[Wien] Reg: error in supercell calculation

[Stefaan Cottenier]

>             Thank you for your reply sir. But i have some doubt, in the
> initialization process it is giving error like shown below, after this
> initializing (error) can i run instgen_lapw and accept the new case.inst
> file and i can proceed for further calculations.
>
> i have proceded as follows while initialization, is there any mistakes
> while accepting the the new file, and moreover it will ask continue with
> symmetry (old case.struct) or use/edit super.struct_sgroup ? (c/e),
> -----> continue with lstart or edit the super.struct_st file (c/e/x),
> -----> continue with kgen or edit the super.inst file and rerun lstart (c/e)
> e, every time do i have to accept the new files every time.

After having created and modified a supercell, the symmetry is almost 
never right. Therefore: yes, accept the suggestions by nn and by sgroup.

Other error messages are due to a previous case.inst lingering around:

 >   NUMBER OF ELECTRONS NE IZ    29.0000000000000               28
 >   NUMBER OF ELECTRONS NE IZ    32.0000000000000               28

Either remove case.inst before init_lapw, or run instgen_lapw and accept 
the new file.

If you doubt the correctness, then first do as described above, then 
take the final case.struct to a new, empty directory and run init_lapw 
there again. There should be no error messages or new suggestions any more.

Stefaan