# General informations # ******************** rfmeth 1 enunit 0 eivec 1 chneut 2 selectz 0 # Structural relaxation at fixed polarization # ******************************************* polflag 1 relaxat 1 relaxstr 1 targetpol -1.4 -1.4 -1.4 #%% #%% [setup] #%% executable = anaddb #%% input_ddb = t76.ddb.out #%% test_chain = t75.abi, t76.abi, t77.abi #%% [files] #%% files_to_test = #%% t77.abo, tolnlines = 0, tolabs = 6.010e-08, tolrel = 1.000e-02, fld_options = -easy #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = M. Veithen #%% keywords = #%% description = #%% AlAs, zinc-blende structure. (Test of Na Sai's technique) #%% To impose a polarization on AlAs: #%% compute new values of the cell parameters and atomic positions. #%% (in practical calculations, these operations must be repeated until convergence is reached) #%% topics = ConstrainedPol #%%