mirror of https://github.com/abinit/abinit.git
123 lines
5.6 KiB
Plaintext
123 lines
5.6 KiB
Plaintext
# Crystalline AlAs : computation of the response to homogeneous
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# electric field and atomic displacements, at q=0
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#
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ndtset 3
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#Ground state calculation
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kptopt1 1 # Automatic generation of k points, taking
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# into account the symmetry
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tolvrs1 1.0d-18 # SCF stopping criterion
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#Response Function calculation : d/dk
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rfelfd2 2 # Activate the calculation of the d/dk perturbation
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rfdir2 1 0 0 # Need to consider the perturbation in the x-direction only
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# This is rather specific, due to the high symmetry of the AlAs crystal
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# In general, just use the default rfdir 1 1 1
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# In the present version of ABINIT (v4.6), symmetry cannot be used
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# to reduce the number of ddk perturbations
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nqpt2 1
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qpt2 0.0 0.0 0.0 # This is a calculation at the Gamma point
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getwfk2 -1 # Uses as input the output wf of the previous dataset
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kptopt2 2 # Automatic generation of k points,
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# using only the time-reversal symmetry to decrease
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# the size of the k point set.
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iscf2 -3 # The d/dk perturbation must be treated
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# in a non-self-consistent way
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tolwfr2 1.0d-22 # Must use tolwfr for non-self-consistent calculations
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# Here, the value of tolwfr is very low.
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#Response Function calculation : electric field perturbation and phonons
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rfphon3 1 # Activate the calculation of the atomic dispacement perturbations
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rfelfd3 3 # Activate the calculation of the electric field perturbation
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rfdir3 1 1 1 # All directions are selected. However, symmetries will be used to decrease
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# the number of perturbations, so only the x electric field is needed
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# (and this explains why in the second dataset, rfdir was set to 1 0 0).
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nqpt3 1
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qpt3 0.0 0.0 0.0 # This is a calculation at the Gamma point
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getwfk3 -2 # Uses as input wfs the output wfs of the dataset 1
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getddk3 -1 # Uses as input ddk wfs the output of the dataset 2
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kptopt3 2 # Automatic generation of k points,
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# using only the time-reversal symmetry to decrease
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# the size of the k point set.
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tolvrs3 1.0d-8
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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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#%% [files]
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#%% files_to_test =
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#%% trf1_5.abo, tolnlines= 1, tolabs= 6.000e-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 =
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#%% Crystalline AlAs : computation of the response to homogeneous
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#%% electric field and atomic displacements, at q=0
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#%%<END TEST_INFO>
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