Embedding ifc

abipy/abio/factories.py

@@ -1692,6 +1692,7 @@ def minimal_scf_input(structure: Structure, pseudos) -> AbinitInput:
     inp["nband"] = 1
     inp["chkprim"] = 0
     inp["chksymbreak"] = 0
+    inp["maxnsym"] = 100000 # to be able to deal with supercells
     inp["charge"] = structure.num_valence_electrons(inp.pseudos) - 1
     inp["boxcutmin"] = 1.2
     return inp

abipy/data/refs/embedding_ifc/C_sc.cif

@@ -0,0 +1,90 @@
+# generated using pymatgen
+data_C
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.14742000
+_cell_length_b   7.14742000
+_cell_length_c   7.14742000
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   C
+_chemical_formula_sum   C64
+_cell_volume   365.13032961
+_cell_formula_units_Z   64
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  C  C0  1  0.12500000  0.37500000  0.12500000  1.0
+  C  C1  1  0.12500000  0.37500000  0.62500000  1.0
+  C  C2  1  0.12500000  0.87500000  0.12500000  1.0
+  C  C3  1  0.12500000  0.87500000  0.62500000  1.0
+  C  C4  1  0.62500000  0.37500000  0.12500000  1.0
+  C  C5  1  0.62500000  0.37500000  0.62500000  1.0
+  C  C6  1  0.62500000  0.87500000  0.12500000  1.0
+  C  C7  1  0.62500000  0.87500000  0.62500000  1.0
+  C  C8  1  0.00000000  0.00000000  0.25000000  1.0
+  C  C9  1  0.00000000  0.00000000  0.75000000  1.0
+  C  C10  1  0.00000000  0.50000000  0.25000000  1.0
+  C  C11  1  0.00000000  0.50000000  0.75000000  1.0
+  C  C12  1  0.50000000  0.00000000  0.25000000  1.0
+  C  C13  1  0.50000000  0.00000000  0.75000000  1.0
+  C  C14  1  0.50000000  0.50000000  0.25000000  1.0
+  C  C15  1  0.50000000  0.50000000  0.75000000  1.0
+  C  C16  1  0.12500000  0.12500000  0.37500000  1.0
+  C  C17  1  0.12500000  0.12500000  0.87500000  1.0
+  C  C18  1  0.12500000  0.62500000  0.37500000  1.0
+  C  C19  1  0.12500000  0.62500000  0.87500000  1.0
+  C  C20  1  0.62500000  0.12500000  0.37500000  1.0
+  C  C21  1  0.62500000  0.12500000  0.87500000  1.0
+  C  C22  1  0.62500000  0.62500000  0.37500000  1.0
+  C  C23  1  0.62500000  0.62500000  0.87500000  1.0
+  C  C24  1  0.00000000  0.25000000  0.00000000  1.0
+  C  C25  1  0.00000000  0.25000000  0.50000000  1.0
+  C  C26  1  0.00000000  0.75000000  0.00000000  1.0
+  C  C27  1  0.00000000  0.75000000  0.50000000  1.0
+  C  C28  1  0.50000000  0.25000000  0.00000000  1.0
+  C  C29  1  0.50000000  0.25000000  0.50000000  1.0
+  C  C30  1  0.50000000  0.75000000  0.00000000  1.0
+  C  C31  1  0.50000000  0.75000000  0.50000000  1.0
+  C  C32  1  0.37500000  0.37500000  0.37500000  1.0
+  C  C33  1  0.37500000  0.37500000  0.87500000  1.0
+  C  C34  1  0.37500000  0.87500000  0.37500000  1.0
+  C  C35  1  0.37500000  0.87500000  0.87500000  1.0
+  C  C36  1  0.87500000  0.37500000  0.37500000  1.0
+  C  C37  1  0.87500000  0.37500000  0.87500000  1.0
+  C  C38  1  0.87500000  0.87500000  0.37500000  1.0
+  C  C39  1  0.87500000  0.87500000  0.87500000  1.0
+  C  C40  1  0.25000000  0.00000000  0.00000000  1.0
+  C  C41  1  0.25000000  0.00000000  0.50000000  1.0
+  C  C42  1  0.25000000  0.50000000  0.00000000  1.0
+  C  C43  1  0.25000000  0.50000000  0.50000000  1.0
+  C  C44  1  0.75000000  0.00000000  0.00000000  1.0
+  C  C45  1  0.75000000  0.00000000  0.50000000  1.0
+  C  C46  1  0.75000000  0.50000000  0.00000000  1.0
+  C  C47  1  0.75000000  0.50000000  0.50000000  1.0
+  C  C48  1  0.37500000  0.12500000  0.12500000  1.0
+  C  C49  1  0.37500000  0.12500000  0.62500000  1.0
+  C  C50  1  0.37500000  0.62500000  0.12500000  1.0
+  C  C51  1  0.37500000  0.62500000  0.62500000  1.0
+  C  C52  1  0.87500000  0.12500000  0.12500000  1.0
+  C  C53  1  0.87500000  0.12500000  0.62500000  1.0
+  C  C54  1  0.87500000  0.62500000  0.12500000  1.0
+  C  C55  1  0.87500000  0.62500000  0.62500000  1.0
+  C  C56  1  0.25000000  0.25000000  0.25000000  1.0
+  C  C57  1  0.25000000  0.25000000  0.75000000  1.0
+  C  C58  1  0.25000000  0.75000000  0.25000000  1.0
+  C  C59  1  0.25000000  0.75000000  0.75000000  1.0
+  C  C60  1  0.75000000  0.25000000  0.25000000  1.0
+  C  C61  1  0.75000000  0.25000000  0.75000000  1.0
+  C  C62  1  0.75000000  0.75000000  0.25000000  1.0
+  C  C63  1  0.75000000  0.75000000  0.75000000  1.0