[Wien] Confusion regarding band structure calculation with hf

[shamik chakrabarti]

Dear Wien2k users,

                   It is still showing the similar results as given below;

STOP  LAPW1 END
9317.685u 647.921s 44:16.16 375.1% 0+0k 96+2981624io 15pf+0w
STOP OPEN FAILED
0.008u 0.008s 0:00.11 0.0% 0+0k 2704+8io 14pf+0w

    Looking forward to your advice.

with regards,

On Fri, 17 Feb 2023 at 16:31, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

>
> Dear Wien2k users,
>
>                    I may have solve the problem by creating klist_band
> using  Xcrysden. It is running now.
> ---------- Forwarded message ---------
> From: shamik chakrabarti <shamik15041981 at gmail.com>
> Date: Fri, 17 Feb 2023 at 14:01
> Subject: Confusion regarding band structure calculation with hf
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>
>
> Dear Wien2k users,
>
>                 I have a converged solution of a FCC cubic material (with
> P1 space group to have all the 56 vatoms inequivalent) as obtained using
> hf. During band structure calculation I have copied case.klist_band for
> this material & run
> " run_bandplothf_lapw -up -redklist"
> After the completion of lapw1 -up it shows a message
>
>  STOP  LAPW1 END
> 9317.685u 647.921s 44:16.16 375.1% 0+0k 96+2981624io 15pf+0w
> STOP OPEN FAILED
> 0.008u 0.008s 0:00.11 0.0% 0+0k 2704+8io 14pf+0w
>
> Am I doing something wrong?
>
> Looking forward to listen from you.
>
> with regards,
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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