# Crystalline AlAs: computation of the intrinsic mobility ndtset 6 # General input for e-ph computations optdriver 7 # Enter e-ph code eph_task -4 # Compute only the imaginary part of the self-energy occopt 3 # Fermi-Dirac occupation function (physical T) # Definition of the meshes ngkpt 24 24 24 # k-mesh nshiftk 1 shiftk 0.0 0.0 0.0 ddb_ngqpt 4 4 4 # q-mesh for phonons (from DDB file) eph_ngqpt_fine 24 24 24 # Interpolate e-ph matrix elements on the same # q-mesh as the k-grid getwfk_filepath "teph4mob_4o_DS2_WFK" # Read the dense WFK file getddb_filepath "teph4mob_2_DDB" # We need the DDB and DVDB getdvdb_filepath "teph4mob_3_DVDB" # Definition of the variables related to transport properties tmesh 5.0 59.0 6 # Temperature array at which the mobility will be computed # Change this depending on the concentration you want eph_doping -1e+15 # in |e| cm^-3 sigma_erange1 0 0.10 eV # We compute the lifetimes of electrons only, sigma_erange2 0 0.12 eV # in an energy window of 0.15 eV from the CBM sigma_erange3 0 0.14 eV sigma_erange4 0 0.16 eV sigma_erange5 0 0.18 eV sigma_erange6 0 0.20 eV mixprec 1 # We use single precision in some parts. # It does not affect the precision of the result # but helps decreasing the memory requirements. # boxcutmin 1.1 # Use boxcutmin 1.1 to decrease the memory # requirements. Check that it does not affect # your results by increasing this (up to 2 max). #eph_intmeth 2 # Use of the tetrahedron method (default) ####################################################################### #Common input variables # Definition of the planewave basis set ecut 3 nband 8 #Definition of the unit cell acell 3*10.61 # This is equivalent to 10.61 10.61 10.61 rprim 0.0 0.5 0.5 # In tutorials 1 and 2, these primitive vectors 0.5 0.0 0.5 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1 0.5 0.5 0.0 # that is, the default. #Definition of the atom types ntypat 2 # There are two types of atom znucl 13 33 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, type 1 is the Aluminum, # type 2 is the Arsenic. #Definition of the atoms natom 2 # There are two atoms typat 1 2 # The first is of type 1 (Al), the second is of type 2 (As). xred 0.0 0.0 0.0 0.25 0.25 0.25 pp_dirpath "$ABI_PSPDIR" pseudos "13al.981214.fhi, PseudosTM_pwteter/33as.pspnc" ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% test_chain = teph4mob_1.abi, teph4mob_2.abi, teph4mob_3.abi, teph4mob_4.abi, teph4mob_5.abi, teph4mob_6.abi, teph4mob_7.abi #%% [files] #%% files_to_test = #%% teph4mob_6.abo, tolnlines= 350, tolabs= 220, tolrel= 1.500e-02 #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = G. Brunin, M. Giantomassi #%% keywords = NC, DFPT, EPH, RTA #%% description = #%% E-ph for mobility in semiconductors #%%