!Input file for the anaddb code. Analysis of the ZrO2 DDB
!Flags
dieflag 1 ! Frequency-dependent Dielectric tensor flag
ifcflag 1 ! Interatomic force constant flag
ifcout 0
! eivec 3 ! Output eigenvectors in lwf-formatted file
!Effective charges
chneut 2 ! Charge neutrality requirement for effective charges.
! 2=> imposed with weights proportional to screening)
!Interatomic force constant info
dipdip 1 ! Dipole-dipole interaction treatment
!Wavevector grid number 1 (coarse grid, from DDB)
brav 2 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
ngqpt 2 2 2 ! Monkhorst-Pack indices
nqshft 1 ! number of q-points in repeated basic q-cell
q1shft 0.0 0.0 0.0
!Wavevector list number 1 (Reduced coordinates and normalization factor)
nph1l 13 ! number of phonons in list 1
qph1l 0.00 0.00 0.00 1.0
0.05 0.00 0.05 1.0
0.10 0.00 0.10 1.0
0.15 0.00 0.15 1.0
0.20 0.00 0.20 1.0
0.25 0.00 0.25 1.0
0.30 0.00 0.30 1.0
0.35 0.00 0.35 1.0
0.40 0.00 0.40 1.0
0.45 0.00 0.45 1.0
0.50 0.00 0.50 1.0
0.00 0.00 0.50 1.0
0.50 0.50 0.50 1.0
!Wavevector list number 2 (Gamma point only, with limiting direction
! in cartesian coordinates. )
nph2l 1 ! number of phonons in list 2
qph2l 1.0 0.0 1.0 0.0
#%%
#%% [setup]
#%% executable = anaddb
#%% [files]
#%% files_to_test =
#%% t22.out, tolnlines = 3, tolabs = 4.0e-10, tolrel = 1.1e+00
#%% extra_inputs = t22.ddb.in.gz
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% keywords =
#%% authors = F. Detraux
#%% description =
#%% Analyze a DDB for ZrO2, containing only the dynamical
#%% matrices at Gamma, X and L.
#%% Generate the IFC using a rough sampling, based on Gamma and X
#%% only, then produces the phonon band structure along Gamma-X,
#%% as well as in L.
#%% The degeneracies can be compared with those of
#%% Detraux et al, Phys. Rev. Lett. 81, 3297 (1998).
#%% The errors produced with this sampling are still large, as can be
#%% judged from the comparison at L. The frequencies (in cm-1) from the DDB are
#%% 128.8 (2-deg), 271.4, 413.7 (2-deg), 518.2, 521.8 (2-deg), 598.1 ;
#%% while from the IFCs, using the interpolation, they are
#%% 152.5 (2-deg), 290.8, 429.6 (2-deg), 434.6 (2-deg), 551.9, 576.0 .
#%% The same DDB allows to generate a slightly better sampling, by using
#%% nqshft=2 and two shifts (0.0 0.0 0.0) and (0.5 0.5 0.5).
#%% In this case, the L point is used for the interpolation. The comparison
#%% can be done at the level of the mid-point between Gamma and X :
#%% from the GX grid, one gets
#%% 107.0 (2-deg), 260.3, 295.5 (2-deg), 394.3, 577.0 (2-deg), 682.1 ;
#%% from the GXL grid, one gets
#%% 106.3 (2-deg), 262.6, 302.7 (2-deg), 403.8, 582.5 (2-deg), 684.2 ;
#%% while directly from the ABINIT code, one gets
#%% 106.3 (2-deg), 270.0, 277.9 (2-deg), 443.2, 581.6 (2-deg), 681.6 .
#%% This is not yet satisfactory.
#%% More points are needed for better results, the next interesting grid
#%% being obtained by changing ngqpt from 2 2 2 to 4 4 4 in the t22.in file.
#%% Two additional dynamical matrices are then needed.
#%% topics = PhononBands
#%%