Dear QE developers, It seems there is a bug in the subroutine PW/pw_readfile. It shows up when a phonon calculation is restarted. I checked QE v.5.0.1, the bug hasn't been fixed. It is related to the unit "iunout". In the beginning of the pw_readfile, there is a look for an empty unit:
CALL iotk_free_unit( iunout, ierr ) Afterwards, in the subroutine "read_band_structure" the unit "iunout" is used. But the problem is that in "read_band_structure" the unit "iunout" is declared second time: INTEGER :: iunout Thus, "iunout" is a random number, which sometimes may be negative, and therefore the data file cannot be read. Due to this, the code escapes from this routine (return), the data file is not read, and the code crashes somewhere else. It is strange to me, why the code escapes (return statement) instead of giving an error message (it takes time to find such bugs due to this). The solution of the problem is simple: just to remove "INTEGER :: iunout". If this is not a bug, please explain me why. But in my case the code doesn't work with this. Best, Iurii Iurii TIMROV Doctorant (PhD student) Laboratoire des Solides Irradies Ecole Polytechnique F-91128 Palaiseau +33 1 69 33 45 08