mirror of https://github.com/abinit/abinit.git
83 lines
3.7 KiB
Plaintext
83 lines
3.7 KiB
Plaintext
# Crystalline AlAs : computation of the dynamical matrix at Gamma
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#
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#Response-function calculation, with q=0
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rfphon 1 # Will consider phonon-type perturbation
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nqpt 1 # One wavevector is to be considered
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qpt 0 0 0 # This wavevector is q=0 (Gamma)
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kptopt 2 # Automatic generation of k points, taking
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# into account the time-reversal symmetry only
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tolvrs 1.0d-8 # SCF stopping criterion
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irdwfk 1 # Read the ground-state wavefunctions
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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 # This keyword indicate that the location of the atoms
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# will follow, one triplet of number for each atom
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0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1.
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0.25 0.25 0.25 # Triplet giving the REDUCED coordinate of atom 2.
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#Gives the number of band, explicitely (do not take the default)
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nband 4 # For an insulator (if described correctly as an insulator
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# by DFT), there is no need to include conduction bands
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# in response-function calculations
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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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#Definition of the k-point grid
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kptrlatt -4 4 4 # In cartesian coordinates, this grid is simple cubic, and
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4 -4 4 # actually corresponds to the so-called 8x8x8 Monkhorst-Pack grid.
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4 4 -4 # It might as well be obtained through the use of
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# ngkpt, nshiftk and shiftk .
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#Definition of the SCF procedure
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nstep 15 # 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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#%% test_chain = trf1_1.abi, trf1_2.abi, trf1_3.abi, trf1_4.abi
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#%% input_prefix = trf1_1o
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#%% [files]
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#%% files_to_test =
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#%% trf1_4.abo, tolnlines= 1, tolabs= 4.0e-07, tolrel= 5.000e-08, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = X. Gonze
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#%% keywords = NC, DFPT
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#%% description = Crystalline AlAs : computation of the dynamical matrix at Gamma
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#%%<END TEST_INFO>
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