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<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 class="moz-cite-prefix">On 18/12/19 17:45, Antoine Jay wrote:<br>
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cite="mid:7b5f-5dfa5780-d-5fc7f680@109896677">
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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>
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