Hi,
This is not a valid struct file for graphene.
Lattice type should be H
atomic positions must be "exact", i.e. 0.33333000 should be 0.33333333
After that, change the number of symmetry ops. to 0, so that init_lapw
will recalculate them.
Furthermore: This is a 2D structure. A 3D package like IRelast does not
make sense. Use IRElast2D (see www.wien2k.at/reg_user/unsupported )
Am 10.01.2023 um 07:28 schrieb 413119...@nitt.edu:
kindly find the C2.struct file in the attachment
with regards
Narayanan
Quoting Morteza Jamal via Wien <wien@zeus.theochem.tuwien.ac.at>:
Are you sure your original struct file ( C2.struct) is correct??
This error (ERROR status in Styp4__0.0 )is related to your original
struct file.
What happend if you use C2.struct_sgroup file otherwise C2.struct file??
Please send your original struct file for me.
With best,
Morteza
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