[QE-developers] Variable ions_status in run_pwscf

Antoine Jay ajay at laas.fr
Wed Dec 18 17:45:45 CET 2019


Dear developers,
I'am develloping a module that call several times run_pwscf for relaxations.

However, in PW/src/run_pwscf.f90, the variable ions_status is defined as 
INTEGER :: ions_status = 3
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.
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.

Is it possible to change it into two lines:
INTEGER ::ions_status
ions_status =3
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).

Thank you very much

Antoine Jay
LAAS-CNRS
Toulouse, France
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20191218/a9364643/attachment.html>


More information about the developers mailing list