[Wien] Fwd: warning: !!! Bravais lattice has changed. sgroup found: 51 (P m m a)

[Peter Blaha]

This shift cannot be correct. Usually it should be something like 1/2, 
1/3, 1/4 or 1/6, 1/8, ...  but not 0.47259

If you cannot manage, use the struct file from sgroup, But make sure 
that k-meshes are converged.

On 5/3/19 12:01 AM, Anup Shakya wrote:
> Dear Prof. Blaha,
> 
> As suggested by you I made a supercell of 2x2x2 size and then replaced 4 
> Pd atoms by 4 Si atoms and then initialized the structure. (In order to 
> check for different configurations I will also substitute Pd atoms by Si 
> atoms randomly and check which configuration gives minimum Energy). In 
> the mean time when I initialized the substituted structure, x sgroup 
> suggests an orthombic cell, So I followed the following:
> 
> *Use structure file generated by x sgroup NO*
> *But then I get the following information:*
> SPACE GROUP CONTAINS INVERSION
> 
>          BUT ATOMS SHOULD BE SHIFTED BY   0.00000000  -3.87705800   3.97211150
>          (NOTE: You must convert carthesian to internal coordinates)
> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+56io 0pf+0w
> 
> *So then I made the sfhit like as shown below
> *
> *oot at kbmaiti:~/WIEN2k/NdPd# x supercell
>   Program generates supercell from a WIEN struct file.
> 
>   Filename of struct file:
> NdPd.struct
> 
>   Number of cells in x direction:
> 1
>   Number of cells in y direction:
> 1
>   Number of cells in z direction:
> 1
>   Optional shift all atoms by the same amount (fractional coordinates).
>   Please enter x shift:
> 0
>   Please enter y shift:
> -0.4725
>   Please enter z shift:
> 0.47259
> *
> 
> I converted the shift given in Cartesian coordinates to fractional 
> co-ordinates. But then the structure is not correct as there are no Nd 
> atoms at the edges after the given shift. And even after shift when I 
> initialize I am getting the same thing as before and x sgroup still 
> suggests and orthorhombic structure and I still get the information to 
> shift the atoms. Should I accept the structure given by x sgroup and 
> perform the calculations in the orthorhombic structure even though the 
> experimental structure is hexagonal?
> Please suggest.
> 
> Anup Pradhan Sakhya (Ph.D.)
> Visiting Post-Doctoral Fellow
> DCMP&MS, TIFR, Mumbai
> 
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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