[Wien] Diamond optimized

[Peter Blaha]

Make larger distortions, like 2.57, 3.571 3.572

Otherwise there is some inconsistency  between different parts of the 
symmetry analysis and some consider these numbers still as identical, 
others do not.



Am 06.11.2017 um 21:24 schrieb delamora:
> I am doing calculations with Diamond slightly modified;
> A=3.57, B=3.5701, C=3.5702 (Angstroms)
> C:3/8, 3/8, 3/8
> C:5/8, 5/8, 5/8
> If I initialize in a terminal with
>      init
> It gives me the space group 70 Fddd
> but later in symmetry it gives me an error;
> 
> ***************
>   next is symmery
>  >   symmetry    (14:12:56)  SPACE GROUP CONTAINS INVERSION
> 0.001u 0.000s 0:00.00 0.0%    0+0k 0+32io 0pf+0w
>   ---------- ERROR ------------------
>   ERROR: (multiplicity of atom           1 )*(number of 
> pointgroup-operations)
>   ERROR: is NOT = (number of spacegroup-operations)
>   ERROR: MULT:           2  ISYM:          24  NSYM           8
>   ERROR: Check your struct file with    x sgroup
>   ---------- ERROR ------------------
> -----> check in  Diamante-ABC.outputs  the symmetry operations,
>         the point symmetries and compare with results from sgroup
>         if you find errors (often from rounding errors of positions), 
> apply x patchsymm
> -----> continue with lstart or edit the Diamante-ABC.struct_st file (c/e/x)
> ********************
> 
> If I do it in the WIEN2k 'initialize calc.' using the 'fast mode' it 
> gives me the same error.
> If I use the 'individual mode' it does not give an error
> 
> I think that this is an error of the program, since the SG has been 
> changed from 227 to 70, so it should have the reduced symmetry incorporated
> 
> I am using WIEN2k 17.1
> 
> Pablo
> 
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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