mirror of https://github.com/abinit/abinit.git
74 lines
2.6 KiB
Plaintext
74 lines
2.6 KiB
Plaintext
# Computation of the Fermi contact term at the atomic sites in \alpha-Sn
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# Nonmetallic form of tin
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nucfc 1 # requests Fermi contact at each nuclear site
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#Definition of the unit cell
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acell 3*12.262810608 # each primitive vector in rprim is scaled
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# by its value in acell, to give internally
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# cell vectors dimensioned as length in atomic units
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# a-Sn has a cubic conventional cell, so the primitive cell
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# has 60 deg angles
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rprim 0.000000000000000 0.500000000000000 0.500000000000000
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0.500000000000000 0.000000000000000 0.500000000000000
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0.500000000000000 0.500000000000000 0.000000000000000
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#Definition of the atom types and pseudopotentials
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ntypat 1 # one types of atom
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znucl 50 # atomic number of atoms, will be cross checked against pseudopotential files
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# here Tin (50) is the atom type
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pp_dirpath "$ABI_PSPDIR" # pseudopotential directory
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pseudos "Psdj_paw_pbe_std/Sn-sp.xml"
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#Definition of the atoms
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natom 2 # 2 atoms in the primitive unit cell
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typat 1 1 # atoms listed as Sn Sn
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# next are the atomic positions
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# xred gives them in units of the cell translation vectors, as is commonly
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# done in crystallography
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xred 0.000000000000000 0.000000000000000 0.000000000000000
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0.250000000000000 0.250000000000000 0.250000000000000
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#Numerical parameters of the calculation : planewave basis set and k point grid
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ecut 15 # plane wave cutoff energy, always need to check convergence of ecut in real runs
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pawecutdg 20 # cutoff energy for PAW fine grid
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ngkpt 4 4 4 # Parameters of Monkhorst-Pack kpoint grid. Convergence should be checked for
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# this parameter as well.
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nshiftk 4 # the default M-P shift of 1/2, 1/2, 1/2 breaks the symmetry of the
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# reciprocal lattice but these shifts preserve it. See the abinit
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# documentation for the shiftk input variable
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shiftk
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0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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#Parameters for the SCF procedure
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nstep 10
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tolvrs 1.0D-18
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# suppress printing of density, wavefunctions, etc for this tutorial
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prtden 0
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prtwf 0
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prteig 0
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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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#%% tnuc_3.abo, tolnlines= 3, tolabs= 6.000e-10, tolrel= 3.000e-10
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = J. Zwanziger
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#%% keywords = PAW
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#%% description =
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#%% topics = EFG, SmartSymm
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#%%<END TEST_INFO>
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