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

[Paolo Giannozzi]

On Thu, Sep 10, 2020 at 12:52 AM Hari Paudyal <hpaudya1 at binghamton.edu>
wrote:

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

should be

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

Paolo


> 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
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
>>> )
>>> users mailing list users at lists.quantum-espresso.org
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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)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
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
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