# Input for PAW2 tutorial # Nickel ferromagnetic fcc structure # Testing ecut convergence #Define the different datasets #ndtset 8 # 8 datasets. Uncomment this line for the tutorial ndtset 1 # 1 datasets. Comment this line for the tutorial ecut: 8. # The starting values of the plane-wave cut-off energy ecut+ 2. # The increment of ecut from one dataset to the other getwfk -1 # The starting wave-functions are those of the previous dataset #------------------------------------------------------------------------------- #The rest of this file defines the parameters cmmon to all datasets #Definition of the unit cell acell 3*3.52 angstrom # Lengths of the primitive vectors (angstrom) rprim # 3 orthogonal primitive vectors (FCC lattice) 0.0 1/2 1/2 1/2 0.0 1/2 1/2 1/2 0.0 nsym 0 # Automatic detection of symetries #Definition of the atom types and pseudopotentials ntypat 1 # There is only one type of atom znucl 28 # Atomic number of the possible type(s) of atom. Here Nickel. pp_dirpath "$ABI_PSPDIR" # Path to the directory were # pseudopotentials for tests are stored pseudos "Ni.GGA-PBE-paw.bloechl.xml" # Name and location of the pseudopotential #Definition of the atoms natom 1 # There is one atom typat 1 # It is of type 1, that is, Nickel xred # Location of the atom: 0.0 0.0 0.0 # Triplet giving the reduced coordinates of atom #Definition of bands and occupation numbers nband 14 # Compute 14 bands nsppol 2 # We perform a spin-polarized calculations (nickel is magnetic) spinat 0. 0. 4. # Initial spin for the atom (high value to "push" the calculation) occopt 7 # Automatic generation of occupation numbers, as a metal tsmear 0.0075 # Smearing temperature for the metallic occupation scheme (Hartree) #Numerical parameters of the calculation : planewave basis set and k point grid ecut 12.0 # Maximal plane-wave kinetic energy cut-off, in Hartree (not used here) pawecutdg 40. # Max. plane-wave kinetic energy cut-off, in Ha, for the PAW double grid kptopt 1 # Automatic generation of k points, taking into account the symmetry ngkpt 6 6 6 # This is a 6x6x6 grid based on the primitive vectors nshiftk 4 # of the reciprocal space, repeated four times, shiftk # with different shifts: 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 #Parameters for the SCF procedure nstep 35 # Maximal number of SCF cycles tolvrs 1.0d-9 # Will stop when, twice in a row, the difference # between two consecutive evaluations of potential residual # differ by less than tolvrs #Miscelaneous parameters prtwf 1 # Print wavefunctions (re-used from one dataset to the other) prtden 0 # Do not print density prteig 0 # Do not print eigenvalues ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% exclude_builders = graphene_gnu_11.2_macports #%% [files] #%% files_to_test = #%% tpaw2_1.abo, tolnlines= 13, tolabs= 1.1e-2, tolrel= 5.0e-1, fld_options=-medium #%% output_file = "tpaw2_1.abo" #%% [paral_info] #%% max_nprocs = 6 #%% [extra_info] #%% authors = M. Torrent #%% keywords = PAW #%% description = #%% Input for PAW2 tutorial #%% Nickel ferromagnetic fcc structure #%% Testing ecut convergence #%%