[Wien] (no subject)

[Riyajul Islam]

Thank you for the suggestion. I ran the program "x lapw1 -band -p" and it
worked perfectly. I think there is some issue with the "x lapw1 -band".
Again thank you for replying back to me.

On Wed, 25 Apr 2018, 6:48 pm Md. Fhokrul Islam, <fislam at hotmail.com> wrote:

> Hi,
>
> If a system doesn't have inversion symmetry then you need to add -c switch.
> Try, ' x lapw1 - c -band'.
>
>
> best,
> Fhokrul
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Riyajul Islam <riyajul80 at gmail.com>
> *Sent:* Wednesday, April 25, 2018 1:12 PM
> *To:* wien at zeus.theochem.tuwien.ac.at
> *Subject:* [Wien] (no subject)
>
> Dear WIEN2K developers,
> I am running wien version 17.1 with operating system Centos7. The purpose
> of my calculations is to get the ZnS bandstucture. Electron density and DOS
> calculations were successful, when it comes to bandstructure I am unable to
> run "x lapw1 -band" and I am getting the following error message:
>
> forrtl: severe (24): end-of-file during read, unit 5, file /home/dipraj/dipraj.in1c
> Image              PC                Routine            Line        Source
> lapw1c             000000000046C71E  Unknown               Unknown  Unknown
> lapw1c             000000000049FE15  Unknown               Unknown  Unknown
> lapw1c             00000000004428C4  parallel_mp_init_          75  modules_tmp_.F
> lapw1c             0000000000416B86  gtfnam_                    89  gtfnam_tmp_.F
> lapw1c             00000000004333FD  MAIN__                     35  lapw1_tmp_.F
> lapw1c             000000000040471E  Unknown               Unknown  Unknownlibc-2.17.so       00002B311DF79C05  __libc_start_main     Unknown  Unknown
> lapw1c             0000000000404629  Unknown               Unknown  Unknown
> 0.006u 0.007s 0:00.01 0.0%	0+0k 0+0io 0pf+0w
> error: command   /home/dipraj/wien2k/lapw1c lapw1.def   failed
>
>
> Please help me with this issue and kindly give me a solution for it.
>
> Thanks
>
> Riyajul Islam
>
> NIT Nagaland
>
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