mirror of https://github.com/abinit/abinit.git
89 lines
3.4 KiB
Plaintext
89 lines
3.4 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
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#Definition of the unit cell
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acell 3*10.195 # This is equivalent to 10.195 10.195 10.195
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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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pp_dirpath "$ABI_PSPDIR" # This is the path to the directory were
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# pseudopotentials for tests are stored
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pseudos "Psdj_nc_sr_04_pw_std_psp8/Si.psp8"
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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 12.0 # Maximal kinetic energy cut-off, in Hartree
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#Definition of the SCF procedure
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nstep 20 # 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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#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 # This value is WAY TOO LARGE for most realistic studies of materials
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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 # will have three segments in the band structure
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nband2 8
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ndivsm2 10 # 10 divisions of the smallest of the 3 segments, delimited
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# by the 4 points defined by kptbounds.
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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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##############################################################
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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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#%% tbase3_5.abo, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% 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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#%%<END TEST_INFO>
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