!Input file for the anaddb code. Analysis of the BaTiO3 DDB !Flags - no flags !Wavevector list number 1 (Reduced coordinates and normalization factor) nph1l 2 ! number of phonons in list 1 qph1l 0.0 0.0 0.0 1.0 ! (G point) 0.5 0.0 0.0 1.0 ! (X point) !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 asr 0 #%% #%% [setup] #%% executable = anaddb #%% input_ddb = t23.ddb.out #%% test_chain = t23.in, t24.in #%% [files] #%% files_to_test = #%% t24.out,tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% keywords = #%% authors = Unknown #%% description = #%% Analyze the DDB of test23. Uses asr=0. #%% If asr is set to 1, the results of test 18 are recovered. #%% The effect of asr choice is important in the case #%% of BaTiO3, with the pseudopotentials that were used, #%% see Ph. Ghosez's thesis. #%% The option asr is shown to work on both Gamma and X points : #%% the correction is obtained at Gamma, and transferred to X. #%% Note that a DDB MUST include the Gamma point. #%%