mirror of https://github.com/abinit/abinit.git
95 lines
3.5 KiB
Plaintext
95 lines
3.5 KiB
Plaintext
# Crystalline AlAs: computation of the intrinsic mobility
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# General input for e-ph computations
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optdriver 7 # Enter e-ph code
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eph_task -4 # Compute only the imaginary part of the self-energy
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occopt 3 # Fermi-Dirac occupation function
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# This corresponds to the physical temperature for electrons
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# Definition of the meshes
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ngkpt 24 24 24 # k-mesh used to generate the WFK
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nshiftk 1
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shiftk 0.0 0.0 0.0
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ddb_ngqpt 4 4 4 # q-mesh used for the phonons (from DDB)
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eph_ngqpt_fine 24 24 24 # Interpolate e-ph matrix elements in q-space
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# on the same mesh as the k-grid
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getwfk_filepath "teph4mob_4o_DS2_WFK" # Read the dense WFK file
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getddb_filepath "teph4mob_2_DDB" # We need the DDB and DVDB
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getdvdb_filepath "teph4mob_3_DVDB"
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############################################
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# Variables related to transport properties
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############################################
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tmesh 5.0 59.0 6 # List of Temperatures for which the mobility will be computed
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# Change this depending on the concentration you want
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eph_doping -1e+15 # in |e| cm^-3
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sigma_erange 0 0.15 eV # We compute the lifetimes of electrons only,
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# in an energy window of 0.15 eV from the CBM
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mixprec 1 # We use single precision in some parts.
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# It does not affect the precision of the result
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# but helps decreasing the memory requirements.
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boxcutmin 1.1 # Use boxcutmin 1.1 to decrease the memory
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# requirements. Check that it does not affect
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# your results by increasing this (up to 2 max).
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#eph_intmeth 2 # Use of the tetrahedron method (default)
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#######################################################################
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# Common input variables
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# Definition of the planewave basis set
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ecut 3
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nband 8
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# Definition of the unit cell
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acell 3*10.61 # This is equivalent to 10.61 10.61 10.61
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rprim 0.0 0.5 0.5 # In tutorials 1 and 2, these primitive vectors
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0.5 0.0 0.5 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1
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0.5 0.5 0.0 # that is, the default.
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# Definition of the atom types
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ntypat 2 # There are two types of atom
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znucl 13 33 # The keyword "znucl" refers to the atomic number of the
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# possible type(s) of atom. The pseudopotential(s)
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# mentioned in the "files" file must correspond
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# to the type(s) of atom. Here, type 1 is the Aluminum,
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# type 2 is the Arsenic.
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# Definition of the atoms
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natom 2 # There are two atoms
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typat 1 2 # The first is of type 1 (Al), the second is of type 2 (As).
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xred 0.0 0.0 0.0
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0.25 0.25 0.25
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pp_dirpath "$ABI_PSPDIR"
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pseudos "13al.981214.fhi, PseudosTM_pwteter/33as.pspnc"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = teph4mob_1.abi, teph4mob_2.abi, teph4mob_3.abi, teph4mob_4.abi, teph4mob_5.abi, teph4mob_6.abi, teph4mob_7.abi
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#%% exclude_builders = eos_nvhpc_*, eos_gnu_13.2_serial
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#%% [files]
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#%% files_to_test =
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#%% teph4mob_5.abo, tolnlines= 80, tolabs= 600, tolrel= 6.000e-03
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = G. Brunin, M. Giantomassi
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#%% keywords = NC, DFPT, EPH, RTA
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#%% description =
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#%% E-ph for mobility in semiconductors
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#%%<END TEST_INFO>
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