mirror of https://github.com/abinit/abinit.git
77 lines
3.4 KiB
Plaintext
77 lines
3.4 KiB
Plaintext
# Crystalline 8HI
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occopt 6
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tsmear 0.01
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#Definition of the k-point grids
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kptopt 1 # Option for the automatic generation of k points, taking
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# into account the symmetry
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nshiftk 1
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shiftk 0.0 0.0 0.0 # These shifts will be the same for all grids
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ngkpt 1 1 1
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#Definition of the SCF procedure
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nstep 5 # Maximal number of SCF cycles
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toldfe 1.0d-6 # between two consecutive evaluations of total energy
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# differ by less than toldfe (in Hartree)
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diemac 12 # 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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# Data common to the three different datasets
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# Definition of the unit cell: Triclinic
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acell 1.3652185228E+01 1.9310062579E+01 9.8097544562E+00
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angdeg 90.00000116 90.00000117 44.99121644
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tolsym 1.0e-8 # With the default value of tolsym, ABINIT recognize more symmetries than we want.
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strtarget -4.75846d-4 -4.75846d-4 -4.75846d-4 0 0 0
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strprecon 0.1
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# Definition of the atom types
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ntypat 2 # There are two types of atom
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znucl 1 53 # 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 type is H and I.
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# Definition of the atoms
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natom 16 # There are 16 atoms
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typat 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 # They are of two types , that is, H and I.
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xcart 4.4575393774E+00 1.9054055331E+00 1.1215044142E+01
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9.4739271732E-01 -1.5347641011E+00 1.1215042652E+01
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9.6571747909E-01 5.3983758496E+00 1.1215046211E+01
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-2.4756193134E+00 1.8892786634E+00 1.1215044134E+01
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4.4186330990E+00 1.8664452803E+00 6.3101667787E+00
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7.8599773549E+00 5.3755345569E+00 6.3101627548E+00
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4.4369740034E+00 8.7995863589E+00 6.3101642197E+00
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9.2681947032E-01 5.3594230855E+00 6.3101687934E+00
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-2.5251165030E+00 -1.5831110203E+00 1.1215016651E+01
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4.5164792687E+00 -1.5906794232E+00 1.1215014128E+01
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4.5172363318E+00 5.4567912155E+00 1.1215012544E+01
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-2.5302436040E+00 5.4584964054E+00 1.1215015663E+01
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8.6712054180E-01 1.8080285220E+00 6.3101375466E+00
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7.9146019343E+00 1.8063244617E+00 6.3101372695E+00
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7.9094736823E+00 8.8479293887E+00 6.3101379406E+00
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8.6788045533E-01 8.8555031864E+00 6.3101381586E+00
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# Definition of the planewave basis set
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ecut 15.0 # Maximal kinetic energy cut-off, in Hartree
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pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter"
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pseudos "1h.1.hgh, 53i.7.hgh"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t18.abi, t19.abi
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#%% [files]
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#%% files_to_test =
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#%% t18.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium
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#%% [shell]
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#%% post_commands = ww_cp t18o_DEN t19i_DEN
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#%% [paral_info]
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#%% max_nprocs = 1
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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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#%% HI 8 molecule per cell, the cell is triclinic (has to change tolsym as default is too permissive)
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#%% Prepare the density for the next Bader analysis.
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#%% topics = Bader
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#%%<END TEST_INFO>
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