mirror of https://github.com/abinit/abinit.git
111 lines
4.1 KiB
Plaintext
111 lines
4.1 KiB
Plaintext
# Input for Positron tutorial
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# Second step of the tutorial on electron-positron annihilation
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# Positron lifetime calculation within PAW
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# Si monovacancy, "conventional" scheme
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#Define the different datasets
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ndtset 2 # 2 datasets
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#FIRST DATASET
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positron1 0 # Dataset 1 is a simple electronic GS calculation
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#SECOND DATASET
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positron2 1 # Dataset 2 is a positronic GS calculation
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getden2 1 # in presence of the previous electronic density
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kptopt2 0 # Use only k=gamma point
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ixcpositron2 1 # We are using the Boronski and Nieminen parametrization
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posocc2 1 # 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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#-------------------------------------------------------------------------------
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#Definition of data common to all datasets
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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, non primitive cell)
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0.0 1.0 1.0
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1.0 0.0 1.0
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1.0 1.0 0.0
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chkprim 0 # Do not stop if cell is not primitive
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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 15 # There are 15 atoms
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typat 15*1 # They all are of type 1, that is, Silicon
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xred # Location of the 15 atoms (one triplet per atom):
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0.0 0.0 0.0
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0.0 0.0 0.5
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0.0 0.5 0.0
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0.5 0.0 0.0
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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0.5 0.5 0.5
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0.125 0.125 0.125
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0.125 0.125 0.625
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0.125 0.625 0.125
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0.625 0.125 0.125
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0.125 0.625 0.625
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0.625 0.125 0.625
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0.625 0.625 0.125
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# 0.625 0.625 0.625 # We remove one Si atom
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#Definition of bands and occupation numbers
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nband 36 # Compute 36 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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kptopt 1 # Automatic generation of k points, taking into account the symmetry
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ngkpt 2 2 2 # This is a 2 2 2 grid based on the primitive vectors of the recip. space
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nshiftk 1 # We do not shift the grid in order to have Gamma point in it
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shiftk 0. 0. 0.
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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 residual
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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 1 # 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_2.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, 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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#%% Second step of the tutorial on electron-positron annihilation
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#%% Positron lifetime calculation within PAW
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#%% Si monovacancy, "conventional" scheme
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#%%<END TEST_INFO>
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