[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
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