ddb_filepath = "t91.ddb.out" gkk_filepath = "t92o" ddk_filepath = "t94.ddk" eph_prefix = "t94" output_file = "t94.out" outdata_prefix = "t94_outdata" ep_extrael 0.1 band_gap 100 # means no use ep_keepbands 1 kptrlatt 4 0 0 0 4 0 0 0 4 # turn on calculation of the electron-phonon quantities elphflag 1 ifltransport 3 ep_scalprod 0 #prtnest 1 # Path in reciprocal space along which the phonon linewidths # and band structure will be calculated nqpath 5 qpath 0.000 0.0000 0.0000 !(gamma point) 0.5 0.5 -0.5 !(H point) 0.25 0.25 0.25 !(P point) 0.0 0.0 0.0 !(gamma point) 0.5 0.0 0.0 !(N point) # Coulomb pseudopotential parameter mustar 0.01 # Minimalistic qpoint grid ngqpt 2 2 2 # Use standard set of temperatures (default for ntemper, tempermin, temperinc) dipdip 0 chneut 0 # bravais lattice necessary brav 1 # qpt grid nqshft 1 q1shft 0.0 0.0 0.0 # ifcflag 1 ifcana 1 ifcout 0 # ifc for all atoms? natifc 0 atifc 1 # print dielectric matrix with freq dependence dieflag 0 # print out eigenvectors and symmetrize dyn matrix eivec 1 # test frozen phonon displacements in supercells freeze_displ 10 #Wavevector list number 1 (Reduced coordinates and normalization factor) nph1l 2 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1 0.50000000E+00 0.00000000E+00 0.00000000E+00 1 # get atomic projected phonon band structures: uses the qph1l by default natprj_bs 1 iatprj_bs 1 #%% #%% [setup] #%% executable = anaddb #%% input_gkk = t92o #%% input_ddb = t91.ddb.out #%% test_chain = t90.in, t91.in, t92.in, t93.in, t94.in #%% [files] #%% files_to_test = #%% t94.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00; #%% t94_outdata_ep_SBK, tolnlines = 50, tolabs = 8.0e-07, tolrel = 7.0e-05 #%% [shell] #%% pre_commands = #%% iw_cp t94.ddk t94.ddk; #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = B. Xu #%% keywords = #%% description = #%% anaddb test electron phonon coupling electron lifetime calculation, on bcc Li #%% topics = PhononWidth, ElPhonTransport #%%