!This is the continuing calculation of t67 in anaddb !for GaAs in hypothetical wurzite (hexagonal) structure !the flags dieflag 4 elaflag 4 !the flag for the elastic constant piezoflag 7 instrflag 1 !the flag for the internal strain tensor ! Wavevector list number 1 nph1l 1 !number of phonons in list 1 qph1l 0.0 0.0 0.0 1.0 !the Gamma point ! Wave vector list no. 2 nph2l 1 !number of phonons in list 2 qph2l 0.0 0.0 1.0 0.0 ! why here the normalization factor is 0 #%% #%% [setup] #%% executable = anaddb #%% input_ddb = t67o_DS3_DDB #%% test_chain = t67.in, t68.in #%% [files] #%% files_to_test = #%% t68.out, tolnlines = 1, tolabs = 5.637e-05, tolrel = 1.001e+00, fld_options = -easy #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = X. Wu #%% keywords = #%% description = #%% This is the anaddb calculation for the case #67 ,which uses DDB file #%% generated by previous calculation. In this run, several tensors under #%% different boundary conditions are computed. They are respectly: relaxed ion #%% dielectric tensor, free-stress dielectric tensor; relaxed ion elastic #%% (and compliance) tensors under fixed-electric and under fixed- #%% displacement field boundary conditions; internal strain tensors ( #%% force response and displacement response); relaxed ion piezoelectric #%% tensors of several different definations (e, d, g, h tensors). #%% Please refer to doc/theory/vanderbilt-anaddb-notes.pdf for details. #%% In the previous version, only relaxed(clamped) ion dielectric, piezoelectric, #%% elastic tensors and internal strain tensors were computed. In this new version, #%% piezoelectric (d, g, h tensors), free-stress dielectric tensor, elastic #%% tensors at fixed displacement filed and elastic tensor with stress correction #%% are the new abilities of anaddb. #%% topics = Elastic #%%