# 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 8 #qpath # 0.0000 0.0000 0.0000 # 0.3750 0.3750 0.7500 # 0.5000 0.5000 1.0000 # 1.0000 1.0000 1.0000 # 0.5000 0.5000 0.5000 # 0.5000 0.0000 0.5000 # 0.5000 0.2500 0.7500 # 0.5000 0.5000 0.5000 nqpath 5 qpath 0.0 0.0 0.0 1/4 1/2 0.0 0.0 1/2 0.0 1.0 1.0 1.0 1/4 1/4 1/4 # Coulomb pseudopotential parameter mustar 0.136 # Minimalistic qpoint grid #ngqpt 2 2 2 #ngqpt 4 4 4 ngqpt 8 8 8 # Force different fermi energy elph_fermie 20.00E-02 #elphsmear 0.001 # impose acoustic sum rule in a symmetric way asr 2 dipdip 0 # bravais lattice necessary brav 1 # qpt grid nqshft 1 q1shft 0.0 0.0 0.0 # ifcflag 1 ifcana 1 # ifc for all atoms? natifc 2 atifc 1 2 # 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 # This line added when defaults were changed (v5.3) to keep the previous, old behaviour symdynmat 0