# MgB2: Computation of the isotropic Migdal-Eliashberg Tc optdriver 7 eph_task 1 getddb_filepath "MgB2_eph4isotc/flow_mgb2_phonons/w1/outdata/out_DDB" getwfk_filepath "teph4isotc_4o_DS1_WFK" getdvdb_filepath "teph4isotc_1_DVDB" structure "abifile:MgB2_eph4isotc/flow_mgb2_phonons/w0/t0/outdata/out_DEN.nc" ddb_ngqpt 4 4 4 eph_ngqpt_fine 6 6 6 dipdip 0 # No treatment of the dipole-dipole part. OK for metals #eph_intmeth 2 # Tetrahedron method eph_intmeth 1 eph_fsewin 0.3 eV #eph_intmeth 1 #eph_fsmear -1.0 eph_fsmear 0.1 eV # Tricks to make EPH calculations faster. mixprec 1 boxcutmin 1.1 # K-mesh: must be consistent with the one used to generate the WFK file ngkpt 18 18 18 nshiftk 1 shiftk 0.0 0.0 0.0 # Compute phonon bands along this q-path. ph_nqpath 8 ph_qpath 0.0 0.0 0.0 # Gamma 1/3 1/3 0.0 # K 0.5 0.0 0.0 # M 0.0 0.0 0.0 # Gamma 0.0 0.0 0.5 # A 1/3 1/3 0.5 # H 0.5 0.0 0.5 # L 0.0 0.0 0.5 # A #COMMON INPUT DATA########################################################### ecut 38.0 nband 8 occopt 4 # Marzari smearing tsmear 0.02 pp_dirpath "$ABI_PSPDIR/Pseudodojo_nc_sr_04_pw_standard_psp8/" pseudos "Mg-low.psp8, B.psp8" ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% exclude_builders = eos_nvhpc_23.1_elpa, eos_nvhpc_23.9_elpa #%% test_chain = teph4isotc_1.abi, teph4isotc_2.abi, teph4isotc_3.abi, teph4isotc_4.abi, #%% teph4isotc_5.abi, teph4isotc_6.abi, teph4isotc_7.abi, #%% [files] #%% use_git_submodule = MgB2_eph4isotc #%% files_to_test = #%% teph4isotc_5.abo, tolnlines= 200, tolabs= 3.000e-02, tolrel= 6.000e-03 #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC, DFPT, EPH #%% description = Computation of the isotropic Migdal-Eliashberg Tc #%%