mirror of https://github.com/abinit/abinit.git
91 lines
3.3 KiB
Plaintext
91 lines
3.3 KiB
Plaintext
# Crystalline silicon
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#
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# Computation of the band structure.
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# First, a SCF density computation, then a non-SCF band structure calculation.
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ndtset 2 prtwf 0 prtden 0
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#Dataset 1 : usual self-consistent calculation
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kptopt1 1 # Option for the automatic generation of k points,
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# taking into account the symmetry
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nshiftk1 4
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shiftk1 0.5 0.5 0.5 # These shifts will be the same for all grids
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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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ngkpt1 4 4 4
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prtden1 1 # Print the density, for use by dataset 2
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toldfe1 1.0d-6
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#Dataset 2 : the band structure
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iscf2 -2
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getden2 -1
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kptopt2 -3
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nband2 8
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ndivk2 10 12 17 # 10, 12 and 17 divisions of the 3 segments, delimited
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# by 4 points.
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kptbounds2 0.5 0.0 0.0 # L point
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0.0 0.0 0.0 # Gamma point
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0.0 0.5 0.5 # X point
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1.0 1.0 1.0 # Gamma point in another cell.
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tolwfr2 1.0d-12
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enunit2 1 # Will output the eigenenergies in eV
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#Definition of the unit cell
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acell 3*10.217 # This is equivalent to 10.217 10.217 10.217
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rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
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0.5 0.0 0.5
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0.5 0.5 0.0
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#Definition of the atom types
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ntypat 1 # There is only one type of atom
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znucl 14 # 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, the only type is Silicon.
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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 # 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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1/4 1/4 1/4 # Triplet giving the REDUCED coordinate of atom 2.
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#Definition of the planewave basis set
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ecut 8.0 # Maximal kinetic energy cut-off, in Hartree
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#Definition of the SCF procedure
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nstep 10 # Maximal number of SCF cycles
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diemac 12.0 # 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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# Here, we follow the prescription for bulk silicon.
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pp_dirpath "$ABI_PSPDIR"
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pseudos "14Si_pade-q4"
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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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#%% t54.abo, tolnlines = 3, tolabs = 5.000e-10, tolrel = 4.000e-10
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = S. Caravati
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#%% keywords =
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#%% description =
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#%% Crystalline Silicon to test the CP2K pseudopotential implementation with
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#%% the new pseudo type: pspcod 10 (same formalism as HGH pseudopotentials, pspcod 3).
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#%% Same input file as t35.in of tests/tutorial, the only difference is that
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#%% in the test the used pseudo is taken from the CP2K library.
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#%% (http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/abinit/)
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#%% The bandstructure is in agreement with that calculated in the tutorial
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#%% example with the pspcod=1 pseudopotential.
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#%%<END TEST_INFO>
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