mirror of https://github.com/abinit/abinit.git
134 lines
5.4 KiB
Plaintext
134 lines
5.4 KiB
Plaintext
# Crystalline AlAs: computation of the phonon spectrum
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ndtset 10
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# Set 1: ground state self-consistency
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getwfk1 0 # Cancel default
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kptopt1 1 # Automatic generation of k points, taking
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# into account the symmetry
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nqpt1 0 # Cancel default
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tolvrs1 1.0d-18 # SCF stopping criterion (modify default)
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rfphon1 0 # Cancel default
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# Q vectors for all datasets
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# Complete set of symmetry-inequivalent qpt chosen to be commensurate
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# with the kpt mesh so that only one set of GS wave functions is needed.
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# Generated automatically by running GS calculation with
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#
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# kptopt = 1
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# nshift = 0
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# shiftk = 0 0 0
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#
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# (to include gamma) and taking output kpt set file.
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# Set nstep=1 so that only one iteration is performed or use `abinit ... --dry-run` command line option.
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nqpt 1 # One qpt for each dataset (only 0 or 1 allowed)
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# This is the default for all datasets and must
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# be explicitly turned off for dataset 1.
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qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00
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qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00
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qpt6 2.50000000E-01 2.50000000E-01 0.00000000E+00
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qpt7 5.00000000E-01 2.50000000E-01 0.00000000E+00
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qpt8 -2.50000000E-01 2.50000000E-01 0.00000000E+00
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qpt9 5.00000000E-01 5.00000000E-01 0.00000000E+00
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qpt10 -2.50000000E-01 5.00000000E-01 2.50000000E-01
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# Set 2: Response function calculation of d/dk wave function
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iscf2 -3 # Need this non-self-consistent option for d/dk
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kptopt2 2 # Modify default to use time-reversal symmetry
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rfphon2 0 # Cancel default
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rfelfd2 2 # Calculate d/dk wave function only
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tolwfr2 1.0d-22 # Use wave function residual criterion instead
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# Set 3: Response function calculation of Q=0 phonons and electric field perturbation.
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getddk3 2 # Take d/dk wave functions from last dataset
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kptopt3 2 # Modify default to use time-reversal symmetry
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rfelfd3 3 # Electric-field perturbation response only
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# Sets 4-10: Finite-wave-vector phonon calculations (defaults for all datasets)
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getwfk 1 # Use GS wave functions from dataset 1
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kptopt 3 # Need full k-point set for finite-Q response
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rfphon 1 # Do phonon response
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tolvrs 1.0d-8 # This default is active for sets 3-10
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#######################################################################
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# Common input variables
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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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# Gives the number of band, explicitly (do not take the default)
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nband 4
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# Exchange-correlation functional
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ixc 1 # LDA Teter Pade parametrization
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# Definition of the planewave basis set
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ecut 3.0 # Maximal kinetic energy cut-off, in Hartree
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# This is way too low!!
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# Definition of the k-point grid
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ngkpt 4 4 4
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nshiftk 4 # Use one copy of grid only (default)
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shiftk 0.0 0.0 0.5 # This gives the usual fcc Monkhorst-Pack grid
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0.0 0.5 0.0
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0.5 0.0 0.0
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0.5 0.5 0.5
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# Definition of the SCF procedure
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nstep 25 # Maximal number of SCF cycles
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diemac 9.0 # Although this is not mandatory, it is worth to
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# precondition the SCF cycle. The model dielectric
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# function used as the standard preconditioner
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# is described in the "dielng" input variable section.
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# The dielectric constant of AlAs is smaller that the one of Si (=12).
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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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#%% exclude_builders = eos_nvhpc_*, eos_gnu_13.2_serial
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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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#%% [files]
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#%% files_to_test =
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#%% teph4mob_1.abo, tolnlines= 90, tolabs= 3.000e-02, tolrel= 6.000e-03
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = G. Brunin, M. Giantomassi
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#%% keywords = NC, DFPT, EPH
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#%% description =
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#%% Preparatory steps for computing phonon-limited mobility in semiconductors
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#%%<END TEST_INFO>
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