elph_fermie -0.006993 ep_keepbands 1 kptrlatt 4 0 0 0 4 0 0 0 4 # turn on calculation of the electron-phonon quantities elphflag 1 ifltransport 1 ep_scalprod 1 #prtnest 1 # Path in reciprocal space along which the phonon linewidths # and band structure will be calculated nqpath 12 qpath 1/3 1/3 0 0 0 0 1/2 0 0 1/3 1/3 0 1/3 1/3 1/2 0 0 1/2 1/2 0 1/2 1/3 1/3 1/2 1/2 0 1/2 1/2 0 0 0 0 0 0 0 1/2 # Coulomb pseudopotential parameter mustar 0.01 # Minimalistic qpoint grid ngqpt 2 2 2 # Use standard set of temperatures (default for ntemper, tempermin, temperinc) # 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 ifcana 1 ifcout 0 # 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 # 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 2 iatprj_bs 1 2 #%% #%% [setup] #%% executable = anaddb #%% input_gkk = t92o #%% input_ddb = t91.ddb.out #%% test_chain = t90.abi, t91.abi, t92.abi, t93.abi, t94.abi #%% [files] #%% files_to_test = #%% t93.abo, tolnlines = 40, tolabs = 0.015, tolrel = 1.4e-1, fld_options = -easy #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = B. Xu #%% keywords = EPH_OLD #%% description = anaddb test electron phonon coupling with shifted fermi level of hcp Ti #%% topics = PhononWidth, ElPhonTransport #%%