# Crystalline 8HI occopt 6 tsmear 0.01 #Definition of the k-point grids kptopt 1 # Option for the automatic generation of k points, taking # into account the symmetry nshiftk 1 shiftk 0.0 0.0 0.0 # These shifts will be the same for all grids ngkpt 1 1 1 #Definition of the SCF procedure nstep 5 # Maximal number of SCF cycles toldfe 1.0d-6 # between two consecutive evaluations of total energy # differ by less than toldfe (in Hartree) diemac 12 # Although this is not mandatory, it is worth to # precondition the SCF cycle. The model dielectric # function used as the standard preconditioner # is described in the "dielng" input variable section. # Here, we follow the prescription for bulk silicon. # Data common to the three different datasets # Definition of the unit cell: Triclinic acell 1.3652185228E+01 1.9310062579E+01 9.8097544562E+00 angdeg 90.00000116 90.00000117 44.99121644 tolsym 1.0e-8 # With the default value of tolsym, ABINIT recognize more symmetries than we want. strtarget -4.75846d-4 -4.75846d-4 -4.75846d-4 0 0 0 strprecon 0.1 # Definition of the atom types ntypat 2 # There are two types of atom znucl 1 53 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, the type is H and I. # Definition of the atoms natom 16 # There are 16 atoms typat 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 # They are of two types , that is, H and I. xcart 4.4575393774E+00 1.9054055331E+00 1.1215044142E+01 9.4739271732E-01 -1.5347641011E+00 1.1215042652E+01 9.6571747909E-01 5.3983758496E+00 1.1215046211E+01 -2.4756193134E+00 1.8892786634E+00 1.1215044134E+01 4.4186330990E+00 1.8664452803E+00 6.3101667787E+00 7.8599773549E+00 5.3755345569E+00 6.3101627548E+00 4.4369740034E+00 8.7995863589E+00 6.3101642197E+00 9.2681947032E-01 5.3594230855E+00 6.3101687934E+00 -2.5251165030E+00 -1.5831110203E+00 1.1215016651E+01 4.5164792687E+00 -1.5906794232E+00 1.1215014128E+01 4.5172363318E+00 5.4567912155E+00 1.1215012544E+01 -2.5302436040E+00 5.4584964054E+00 1.1215015663E+01 8.6712054180E-01 1.8080285220E+00 6.3101375466E+00 7.9146019343E+00 1.8063244617E+00 6.3101372695E+00 7.9094736823E+00 8.8479293887E+00 6.3101379406E+00 8.6788045533E-01 8.8555031864E+00 6.3101381586E+00 # Definition of the planewave basis set ecut 15.0 # Maximal kinetic energy cut-off, in Hartree pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter" pseudos "1h.1.hgh, 53i.7.hgh" #%% #%% [setup] #%% executable = abinit #%% test_chain = t18.abi, t19.abi #%% [files] #%% files_to_test = #%% t18.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium #%% [shell] #%% post_commands = ww_cp t18o_DEN t19i_DEN #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% HI 8 molecule per cell, the cell is triclinic (has to change tolsym as default is too permissive) #%% Prepare the density for the next Bader analysis. #%% topics = Bader #%%