!Input file for the anaddb code. Analysis of the BaTiO3 DDB !Flags dieflag 2 ! 2=> electronic dielectric tensor only !Eigenvectors eivec 1 !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 1 ! number of phonons in list 2 qph2l 1.0 0.0 0.0 0.0 #%% #%% [setup] #%% executable = anaddb #%% input_ddb = t18.ddb.in #%% test_chain = t18.abi, t19.abi, t20.abi, t21.abi #%% [files] #%% files_to_test = #%% t21.abo, tolnlines = 14, tolabs = 2.510e-10, tolrel = 1.000e-07 #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% keywords = #%% authors = Unknown #%% description = #%% Analyze a DDB for BaTiO3, same as test18. #%% Compute the phonon frequencies at Gamma, and also output #%% the corresponing eigenvectors. These data can be compared #%% with those published by Ghosez et al, Ferroelectrics 194, 39 (1997), #%% TABLE II, although the normalisation factor is different. #%% For example, the z displacement of mode 1 given by the code #%% is ( .25d-4 , .158d-2 , -.261d-2, -.118d-2 , -.118d-2 ), that #%% multiplied by -60.54 and rounded to the third digit, #%% gives values that appear in the first line of that TABLE II : #%% ( -0.002 , -0.096 , 0.158 , 0.071 , 0.071 ) #%% topics = Phonons #%%