mirror of https://github.com/abinit/abinit.git
78 lines
2.9 KiB
Plaintext
78 lines
2.9 KiB
Plaintext
# Crystalline aluminum : optimization of the lattice parameter
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# at fixed number of k points and broadening.
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#Definition of the unit cell
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acell 3*7.60 # This is equivalent to 7.60 7.60 7.60
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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 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 1 # There is only one atom per cell
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typat 1 # This atom is 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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#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 grid
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ngkpt 2 2 2 # This is a 2x2x2 FCC grid, based on the primitive vectors
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nshiftk 4 # of the reciprocal space. For a FCC real space lattice,
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# like the present one, it actually corresponds to the
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# so-called 4x4x4 Monkhorst-Pack grid, if the following shifts
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# are used :
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shiftk 0.5 0.5 0.5
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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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#Definition of the SCF procedure
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nstep 10 # Maximal number of SCF cycles
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toldfe 1.0d-6 # Will stop when, twice in a row, the difference
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# between two consecutive evaluations of total energy
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# differ by less than toldfe (in Hartree)
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# 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 0.05
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#Optimization of the lattice parameters
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optcell 1
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ionmov 2
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ntime 10
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dilatmx 1.05
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ecutsm 0.5
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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_1.abo, tolnlines= 6, tolabs= 1.2e-07, tolrel= 1.2e-03
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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 : optimization of the lattice parameter
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#%% at fixed number of k points and broadening.
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#%%<END TEST_INFO>
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