![]() It will give a lattice parameter that is 0.2% off of the experimental value. Here, a suitable ecut is given to you in order to save time. You should do a convergence test with respect to ecut. It is implicit that in real research application, #%%Īnd then a look at the following new input variables: # This section is used only for regression testing of ABINIT #%% #%% #%% executable = abinit #%% #%% files_to_test = #%% tbase4_1.abo, tolnlines= 6, tolabs= 1.2e-07, tolrel= 1.2e-03 #%% #%% max_nprocs = 4 #%% #%% authors = Unknown #%% keywords = #%% description = #%% Crystalline aluminum : optimization of the lattice parameter #%% at fixed number of k points and broadening. Toldfe 1.0d-6 # Will stop when, twice in a row, the difference # between two consecutive evaluations of total energy # differ by less than toldfe (in Hartree) # This value is way too large for most realistic studies of materials #Definition of occupation numbers For a FCC real space lattice, # like the present one, it actually corresponds to the # so-called 4x4x4 Monkhorst-Pack grid, if the following shifts # are used : Ngkpt 2 2 2 # This is a 2x2x2 FCC grid, based on the primitive vectors #Definition of the planewave basis setĮcut 6.0 # Maximal kinetic energy cut-off, in Hartree #Definition of the k-point grid Xred # This keyword indicate that the location of the atoms # will follow, one triplet of number for each atom 0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1. Typat 1 # This atom is of type 1, that is, Aluminum Natom 1 # There is only one atom per cell Pseudos "Pseudodojo_nc_sr_04_pw_standard_psp8/Al.psp8" # Name and location of the pseudopotential #Definition of the atoms Pp_dirpath " $ABI_PSPDIR " # This is the path to the directory were # pseudopotentials for tests are stored The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Znucl 13 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. Ntypat 1 # There is only one type of atom Rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell) 0.5 0.0 0.5 #Definition of the unit cellĪcell 3*7.60 # This is equivalent to 7.60 7.60 7.60 # Crystalline aluminum : optimization of the lattice parameter # at fixed number of k points and broadening. YAML-based test suite Python tools and API Surface energy: increasing the number of aluminum layers Surface energy: increasing the number of vacuum layers Surface energy: a (3 aluminum layer + 1 vacuum layer) slab calculation Surface energy of aluminum (100): changing the orientation of the unit cell The convergence study with respect to both number of k-points and broadening factor The convergence study with respect to k-points Total energy and lattice parameters at fixed smearing and k-point grid ![]()
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