[QE-users] [External Email] Re: how to run ibrav2cell.x?

[Hari Paudyal]

Hi Paolo,

Thank you for the description.

I have "ib.in" as the following;

&system/
ibrav     = 4
celldm(1) = 5.82
celldm(3) = 1.14

When I run ibrav2cell.x;   ibrav2cell.x <ib.in

I got the following error;

 %%%%%%%%%%%%%%%%%%%%
     Error in routine latgen (236):
     wrong celldm(1)
 %%%%%%%%%%%%%%%%%%%%

It looks like my input is not read at all.

Could you please provide an input example and the way how it is run? I
appreciate it.

Sincerely,
Hari


On Wed, Sep 9, 2020 at 4:34 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> On Wed, Sep 9, 2020 at 4:09 AM Hari Paudyal <hpaudya1 at binghamton.edu>
> wrote:
>
> Can anyone help me how to use ibrav2cell.x? It says it read the standard
>> PW input
>>
>
> no, it says something different:
>   WRITE(*,*) "This code reads a &system/ namelist from standard input"
>   WRITE(*,*) "containing ibrav and celldm(1..6) as in INPUT_PW."
> It is admittedly ambiguous: "containing ONLY ibrav and ...." would be
> clearer
>
> Paolo
>
>
> , but I could not run for my scf.in (PW_input)
>>
>> I used;  ibrav2cell.x <scf.in
>> it does not work.
>>
>> On the other hand cell2ibrav.x is very easy to use and very helpful.
>>
>> I appreciate any suggestions.
>>
>> Sincerely,
>> Hari
>> _______________________________________________
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>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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