[Pw_forum] Question about Cell Parameter

[Paolo Giannozzi]

My hypothesis: option "angstrom" to CELL_PARAMETER is relatively recent.
Older versions of xcrysden might not know about it

Paolo

On Sat, Jun 27, 2015 at 2:34 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
wrote:

>
> Dear Leong,
>
>   If I am not horribly wrong, indeed 15/20/35 Ångströms are indeed used;
> the values in the output of pw.x are just always in units of Bohr radii.
> Would this explain your observation?
>
>   Another option would be to define
>
>     ibrav = 8
>         a = 15
>         b = 20
>         c = 25
>
> as the values of 'a', 'b' and 'c' are always in Ångströms. I tried with QE
> 5.1.2 and no matter which input I used, indeed the values are taken and
> used as Å. What do you mean with "all the value that I defined...", where
> do you see Bohr in XCrysDen?
>
>   Hopefully this clarified something. :)
>
>     Greetings from Sunny Montrouge,
>
>        apsi
>
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>   Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
>
>
>
> On Sat, 27 Jun 2015, Leong Jun Xing wrote:
>
>  Dear all
>>
>> I am currently dealing with molecule in relax calculations. I choose
>> ibrav =
>> 0 and define the cell parameters by myself. Is that impossible to define
>> the
>> cell parameter in angstrom? I try to define my cell parameter as below:
>> CELL_PARAMETERS angstrom
>>   15.000   0.000   0.000
>>    0.000  20.000   0.000
>>    0.000   0.000  25.000
>> However, all the value that I defined is shown in bohr in xcrysden. Wish
>> to
>> receive your reply soon.
>>
>>
>> Thank you
>>
>>
>> Regards
>> Leong
>>
>>
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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