# H2 molecule in a big box # # This file to optimize the H2 bond length, compute the associated total # energy, then to compute the total energy of the isolated H atom. # Here, a double loop has been used. # ndtset 12 udtset 6 2 #Definition of the unit cell and ecut, #for which one will have to make a convergence study acell:? 8 8 8 acell+? 2 2 2 ecut 10 #First dataset : find the optimal bond length of H2, and associated total energy natom?1 2 # There are two atoms ionmov?1 2 # Use the modified Broyden algorithm ntime?1 10 # Maximum number of Broyden "timesteps" tolmxf?1 5.0d-4 # Stopping criterion for the geometry optimization : when # the residual forces are less than tolmxf, the Broyden # algorithm can stop xcart?1 -0.7 0.0 0.0 # The starting values of the 0.7 0.0 0.0 # atomic coordinates toldff?1 5.0d-5 # Will stop the SCF cycle when, twice in a row, # the difference between two consecutive evaluations of # forces differ by less than toldff (in Hartree/Bohr) nband?1 1 # Just one band #Second dataset : get the total energy of the isolated atom natom?2 1 # There is one atom nsppol?2 2 # Spin-polarized calculation occopt?2 2 # Allow occupation numbers to be set by hand nband?2 1 1 # Number of bands for spin up and spin down occ?2 1.0 0.0 # Occupation numbers for spin up state and spin down state. toldfe?2 1.0d-6 # Will stop the SCF cycles 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 xcart?2 0.0 0.0 0.0 # The atom is located at the origin spinat?2 0.0 0.0 1.0 # Initialisation of spin #rprim 1 0 0 0 1 0 0 0 1 # This line, defining orthogonal primitive vectors, # is commented, because it is precisely the default value of rprim #Definition of the atom types ntypat 1 # There is only one type of atom znucl 1 # 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 only type is Hydrogen. #Definition of the atoms typat 1 1 # For the first dataset, both numbers will be read, # while for the second dataset, only one number will be read #Definition of the k-point grid kptopt 0 # Enter the k points manually nkpt 1 # Only one k point is needed for isolated system, # taken by default to be 0.0 0.0 0.0 #Definition of the SCF procedure nstep 10 # Maximal number of SCF cycles #toldfe is no more defined, as toldff is used above... diemac 2.0 # 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 prescriptions for molecules # in a big box pp_dirpath "$ABI_PSPDIR" pseudos "PseudosGTH_pwteter/01h.pspgth" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tbase2_3.out, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00, fld_options=-medium #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% H2 molecule in a big box #%% This file to optimize the H2 bond length, compute the associated total #%% energy, then to compute the total energy of the isolated H atom. #%% Here, a double loop has been used. #%%