!Input file for the anaddb code. Analysis of the BaTiO3 DDB !Flags dieflag 2 ! 2=> electronic dielectric tensor only !Wavevector list number 1 (Reduced coordinates and normalization factor) nph1l 7 ! number of phonons in list 1 qph1l 0.0 0.0 0.0 1.0 ! (Gamma point) 0.5 0.0 0.0 1.0 ! (X point) 0.0 0.5 0.5 1.0 ! (M point) 0.5 0.5 0.5 1.0 ! (R point) 0.125 0.125 0.125 1.0 ! (1/4 along the Gamma-R line) 0.25 0.25 0.25 1.0 ! (1/2 along the Gamma-R line) 0.375 0.375 0.375 1.0 ! (3/4 along the Gamma-R line) !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 #%% #%% [setup] #%% executable = anaddb #%% test_chain = t18.abi, t19.abi, t20.abi, t21.abi #%% [files] #%% files_to_test = #%% t18.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% extra_inputs = t18.ddb.in.gz #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% keywords = #%% authors = Unknown #%% description = #%% Analyze a DDB for BaTiO3 (see also tests 19 and 20). Here, #%% no use of IFCs is done. Phonon frequencies at the #%% Gamma, X, M, R and along the Gamma-R line are obtained #%% directly from the DDB. They are to be compared #%% with the data in the TABLE II of Ghosez et al, Ferroelectrics, #%% 206-207, 205 (1998), as well as FIGURE I. #%% At q(1/8 1/8 1/8), the lowest frequency is i 136.7 cm-1 . #%% topics = Phonons #%%