#Input file for the anaddb code. Analysis of a restricted SiO2 DDB #Will use only the Gamma point information : compute #Compute LO-TO splitting for different directions, #as well as the dielectric tensor at zero frequency #Flags dieflag 1 ! Frequency-dependent Dielectric tensor flag #Effective charges chneut 2 ! Charge neutrality requirement for effective charges. ! 2=> imposed with weights proportional to screening) #Wavevector list number 1 (Reduced coordinates and normalization factor) nph1l 1 ! Number of phonons in list 1 qph1l 0.0 0.0 0.0 1.0 #Wavevector list number 2 (Gamma point only, with limiting direction # in cartesian coordinates. ) nph2l 2 ! Number of phonons in list 2 qph2l 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 # Not the default value, to keep temporal continuity with older versions symdynmat 0 #%% #%% [setup] #%% executable = anaddb #%% use_files_file = yes #%% [files] #%% files_to_test = t13.out, tolnlines= 0, tolabs= 6.510e-13, tolrel= 4.409e-05 #%% extra_inputs = t13.ddb.in.gz #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = Unknown #%% description = #%% Analyze a simple DDB for quartz, but do not test interatomic #%% force constants (see test 15 for this). Compute phonon frequencies #%% at gamma with and without LO-TO splitting. #%% topics = Phonons #%%