ep_keepbands 1 kptrlatt 2 0 0 0 2 0 0 0 4 # test output of boltztrap format frequencies outboltztrap 1 ng2qpt 8 8 8 # 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 #%% test_chain = t72.abi, t73.abi, t74.abi, t75.abi, t76.abi #%% input_ddb = t73.ddb.out #%% input_gkk = t74o #%% [files] #%% files_to_test = #%% t76.abo, tolnlines = 20, tolabs = 1.1, tolrel = 1.1, fld_options = -easy; #%% t76_BTRAP, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = M. Verstraete #%% keywords = #%% description = #%% anaddb run using standard integration method #%% also tests the *atprj_bs variables, for atomic projections of the phonon band structure #%% topics = PhononBands, ElPhonTransport #%%