# turn on calculation of the electron-phonon quantities elphflag 1 telphint 0 # Minimalistic kpoint grid - needed for tetrahedron method kptrlatt 4 0 0 0 4 0 0 0 4 elphsmear 0.01 # This input variable is not relevant in the tetrahedron method case mustar 0.136 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 prtnest 1 # print the nesting function along the q-path specified by qpath # note that the k-grid defined by kptrlatt must be orthogonal in reciprocal space # moreover off-diagonal elements are not allowed # i.e kprtlatt = (1 0 0 0 1 1 0 -1 1 ) will not work # 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 #%% test_chain = teph_1.in, teph_2.in, teph_3.in, teph_4.in, teph_5.in, teph_6.in #%% input_ddb = teph_2.ddb.out #%% input_gkk = teph_3o_GKK.bin #%% [files] #%% files_to_test = #%% teph_5.out, tolnlines= 20, tolabs= 3.000e-01, tolrel= 3.000e-02 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = M. Verstraete #%% keywords = EPH_OLD #%% description = anaddb Input file for electron-phonon calculations. #%% topics = PhononWidth #%%