Hi,
This is not a valid struct file for graphene.
Lattice type should beH
atomic positions must be "exact", i.e. 0.3000 should be 0.
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
Quoting Morteza Jamal via Wien :
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
kindly find the C2.struct file in the attachment
with regards
Narayanan
Quoting Morteza Jamal via Wien :
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
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
Dear all,
I was trying to perform elastic constant study using IR_elast package
in WIEN2k and got this error. Kindly help me with this.
next is symmery
symmetry (09:55:53) SPACE GROUP DOES NOT CONTAIN INVERSION
0.002u 0.000s 0:00.00 0.0% 0+0k 0+40io 0pf+0w
-- ERROR
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