#Input file for the anaddb code. Analysis of the SiO2 DDB
#Flags
dieflag 1 ! Frequency-dependent Dielectric tensor flag
ifcflag 1 ! Interatomic force constant flag
thmflag 1 ! Thermal flag. Gives Internal energy, entropy,
! heat capacity, phonon DOS, Debye-Waller factor)
#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
ifcana 1 ! Analysis of the IFCs
ifcout 16 ! Number of IFC's written in the output, per atom
natifc 2 ! Number of atoms in the cell for which ifc's are analysed
atifc 1 4 ! List of atoms
prt_ifc 1 ! Print the interatomic force constants in file ifcinfo.out
#Thermal information
nchan 1250 ! # of channels for the DOS with channel width 1 cm-1
nwchan 5 ! # of different channel widths from this integer down to 1 cm-1
thmtol 0.060 ! Tolerance on thermodynamical function fluctuations
dossum 1 ! Compute also the sum and difference DOS
#Wavevector grid number 1 (coarse grid, from DDB)
brav 4 ! 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 0.5
#Wavevector grid number 2 (series of fine grids, extrapolated from intrat forces)
ng2qpt 12 12 12 ! sample the BZ up to ngqpt2
ngrids 3 ! number of grids of increasing size
q2shft 0.0 0.0 0.5
#Wavevector list number 1 (Reduced coordinates and normalization factor)
nph1l 11 ! number of phonons in list 1
qph1l 0.0 0.0 0.0 1.0
0.0 0.0 0.5 1.0
0.0 0.0 0.45 1.0
0.0 0.0 0.4 1.0
0.0 0.0 0.35 1.0
0.0 0.0 0.3 1.0
0.0 0.0 0.25 1.0
0.0 0.0 0.2 1.0
0.0 0.0 0.15 1.0
0.0 0.0 0.1 1.0
0.0 0.0 0.05 1.0
#Wavevector list number 2 (Gamma point only, with limiting direction
# in cartesian coordinates. )
nph2l 1 ! number of phonons in list 2
qph2l 0.0 0.0 1.0 0.0
# Not the default value, to keep temporal continuity with older versions
symdynmat 0
#%%
#%% [setup]
#%% executable = anaddb
#%% input_ddb = t14.ddb.out
#%% test_chain = t14.in, t15.in
#%% [files]
#%% files_to_test =
#%% t15.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = Unknown
#%% keywords =
#%% description =
#%% Analyze the DDB for quartz build in test 14.
#%% Compute the interatomic force constants, the phonon Density of States,
#%% different thermodynamical functions of temperature,
#%% phonon frequencies in the whole Brillouin zone,
#%% oscillator strengths and mode effective charges at q(0 0 0),
#%% the electronic dielectric tensor, and the (full) dielectric tensor
#%% at zero frequency (so including atomic displacements and
#%% related polarization).
#%% topics = PhononBands, Phonons, Temperature
#%%