mirror of https://github.com/abinit/abinit.git
118 lines
5.0 KiB
Plaintext
118 lines
5.0 KiB
Plaintext
# Input for Positron tutorial
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# Fifth step of the tutorial on electron-positron annihilation
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# Doppler spectrum calculation within PAW
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# Si, 2 atoms in the box
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#To perform a self-consistent electron-positron calculation, we need only one dataset
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#-------------------------------------------------------------------------------
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#Definition of variables specific to electron-positron calculation
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#TC-DFT Self-consistent cycle
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positron -10 # We perform automatic calculation of electrons and positron densities
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# in the two-component DFT context (storing wavefunctions in memory)
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# Automatic electron-positron loop has to be switched on in Doppler calculations
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# to have both electron and positron wavefunctions in memory
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posnstep 2 # Maximum number of electon and positron steps = 2
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# We simulate a delocalized positron, so we only perform two steps
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# of electon-positron calculations. It means that the electronic
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# wavefunction is not affected by the positron.
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posdoppler 1 # Activation of Doppler broadening calculation
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ixcpositron 1 # We are using the Boronski and Nieminen parametrization
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posocc 1.0 # Occupation number for the positron
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# (should be set <1 for bulk calculation with a small cell).
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# Here the zero positron density limit is used,
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# so results do not depend on posocc.
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# Note about Brillouin zone sampling:
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# In Doppler calculation we need to have a uniform k-point grid
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# in the momentum space. Symmetries are not used,
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# so the full grid needs to be specified.
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#-------------------------------------------------------------------------------
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#Definition of the unit cell
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acell 3*5.43 angstrom # Lengths of the primitive vectors (exp. param. in angstrom)
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rprim # 3 orthogonal primitive vectors (FCC lattice)
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0.0 1/2 1/2
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1/2 0.0 1/2
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1/2 1/2 0.0
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#Definition of the atom types and pseudopotentials
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ntypat 1 # There is only one type of atom
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znucl 14 # Atomic number of the possible type(s) of atom. Here silicon.
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pp_dirpath "$ABI_PSPDIR" # Path to the directory were
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# pseudopotentials for tests are stored
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pseudos "Psdj_paw_pw_std/Si.xml" # Name and location of the pseudopotential
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#Definition of the atoms
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natom 2 # There are two atoms
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typat 1 1 # They both are of type 1, that is, Silicon
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xred # Location of the atoms:
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0.0 0.0 0.0 # Triplet giving the reduced coordinates of atom 1
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1/4 1/4 1/4 # Triplet giving the reduced coordinates of atom 2
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#Definition of bands and occupation numbers
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nband 6 # Compute 6 bands
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occopt 1 # Automatic generation of occupation numbers, as a semiconductor
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#Numerical parameters of the calculation : planewave basis set and k point grid
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ecut 8. # Maximal plane-wave kinetic energy cut-off, in Hartree
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pawecutdg 15. # Max. plane-wave kinetic energy cut-off, in Ha, for the PAW double grid
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# In Doppler broadening calculation we need to have a uniform
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# k-point grid in the momentum space. Symmetries are not used,
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# so the full grid needs to be specified.
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kptopt 0 # - Option for manual setting of k-points
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istwfk *1 # - No time-reversal symmetry optimization
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nkpt 8 # - Corresponds to a 2x2x2 grid, denser grids may be needed to get converged spectra
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kpt # - K-point coordinates in reciprocal space:
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0 0 0
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0 0 0.5
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0 0.5 0
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0.5 0 0
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0 0.5 0.5
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0.5 0 0.5
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0.5 0.5 0
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0.5 0.5 0.5
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#Parameters for the SCF procedure
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nstep 50 # Maximal number of SCF cycles.
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tolvrs 1.0d-8 # Will stop when, twice in a row, the difference
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# between two consecutive evaluations of potential/density
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# differ by less than tolvrs
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#Miscelaneous parameters
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prtwf 0 # Do not print wavefunctions
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prtden 0 # Do not print density (electronic and/or positronic)
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prteig 0 # Do not print eigenvalues
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optforces 0 # Forces computation is not relevant here
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optstress 0 # Stress tensor computation is not relevant here
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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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#%% tpositron_5.abo, tolnlines= 5, tolabs= 3.0e-2, tolrel= 4.3e-2, fld_options= -easy
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = J. Wiktor
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#%% keywords = POSITRON,PAW
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#%% description =
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#%% Input for Positron tutorial
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#%% Fifth step of the tutorial on electron-positron annihilation
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#%% Doppler spectrum calculation within PAW
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#%% Si, 2 atoms in the box
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#%%<END TEST_INFO>
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