# change Fermi energy position wrt t88. GS value is 0.26473 # This is above the real Fermi level, so we are probing phonon coupling with # unoccupied states. elph_fermie 0.4 # 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 prtdos 1 ng2qpt 20 20 20 # 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 8 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1 0.50000000E+00 0.00000000E+00 0.00000000E+00 1 0.00000000E+00 0.50000000E+00 0.00000000E+00 1 0.50000000E+00 0.50000000E+00 0.00000000E+00 1 0.00000000E+00 0.00000000E+00 0.50000000E+00 1 0.50000000E+00 0.00000000E+00 0.50000000E+00 1 0.00000000E+00 0.50000000E+00 0.50000000E+00 1 0.50000000E+00 0.50000000E+00 0.50000000E+00 1 # Keep compatibility with older versions symdynmat 0 #%% #%% [setup] #%% executable = anaddb #%% input_ddb = t86.ddb.out #%% input_gkk = t87o #%% test_chain = t85.in, t86.in, t87.in, t88.in, t89.in, t90.in, t91.in, t92.in, t93.in, t94.in, t95.in #%% [files] #%% files_to_test = #%% t93.out, tolnlines = 16, tolabs = 3.0e-04, tolrel = 4.0e-06, fld_options = -medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = anaddb electron-phonon run: change Fermi energy reference to probe e-p coupling of unocc states #%% topics = PhononWidth, ElPhonTransport #%%