# turn on calculation of the electron-phonon quantities elphflag 1 # Path in reciprocal space along which the phonon linewidths # and band structure will be calculated nqpath 7 qpath 0.0 0.0 0.0 1/2 1/2 0.0 1 1 1 1/2 1/2 1/2 1/2 1/2 0.0 1/2 3/4 1/4 1/2 1/2 1/2 # Coulomb pseudopotential parameter mustar 0.136 # Minimalistic qpoint grid ngqpt 2 2 2 # impose acoustic sum rule in a symmetric way asr 2 dipdip 0 chneut 0 # bravais lattice necessary brav 1 # qpt grid nqshft 1 q1shft 0.0 0.0 0.0 # ifcflag 1 ifcout 0 ifcana 1 # ifc for all atoms? natifc 0 atifc 1 2 3 # print dielectric matrix with freq dependence dieflag 0 # print out eigenvectors and symmetrize dyn matrix eivec 1 #Wavevector list number 1 (Reduced coordinates and normalization factor) nph1l 1 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1 #%% #%% [setup] #%% executable = anaddb #%% test_chain = t96.abi, t97.abi, t98.abi, t99.abi #%% input_ddb = t97.ddb.out #%% input_gkk = t98o #%% [files] #%% files_to_test = #%% t99.abo, tolnlines = 4, tolabs = 4.000e+03, tolrel = 1.500e-02, fld_options = -easy #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = anaddb run for Ni, from t96 t97 t98. Calculate e-p coupling #%% topics = PhononWidth, ElPhonTransport #%%