mirror of https://github.com/abinit/abinit.git
73 lines
2.8 KiB
Plaintext
73 lines
2.8 KiB
Plaintext
# Crystalline aluminum
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#
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# A first step in the determination of the surface energy of aluminum :
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# changing the orientation of the cell.
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#Definition of the unit cell
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acell 3*7.5593333886E+00 # Lattice parameters of bulk aluminum obtained
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# in the previous calculation.
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rprim 0.5 -0.5 0.0 # These values will define a cell with two atoms,
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0.5 0.5 0.0 # non-primitive, with a different orientation
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0.0 0.0 1.0 # than the primitive cell.
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chkprim 0 # This input variable allows to use non-primitive unit
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# cells. Please, do not use it in other cases,
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# you might miss a primitive cell, faster to handle.
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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 13 # 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 Aluminum
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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/Al.psp8"
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# Name and location of the pseudopotential
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#Definition of the atoms
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natom 2 # There are two atoms in this doubled cell
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typat 2*1 # These atoms are of type 1, that is, Aluminum
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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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0.5 0.5 0.5 # Triplet giving the REDUCED coordinate of atom 2.
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#Definition of the planewave basis set
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ecut 6.0 # Maximal kinetic energy cut-off, in Hartree
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#Definition of the k-point grids
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ngkpt 4 4 4
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nshiftk 2
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shiftk 0.5 0.0 0.5
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0.0 0.5 0.5
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#Definition of the SCF procedure
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nstep 10 # Maximal number of SCF cycles
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toldfe 1.0d-6 # This value is WAY TOO LARGE for most realistic studies of materials
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#Definition of occupation numbers
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occopt 4
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tsmear 0.04
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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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#%% tbase4_4.abo, tolnlines= 7, tolabs= 2.008e-10, tolrel= 4.000e-06
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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 aluminum
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#%%
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#%% A first step in the determination of the surface energy of aluminum :
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#%% changing the orientation of the cell.
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#%% topics = UnitCell
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#%%<END TEST_INFO>
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