<div dir="ltr"><div>I agree. It's me who (re-)wrote the logic (or lack of it) behind ions_status (if you find it is obscure, well, it is, but it was even more obscure before) and noticed that it wouldn't work if one called run_pwscf again. I assumed that nobody was such a fool :-)</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Dec 19, 2019 at 7:55 AM Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF">
<p><tt>Hi Antoine,</tt></p>
<p><tt> I think the change you suggest should be fine. It should
allow for multiple calls of run_pwscf without modifying its
internal behavior. <br>
</tt></p>
<p><tt> thank you<br>
</tt></p>
<p><tt>stefano</tt><br>
</p>
<div>On 18/12/19 17:45, Antoine Jay wrote:<br>
</div>
<blockquote type="cite">
Dear developers,<br>
I'am develloping a module that call several times run_pwscf for
relaxations.<br>
<br>
However, in PW/src/run_pwscf.f90, the variable ions_status is
defined as <br>
INTEGER :: ions_status = 3<br>
which do not allow to call run_pwscf for moving ions two
consecutives times because it save the final value (which is 0) as
global.<br>
Hence, during the next call the value of ions_status is not set to
3 but is always 0 and the relaxation cannot be performed.<br>
<br>
Is it possible to change it into two lines:<br>
INTEGER ::ions_status<br>
ions_status =3<br>
which is the proper way to do and permits to call several times
run_pwscf (and of course change nothing for the move_ions code).<br>
<br>
Thank you very much<br>
<br>
Antoine Jay<br>
LAAS-CNRS<br>
Toulouse, France
<br>
<fieldset></fieldset>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>