[xcrysden] XCrySDen Digest, Vol 119, Issue 3

[Idris Muhammad Chiromawa]

please find attached the scf.in file that displayed different structure
after the scf calculation. thank you.

On Tue, Feb 12, 2019 at 2:35 PM <xcrysden-request at democritos.it> wrote:

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>    1. Re: scf.in crystal structure different from scf.out crystal
>       structure (Tone Kokalj)
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> ----------------------------------------------------------------------
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> Message: 1
> Date: Mon, 11 Feb 2019 19:43:46 +0100
> From: Tone Kokalj <tone.kokalj at ijs.si>
> Subject: Re: [xcrysden] scf.in crystal structure different from
>         scf.out crystal structure
> To: xcrysden at democritos.it
> Message-ID: <8ceccd71a9bdb5fb7b4ed00466a396e49500342b.camel at ijs.si>
> Content-Type: text/plain; charset="UTF-8"
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> Dear Idris,
>
> Can you please post the input file.
>
> Best regards, Tone
> --
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax: +386-1-251-9385)
>
> On Thu, 2019-02-07 at 16:20 +0800, Idris Muhammad Chiromawa wrote:
> > Hi,
> > i am a new user of xcrysden working on a material using quantum
> > espresso. After preparing scf.in file I used xcrysden to view my
> > structure which shows rhombohedral but when i did the scf calculation
> > the scf.out file does not display same structure as scf.in. Please
> > can someone assist me to explain the problem.
> > thank you.
> > Idris M.C.
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> End of XCrySDen Digest, Vol 119, Issue 3
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