Storion Wiki

ATAT should be installed on cluster. We have it on Magnus

st = smart_structure_read('ngp/NaGaPO4F_MPRelaxSet.vasp')
 
# Here we simultaneously substitute Ga for Sn and create vacancies, ensuring that x(Vac) = x(Sn)
add('NaGaPO4F', '2ce', 1, up = 'up2', input_st = st,
     calc_method = 'atat',
     params = {'atat':{
     'maps_keys':'-d',
     'exclude_atoms_n':None, # allows to provide a list of atom numbers to exclude from permuations
#     'subatom':'s/Na/Na_pv/g\nSUBATOM = s/Ga/Ga_pv/g' #choose required potentials, still manually done
     'active_atoms':{'Na':'Vac', 'Ga':'Sn'}, 
     'constraints':['1.0*Na -1.0*Ga >= 0', '1.0*Na -1.0*Ga <= 0.01'] }}, it_folder = 'NaGaPO4F/atat/', )
 
 
#to read ground state structures of convex-hull:
res('xngp', '2ce', 1, up = 'up2', analys_type = 'atat', params = {'n_atat':1})
 
#to read any structure, e.g. number 123
res('xngp', '2ce', 1, up = 'up2', analys_type = 'atat', params = {'n_atat':123})