[Wien] Fwd:

[ahmad gharleghi]

*Hi Mandeep,*

*Have you done the following steps correctly?*

*1- Make a super-cell TiC_super.struct file using TiC.struct file.*

*2- Removed the initial TiC.struct file and changed the name of the new
super-cell file from TiC_super.struct to TiC.struct.*

*3- Do the Initialization using the new TiC.struct file.*


*Ahmad*

On Fri, Jan 1, 2016 at 2:46 PM, mandeep hooda <mandeep103 at gmail.com> wrote:

>
> ---------- Forwarded message ----------
> From: mandeep hooda <mandeep103 at gmail.com>
> Date: Thu, Dec 31, 2015 at 9:51 PM
> Subject: Problem in running supercell calculations
> To: wien at zeus.theochem.tuwien.ac.at
>
>
> Dear Wien2k users
>                              I have constructed supercell of 2 x 2 x 2 for
> TiC in the TiC structure file folder as given in the manual, and made
> change in super structure file and saved. When I tried to run using the
> command init_lapw, it started doing calculations for already solved TiC,
> not for constructed supercell for doping. Then I made a separate folder for
> supercell and tried to run it showed old super clmsum file missing and then
> I copied file from TiC and still it is not working. So please guide me
> properly and tell me step by step procedure for it
>
>
>
>
>
>
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