[Wien] Error while performing elastic constant calcution

[Peter Blaha]

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 413119008 at nitt.edu:
> kindly find the C2.struct file in the attachment
> 
> with regards
> Narayanan
> 
> Quoting Morteza Jamal via Wien <wien at 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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> 
> 
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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