[Wien] mult not equal and struct2cif command is not working

[Peter Blaha]

No. I doubt your statements that the initialization works in one case.
Both struct files are invalid and differ only by the symmetry operations 
at the end.

When you create a supercell, you must modify the resulting struct file. 
Either delete an atom, add one, rename it or move it, or "label" it. You 
must break the symmetry.

nn does nothing with your struct files, but sgroup detects that the cell 
is 2 times larger than necessary and reduces the cell to the original 
unit cell.

init_lapw should show an error after both, sgroup AND symmetry, which 
you cannot neglect.


On 1/28/19 2:04 PM, shamik chakrabarti wrote:
>   Dear Wien2k users,
> 
>                                    Kindly find attached herewith the 
> supercell (1*2*1) struct file for my simulation.  The NFT_Vol_1.struct 
> is before considering nn initialization and NFT_Vol_1_2.struct is after 
> copying the case.struct_nn as suggested by the software. If I accept the 
> new struct file x dstart stop with the error message attached in the 
> mail. On the other hand, If I ignore the nn error "mult not equal" then 
> the initialization working fine.
> Again in my computer struct2cif command is not executing due to some 
> unknown reason.
> Kindly try to sort out these issue.
> 
> Thank you in advance.
> 
> with regards,
> 
> -- 
> Dr. Shamik Chakrabarti
> Project Employee
> Dept. of Metallurgical and Materials Engineering
> IIT Kharagpur
> Kharagpur-721302
> INDIA
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 

                                       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
--------------------------------------------------------------------------