# 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 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 #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 #%% input_ddb = teph_2.ddb.out #%% input_gkk = teph_3o_GKK.bin #%% test_chain = teph_1.in, teph_2.in, teph_3.in, teph_4.in, teph_5.in, teph_6.in #%% [files] #%% files_to_test = #%% teph_4.out, tolnlines= 300, tolabs= 3.010e-05, tolrel= 6.000e-07, fld_options=-medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = M. Verstraete #%% keywords = EPH_OLD #%% description = anaddb input file for electron-phonon calculation. #%% topics = PhononWidth #%%