Hi,
I am writing to address some concerns I have encountered while working on slab generation. I apologize in advance for the number of questions, but I would greatly appreciate your assistance in resolving these issues, below is my code.
########################################
cif = CifParser(“path”)
cif_struct = cif.get_structures(primitive=False)
struct = SpacegroupAnalyzer(cif_struct[0]).get_conventional_standard_structure()
slab = SlabGenerator(struct, miller_index=(1,1,0), in_unit_planes = True,
min_slab_size=3,min_vacuum_size=4, lll_reduce=True, center_slab=True)
all_slabs = slab.get_slabs()
#####################################
My questions are:
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Regarding the slabs I have generated, I have noticed that the alpha angle is 90 degrees, the beta angle is 98 degrees, and the gamma angle is 90 degrees. I am uncertain whether the problem lies with the parameters I have defined, potentially causing the beta angle to exceed 90 degrees?
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What is the difference between the “SlabGenerator” and “generate_all_slabs” functions. It appears that the latter has more parameters compared to the former"I am also seeking clarification on the distinction between the “SlabGenerator” and “generate_all_slabs” functions. It appears that the latter has more parameters compared to the former?
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If I defined “ftol=0.1, tol=0.1, max_broken_bonds=0,symmetrize=True,repair=True” in get_slabs(), the generated slabs will not follow the stoichiometry， so I didnt define the parameters in get_slabs(), is it ok?
Sorry for many questions, I am looking forward your kind reply.
Best regards.
Xue