mirror of https://github.com/abinit/abinit.git
78 lines
2.5 KiB
Plaintext
78 lines
2.5 KiB
Plaintext
# Crystalline aluminum : computation of the total energy
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#
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# Determination of the surface energy of aluminum :
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# convergence with respect to the number of vacuum layers.
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ndtset 2
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#Definition of the unit cell
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acell 3*7.5593333886E+00 # Lattice parameters of bulk aluminum
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rprim1 0.5 -0.5 0.0
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0.5 0.5 0.0
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0.0 0.0 2.5
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rprim2 0.5 -0.5 0.0
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0.5 0.5 0.0
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0.0 0.0 3.0
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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 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 3 # Three atoms per cell: three aluminum layers and some vacuum
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typat 3*1 # These atoms are of type 1, that is, Aluminum
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xcart
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3*0.0 # Triplet giving the CARTESIAN coordinates of atom 1.
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0.0 2*3.7796666943 # Triplet giving the CARTESIAN coordinates of atom 2.
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2*0.0 7.5593333886 # Triplet giving the CARTESIAN coordinates of atom 3.
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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 1
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nshiftk 2
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shiftk 0.5 0.0 0.0
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0.0 0.5 0.0
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#Definition of the SCF procedure
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nstep 6 # Maximal number of SCF cycles
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toldff 5.0d-5
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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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#The relaxation
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ionmov 2
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tolmxf 5.0d-4
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ntime 10
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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_6.abo, tolnlines= 0, tolabs= 1.010e-06, tolrel= 3.000e-04, fld_options = -easy
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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 : computation of the total energy
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#%%
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#%% Determination of the surface energy of aluminum :
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#%% convergence with respect to the number of vacuum layers.
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#%%<END TEST_INFO>
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