[QE-users] Projwfc.x , n_proj_boxes error

[Paolo Giannozzi]

... by the way: are you really sure you need more than 999 real-space
boxes? I am quite sure 999 was chosen as a sufficiently large number nobody
would ever need. Please have a look at example03 in PP/examples.

Paolo


On Sun, Sep 29, 2019 at 8:46 PM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> On Sun, Sep 29, 2019 at 8:16 AM Lucas Nicolás Lodeiro Moraga <
> lucas.lodeiro at ug.uchile.cl> wrote:
>
>>
>> I explore the code, and a defined variable caught my attention. INTEGER,
>> PARAMETER :: N_MAX_BOXES = 999
>>
>
> exploring the code is a good idea. Just explore it a little bit more: what
> is N_MAX_BOXES used for?
>
> This answer my question about the error, but I have 2 new doubts.
>> 1) The error is not the causal if error defined in the code:
>>   IF ( ( n_proj_boxes > N_MAX_BOXES ) .or. ( n_proj_boxes < 1 ) ) &
>>      CALL errore ('projwave_boxes', 'n_proj_boxes not correct', abs
>> (n_proj_boxes) )
>> Why can this be?
>> 2) Can I change the N_MAX_BOXES value in the code to bigger integer
>> value like 3000 or 4000 without in-code problem? There are some reasons to
>> define a maximum allowed number to boxes?
>>
>
> you can change it, there is a reason (variables irmin and irmax have to be
> dimensioned before they are read)
>
> Paolo
>
>>
>> Regards
>>
>> PD: I am using the QE 6.1 version.
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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
>
>

-- 
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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