255E-01 (-0.6027672E-04)
number of electron 75.9999722 magnetization
augmentation part 11.1542102 magnetization
Broyden mixing:
rms(total) = 0.10421E-01 rms(broyden)= 0.95445E-02
rms(prec ) = 0.13924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
5.2789 2.6658 2.0073 1.4355 1.1025 1.1025 0.9982 0.9982 0.6416 0.6416
0.6680 0.6680 0.1365 0.3199 0.7507 0.6309 0.6309 0.4615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7363.78687059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77244535
PAW double counting = 8825.24601354 -8837.29294325
entropy T*S EENTRO = -0.03884630
eigenvalues EBANDS = -1196.77667304
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67579310 eV
energy without entropy = -59.63694679 energy(sigma->0) = -59.66284433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 862
total energy-change (2. order) :-0.1278829E-02 (-0.2384171E-04)
number of electron 75.9999722 magnetization
augmentation part 11.1521020 magnetization
Broyden mixing:
rms(total) = 0.11612E-01 rms(broyden)= 0.11588E-01
rms(prec ) = 0.16987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
5.5195 2.9008 2.2221 1.8361 1.8361 1.0687 1.0687 0.8985 0.8985 0.1365
0.6505 0.6505 0.6548 0.6548 0.3199 0.6296 0.6296 0.7340 0.4637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7363.75664165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77027558
PAW double counting = 8823.99723123 -8836.04373959
entropy T*S EENTRO = -0.04265090
eigenvalues EBANDS = -1196.80262780
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67707193 eV
energy without entropy = -59.63442103 energy(sigma->0) = -59.66285496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2106310E-03 (-0.4932557E-05)
number of electron 75.9999722 magnetization
augmentation part 11.1529697 magnetization
Broyden mixing:
rms(total) = 0.38306E-02 rms(broyden)= 0.37632E-02
rms(prec ) = 0.50790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
6.4415 3.5580 2.4664 1.7582 1.7582 1.2608 1.0119 1.0119 0.6442 0.6442
0.6602 0.6602 0.1365 0.3199 0.9796 0.8314 0.8314 0.6253 0.6253 0.4631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7363.77531928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77119520
PAW double counting = 8824.32997755 -8836.37672637
entropy T*S EENTRO = -0.04104041
eigenvalues EBANDS = -1196.78645045
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67728256 eV
energy without entropy = -59.63624215 energy(sigma->0) = -59.66360242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 662
total energy-change (2. order) :-0.3384262E-03 (-0.3193442E-04)
number of electron 75.9999722 magnetization
augmentation part 11.1554559 magnetization
Broyden mixing:
rms(total) = 0.19793E-01 rms(broyden)= 0.19691E-01
rms(prec ) = 0.29230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
6.7109 3.4563 2.4901 2.0257 1.4961 1.4961 1.0434 1.0434 0.9914 0.1365
0.6435 0.6435 0.6598 0.6598 0.3199 0.8150 0.8150 0.6283 0.6283 0.6098
0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7363.77428393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77117017
PAW double counting = 8823.96195647 -8836.00975230
entropy T*S EENTRO = -0.03720470
eigenvalues EBANDS = -1196.79058789
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67762099 eV
energy without entropy = -59.64041628 energy(sigma->0) = -59.66521942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1615524E-03 (-0.1889538E-04)
number of electron 75.9999722 magnetization
augmentation part 11.1530328 magnetization
Broyden mixing:
rms(total) = 0.28087E-02 rms(broyden)= 0.24502E-02
rms(prec ) = 0.34290E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
7.2123 3.3375 2.5193 1.8169 1.4012 1.4012 1.3621 1.3621 1.0946 0.1365
0.6437 0.6437 0.6594 0.6594 0.8638 0.8638 0.3199 0.7833 0.7833 0.6303
0.6303 0.4633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7363.76913811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77150098
PAW double counting = 8824.10222746 -8836.14986867
entropy T*S EENTRO = -0.04130416
eigenvalues EBANDS = -1196.79195814
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67745943 eV
energy without entropy = -59.63615528 energy(sigma->0) = -59.66369138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.1481812E-03 (-0.1250177E-05)
number of electron 75.9999721 magnetization
augmentation part 11.1525562 magnetization
Broyden mixing:
rms(total) = 0.60851E-02 rms(broyden)= 0.60511E-02
rms(prec ) = 0.91148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
7.4124 3.4046 2.4217 2.1498 1.7880 1.7880 1.5705 1.3363 0.9712 0.9712
0.1365 0.6438 0.6438 0.6596 0.6596 0.3199 0.8797 0.8797 0.6297 0.6297
0.7146 0.7008 0.4632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7363.76532778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77148141
PAW double counting = 8824.37134198 -8836.41902405
entropy T*S EENTRO = -0.04202496
eigenvalues EBANDS = -1196.79513543
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67760761 eV
energy without entropy = -59.63558266 energy(sigma->0) = -59.66359930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.1846578E-04 (-0.5391221E-06)
number of electron 75.9999722 magnetization
augmentation part 11.1529003 magnetization
Broyden mixing:
rms(total) = 0.30011E-02 rms(broyden)= 0.29964E-02
rms(prec ) = 0.44415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
7.5291 3.7318 2.4944 2.4944 1.7290 1.7290 1.6441 1.1946 1.1946 0.1365
0.6439 0.6439 0.6596 0.6596 0.3199 0.9165 0.9165 0.9818 0.6292 0.6292
0.8228 0.8228 0.6658 0.4632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7363.76247808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77141432
PAW double counting = 8824.58850818 -8836.63616244
entropy T*S EENTRO = -0.04131454
eigenvalues EBANDS = -1196.79867473
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67762608 eV
energy without entropy = -59.63631154 energy(sigma->0) = -59.66385457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1219735E-04 (-0.2489851E-06)
number of electron 75.9999722 magnetization
augmentation part 11.1531152 magnetization
Broyden mixing:
rms(total) = 0.95035E-03 rms(broyden)= 0.93068E-03
rms(prec ) = 0.13481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
7.8498 4.1088 2.7353 2.5113 1.7814 1.7814 1.8544 1.2173 1.2173 1.0103
1.0103 0.1365 0.6439 0.6439 0.6595 0.6595 0.3199 1.0012 0.6297 0.6297
0.8189 0.8189 0.7615 0.7056 0.4632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7363.76465915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77148914
PAW double counting = 8824.51549773 -8836.56330826
entropy T*S EENTRO = -0.04092912
eigenvalues EBANDS = -1196.79680982
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67763828 eV
energy without entropy = -59.63670915 energy(sigma->0) = -59.66399524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.1138903E-04 (-0.2155012E-06)
number of electron 75.9999722 magnetization
augmentation part 11.1533287 magnetization
Broyden mixing:
rms(total) = 0.10506E-02 rms(broyden)= 0.10322E-02
rms(prec ) = 0.15619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
7.8961 4.5259 2.8002 2.5822 1.9962 1.7600 1.7600 1.2291 1.2291 0.1365
1.0243 1.0243 0.6439 0.6439 0.6595 0.6595 1.0732 0.3199 0.9317 0.9317
0.6297 0.6297 0.7652 0.7652 0.6910 0.4632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7363.76503939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77146791
PAW double counting = 8824.40904522 -8836.45690383
entropy T*S EENTRO = -0.04057793
eigenvalues EBANDS = -1196.79672285
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67764967 eV
energy without entropy = -59.63707173 energy(sigma->0) = -59.66412369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 510
total energy-change (2. order) :-0.4322541E-05 (-0.2829052E-07)
number of electron 75.9999722 magnetization
augmentation part 11.1533287 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.46857742
-Hartree energ DENC = -7363.76478375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77149112
PAW double counting = 8824.44102776 -8836.48888719
entropy T*S EENTRO = -0.04069175
eigenvalues EBANDS = -1196.79689138
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67765399 eV
energy without entropy = -59.63696224 energy(sigma->0) = -59.66409007
--------------------------------------------------------------------------------------------------------
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 -96.7420 2 -95.7652 3 -77.5721 4 -86.7186 5 -86.7108
6 -86.6182 7 -85.0478 8 -85.1251 9 -88.6616 10 -85.1767
11 -86.0753 12 -83.2742
E-fermi : -7.1268 XC(G=0): -2.2018 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4610 2.00000
2 -31.3257 2.00000
3 -30.7019 2.00000
4 -30.6112 2.00000
5 -30.3426 2.00000
6 -29.5425 2.00000
7 -29.1164 2.00000
8 -28.9106 2.00000
9 -26.1517 2.00000
10 -21.0305 2.00000
11 -15.3783 2.00000
12 -13.9885 2.00000
13 -13.9583 2.00000
14 -13.5698 2.00000
15 -13.2635 2.00000
16 -12.8826 2.00000
17 -12.7393 2.00000
18 -12.1073 2.00000
19 -11.8058 2.00000
20 -11.6697 2.00000
21 -11.6079 2.00000
22 -11.5167 2.00000
23 -11.4936 2.00000
24 -11.0518 2.00000
25 -10.9081 2.00000
26 -10.7230 2.00000
27 -10.5985 2.00000
28 -10.4873 2.00000
29 -10.1429 2.00000
30 -10.0766 2.00000
31 -9.8904 2.00000
32 -9.2352 2.00000
33 -9.1699 2.00000
34 -8.9227 2.00000
35 -7.8984 2.00000
36 -7.6045 2.00375
37 -7.2823 1.96823
38 -7.2231 1.71963
39 -7.0321 0.28988
40 -1.6505 0.00000
41 -1.1710 0.00000
42 -0.0899 0.00000
43 0.7296 0.00000
44 0.9922 0.00000
45 1.2309 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.4621 2.00000
2 -31.3274 2.00000
3 -30.7032 2.00000
4 -30.6122 2.00000
5 -30.3437 2.00000
6 -29.5438 2.00000
7 -29.1178 2.00000
8 -28.9123 2.00000
9 -26.1532 2.00000
10 -21.0310 2.00000
11 -15.3790 2.00000
12 -13.9894 2.00000
13 -13.9592 2.00000
14 -13.5708 2.00000
15 -13.2644 2.00000
16 -12.8835 2.00000
17 -12.7404 2.00000
18 -12.1085 2.00000
19 -11.8069 2.00000
20 -11.6707 2.00000
21 -11.6090 2.00000
22 -11.5181 2.00000
23 -11.4951 2.00000
24 -11.0533 2.00000
25 -10.9095 2.00000
26 -10.7244 2.00000
27 -10.6000 2.00000
28 -10.4887 2.00000
29 -10.1439 2.00000
30 -10.0783 2.00000
31 -9.8915 2.00000
32 -9.2370 2.00000
33 -9.1716 2.00000
34 -8.9242 2.00000
35 -7.9002 2.00000
36 -7.6061 2.00363
37 -7.2838 1.97219
38 -7.2246 1.72789
39 -7.0342 0.30175
40 -1.6684 0.00000
41 -1.1344 0.00000
42 -0.0725 0.00000
43 0.7394 0.00000
44 0.7897 0.00000
45 1.2983 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.4622 2.00000
2 -31.3270 2.00000
3 -30.7033 2.00000
4 -30.6125 2.00000
5 -30.3436 2.00000
6 -29.5441 2.00000
7 -29.1178 2.00000
8 -28.9121 2.00000
9 -26.1532 2.00000
10 -21.0309 2.00000
11 -15.3791 2.00000
12 -13.9882 2.00000
13 -13.9593 2.00000
14 -13.5728 2.00000
15 -13.2646 2.00000
16 -12.8823 2.00000
17 -12.7409 2.00000
18 -12.1068 2.00000
19 -11.8093 2.00000
20 -11.6745 2.00000
21 -11.6023 2.00000
22 -11.5161 2.00000
23 -11.4956 2.00000
24 -11.0547 2.00000
25 -10.9094 2.00000
26 -10.7295 2.00000
27 -10.5994 2.00000
28 -10.4892 2.00000
29 -10.1433 2.00000
30 -10.0784 2.00000
31 -9.8889 2.00000
32 -9.2365 2.00000
33 -9.1708 2.00000
34 -8.9251 2.00000
35 -7.9013 2.00000
36 -7.6064 2.00361
37 -7.2837 1.97194
38 -7.2242 1.72556
39 -7.0346 0.30414
40 -1.6467 0.00000
41 -1.0473 0.00000
42 -0.3933 0.00000
43 0.8718 0.00000
44 1.1183 0.00000
45 1.3908 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.4621 2.00000
2 -31.3270 2.00000
3 -30.7033 2.00000
4 -30.6126 2.00000
5 -30.3439 2.00000
6 -29.5439 2.00000
7 -29.1177 2.00000
8 -28.9120 2.00000
9 -26.1533 2.00000
10 -21.0309 2.00000
11 -15.3791 2.00000
12 -13.9892 2.00000
13 -13.9590 2.00000
14 -13.5707 2.00000
15 -13.2647 2.00000
16 -12.8835 2.00000
17 -12.7403 2.00000
18 -12.1084 2.00000
19 -11.8068 2.00000
20 -11.6708 2.00000
21 -11.6090 2.00000
22 -11.5178 2.00000
23 -11.4950 2.00000
24 -11.0535 2.00000
25 -10.9097 2.00000
26 -10.7241 2.00000
27 -10.6002 2.00000
28 -10.4890 2.00000
29 -10.1441 2.00000
30 -10.0779 2.00000
31 -9.8920 2.00000
32 -9.2367 2.00000
33 -9.1717 2.00000
34 -8.9246 2.00000
35 -7.9003 2.00000
36 -7.6059 2.00364
37 -7.2838 1.97227
38 -7.2246 1.72809
39 -7.0344 0.30308
40 -1.6524 0.00000
41 -1.1427 0.00000
42 -0.0713 0.00000
43 0.5466 0.00000
44 0.9527 0.00000
45 1.2928 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.4622 2.00000
2 -31.3271 2.00000
3 -30.7032 2.00000
4 -30.6123 2.00000
5 -30.3437 2.00000
6 -29.5439 2.00000
7 -29.1176 2.00000
8 -28.9120 2.00000
9 -26.1531 2.00000
10 -21.0308 2.00000
11 -15.3792 2.00000
12 -13.9881 2.00000
13 -13.9593 2.00000
14 -13.5730 2.00000
15 -13.2648 2.00000
16 -12.8820 2.00000
17 -12.7406 2.00000
18 -12.1066 2.00000
19 -11.8091 2.00000
20 -11.6744 2.00000
21 -11.6020 2.00000
22 -11.5163 2.00000
23 -11.4961 2.00000
24 -11.0548 2.00000
25 -10.9091 2.00000
26 -10.7292 2.00000
27 -10.5995 2.00000
28 -10.4889 2.00000
29 -10.1429 2.00000
30 -10.0786 2.00000
31 -9.8891 2.00000
32 -9.2362 2.00000
33 -9.1706 2.00000
34 -8.9253 2.00000
35 -7.9011 2.00000
36 -7.6064 2.00361
37 -7.2836 1.97168
38 -7.2238 1.72374
39 -7.0344 0.30272
40 -1.6610 0.00000
41 -1.0156 0.00000
42 -0.3527 0.00000
43 0.8912 0.00000
44 0.9772 0.00000
45 1.2336 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.4620 2.00000
2 -31.3271 2.00000
3 -30.7031 2.00000
4 -30.6125 2.00000
5 -30.3440 2.00000
6 -29.5436 2.00000
7 -29.1178 2.00000
8 -28.9119 2.00000
9 -26.1531 2.00000
10 -21.0309 2.00000
11 -15.3790 2.00000
12 -13.9880 2.00000
13 -13.9594 2.00000
14 -13.5726 2.00000
15 -13.2647 2.00000
16 -12.8819 2.00000
17 -12.7407 2.00000
18 -12.1068 2.00000
19 -11.8091 2.00000
20 -11.6749 2.00000
21 -11.6017 2.00000
22 -11.5160 2.00000
23 -11.4956 2.00000
24 -11.0549 2.00000
25 -10.9091 2.00000
26 -10.7292 2.00000
27 -10.5997 2.00000
28 -10.4892 2.00000
29 -10.1434 2.00000
30 -10.0786 2.00000
31 -9.8889 2.00000
32 -9.2366 2.00000
33 -9.1705 2.00000
34 -8.9250 2.00000
35 -7.9015 2.00000
36 -7.6063 2.00361
37 -7.2834 1.97110
38 -7.2239 1.72403
39 -7.0350 0.30670
40 -1.6465 0.00000
41 -1.0222 0.00000
42 -0.3584 0.00000
43 0.7094 0.00000
44 1.1573 0.00000
45 1.2238 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.4620 2.00000
2 -31.3274 2.00000
3 -30.7030 2.00000
4 -30.6123 2.00000
5 -30.3441 2.00000
6 -29.5437 2.00000
7 -29.1174 2.00000
8 -28.9121 2.00000
9 -26.1531 2.00000
10 -21.0310 2.00000
11 -15.3790 2.00000
12 -13.9891 2.00000
13 -13.9590 2.00000
14 -13.5707 2.00000
15 -13.2645 2.00000
16 -12.8834 2.00000
17 -12.7402 2.00000
18 -12.1082 2.00000
19 -11.8069 2.00000
20 -11.6706 2.00000
21 -11.6093 2.00000
22 -11.5178 2.00000
23 -11.4951 2.00000
24 -11.0533 2.00000
25 -10.9096 2.00000
26 -10.7241 2.00000
27 -10.6001 2.00000
28 -10.4891 2.00000
29 -10.1441 2.00000
30 -10.0778 2.00000
31 -9.8921 2.00000
32 -9.2366 2.00000
33 -9.1712 2.00000
34 -8.9240 2.00000
35 -7.9002 2.00000
36 -7.6060 2.00364
37 -7.2837 1.97195
38 -7.2246 1.72821
39 -7.0344 0.30298
40 -1.6667 0.00000
41 -1.1079 0.00000
42 -0.0551 0.00000
43 0.6357 0.00000
44 0.8816 0.00000
45 1.1356 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.4611 2.00000
2 -31.3262 2.00000
3 -30.7021 2.00000
4 -30.6112 2.00000
5 -30.3429 2.00000
6 -29.5425 2.00000
7 -29.1168 2.00000
8 -28.9109 2.00000
9 -26.1520 2.00000
10 -21.0306 2.00000
11 -15.3785 2.00000
12 -13.9873 2.00000
13 -13.9587 2.00000
14 -13.5719 2.00000
15 -13.2636 2.00000
16 -12.8810 2.00000
17 -12.7398 2.00000
18 -12.1062 2.00000
19 -11.8084 2.00000
20 -11.6738 2.00000
21 -11.6009 2.00000
22 -11.5152 2.00000
23 -11.4951 2.00000
24 -11.0537 2.00000
25 -10.9083 2.00000
26 -10.7282 2.00000
27 -10.5984 2.00000
28 -10.4878 2.00000
29 -10.1421 2.00000
30 -10.0779 2.00000
31 -9.8882 2.00000
32 -9.2349 2.00000
33 -9.1693 2.00000
34 -8.9237 2.00000
35 -7.9004 2.00000
36 -7.6053 2.00370
37 -7.2824 1.96840
38 -7.2227 1.71706
39 -7.0335 0.29758
40 -1.6575 0.00000
41 -0.9924 0.00000
42 -0.3218 0.00000
43 0.7738 0.00000
44 1.0947 0.00000
45 1.2975 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
19.969 27.871 0.002 -0.000 -0.002 0.003 -0.000 -0.004
27.871 38.903 0.002 -0.000 -0.003 0.004 -0.000 -0.006
0.002 0.002 4.396 -0.001 0.002 8.204 -0.001 0.004
-0.000 -0.000 -0.001 4.399 0.000 -0.001 8.210 0.000
-0.002 -0.003 0.002 0.000 4.398 0.004 0.000 8.207
0.003 0.004 8.204 -0.001 0.004 15.320 -0.002 0.007
-0.000 -0.000 -0.001 8.210 0.000 -0.002 15.330 0.000
-0.004 -0.006 0.004 0.000 8.207 0.007 0.000 15.326
total augmentation occupancy for first ion, spin component: 1
12.766 -6.951 1.471 0.104 -0.768 -0.595 -0.037 0.311
-6.951 4.040 -0.980 -0.070 0.531 0.371 0.022 -0.199
1.471 -0.980 4.568 -0.240 0.796 -1.436 0.097 -0.351
0.104 -0.070 -0.240 6.720 0.137 0.098 -2.329 -0.055
-0.768 0.531 0.796 0.137 6.193 -0.352 -0.055 -2.095
-0.595 0.371 -1.436 0.098 -0.352 0.482 -0.038 0.146
-0.037 0.022 0.097 -2.329 -0.055 -0.038 0.844 0.021
0.311 -0.199 -0.351 -0.055 -2.095 0.146 0.021 0.745
------------------------ 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 108.38690 2963.59699 -1326.52010 56.49008 12.93365 -237.03725
Hartree 1953.81556 4720.56688 689.36790 -16.02220 55.25146 -154.84112
E(xc) -407.02811 -407.70257 -407.95861 0.12913 -0.12301 -0.40567
Local -3139.66884 -8789.38311 -446.54945 -19.98574 -70.38752 378.30147
n-local -306.39635 -307.51894 -300.97047 2.58362 0.41214 0.28438
augment 150.22330 152.94416 149.98629 -2.36564 0.61242 1.39147
Kinetic 1606.98501 1637.76417 1612.49672 -18.86846 0.73559 11.75729
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.6038937 -9.6537938 -10.0691000 1.9607864 -0.5652761 -0.5494244
in kB -21.7958501 -15.4670896 -16.1324838 3.1415276 -0.9056725 -0.8802753
external PRESSURE = -17.7984745 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 -.249E+02 -.796E+01 -.319E+02 0.255E+02 0.798E+01 -.410E+00 -.788E+00 0.108E+00 0.275E-02 -.331E-02 0.446E-03
-.701E+01 0.714E+02 0.312E+01 -.374E+00 -.724E+02 -.245E+01 0.773E+01 0.885E+00 -.299E+00 -.321E-02 0.350E-02 -.268E-03
0.150E+02 0.308E+02 -.175E+03 -.277E+02 -.567E+02 0.198E+03 0.129E+02 0.261E+02 -.228E+02 -.890E-03 0.259E-02 -.165E-02
0.372E+02 -.181E+03 0.351E+03 -.342E+02 0.203E+03 -.398E+03 -.290E+01 -.221E+02 0.473E+02 0.144E-02 -.400E-02 0.221E-02
-.106E+03 -.208E+03 -.311E+03 0.127E+03 0.236E+03 0.348E+03 -.215E+02 -.279E+02 -.371E+02 0.740E-03 -.629E-02 -.187E-02
0.391E+03 -.418E+02 -.101E+03 -.441E+03 0.312E+02 0.112E+03 0.502E+02 0.105E+02 -.118E+02 0.427E-02 -.150E-02 -.296E-03
0.336E+03 -.470E+02 -.200E+03 -.365E+03 0.733E+02 0.219E+03 0.293E+02 -.264E+02 -.190E+02 0.232E-02 0.552E-02 -.760E-03
-.346E+01 0.231E+03 -.341E+03 0.118E+02 -.260E+03 0.379E+03 -.846E+01 0.292E+02 -.379E+02 -.607E-02 0.251E-03 0.326E-02
-.469E+03 -.133E+03 0.114E+03 0.516E+03 0.144E+03 -.136E+03 -.468E+02 -.113E+02 0.225E+02 -.120E-01 -.127E-02 0.515E-02
0.258E+03 0.210E+03 0.291E+03 -.287E+03 -.233E+03 -.323E+03 0.293E+02 0.224E+02 0.320E+02 -.194E-02 0.143E-02 -.960E-03
-.126E+03 -.395E+02 0.368E+03 0.149E+03 0.633E+02 -.395E+03 -.234E+02 -.233E+02 0.265E+02 -.536E-02 0.126E-01 0.127E-02
-.370E+03 0.152E+03 0.972E+01 0.382E+03 -.155E+03 -.932E+01 -.134E+02 0.271E+01 -.599E+00 -.108E-02 0.277E-02 -.178E-03
-----------------------------------------------------------------------------------------------
-.124E+02 0.201E+02 0.106E+01 0.568E-13 0.000E+00 -.284E-13 0.125E+02 -.201E+02 -.104E+01 -.190E-01 0.123E-01 0.636E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.06212 7.69876 5.39455 -0.080559 -0.192972 0.118247
3.31485 3.49064 5.07120 0.336301 -0.088971 0.363264
4.19688 6.22541 5.54572 0.138426 0.133195 0.150126
3.16345 8.35615 3.97221 0.097900 0.092679 -0.164744
3.73615 8.55712 6.54000 -0.037014 0.161785 -0.024682
1.56141 7.38697 5.74965 0.144047 -0.121077 -0.001325
2.29755 4.56836 5.75277 0.249737 -0.146173 -0.078127
3.55001 2.52877 6.31315 -0.163169 -0.200315 0.203613
5.33859 6.63540 4.94775 0.112661 0.168876 0.001338
2.39516 2.72850 4.02054 0.341568 -0.392481 -0.082021
4.10612 4.54131 4.10573 -0.094322 0.567975 -0.285475
5.52174 3.01012 5.05943 -1.045576 0.017480 -0.200213
-----------------------------------------------------------------------------------
total drift: -0.000096 -0.026269 0.021813
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6776539889 eV
energy without entropy= -59.6369622394 energy(sigma->0) = -59.66409007
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.940 0.489 2.065
2 0.595 0.891 0.500 1.986
3 1.102 1.768 0.029 2.898
4 1.477 3.744 0.007 5.228
5 1.478 3.737 0.006 5.222
6 1.478 3.742 0.006 5.226
7 1.473 3.749 0.005 5.227
8 1.477 3.745 0.006 5.228
9 1.498 3.629 0.015 5.142
10 1.474 3.752 0.006 5.231
11 1.484 3.717 0.005 5.206
12 1.489 3.606 0.001 5.095
--------------------------------------------------
tot 15.66 37.02 1.08 53.75
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. 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): 204.131
User time (sec): 202.975
System time (sec): 1.156
Elapsed time (sec): 204.242
Maximum memory used (kb): 926460.
Average memory used (kb): N/A
Minor page faults: 194206
Major page faults: 0
Voluntary context switches: 2767