Crash in ph.x

[TheoBardu]

Hi! Sorry for this message. I would like to know if there is some bugs in my code or if it's general.

After installing your patched version of QE, I tried to make some calculations as test with Silicon in the EPA framework, to calculate the electronic transport properties.
While the scf calculation works without problems, when I try to perform the phonon calculation, the program crashed, reporting this error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from diropn : error # 27
error opening ./out/_ph0/Si./Users/theo/Desktop/QE/Sim/Si/test_phoebe/outPH/Si.dvscf1
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

These are my input files:
ph.Si_in.txt
pw.Si_in.txt

The directory /outPH exists, and inside it, the code generates the .dyn files but not the .dvscf ones.
Is this just my problem?
Thank you in advance.
Regards,
Theo

[jcoulter12]

Hi Theo,

Happy to have the question, I appreciate it when people report unusual behavior.

I haven't encountered this issue before, but one thing I would say right away is that we didn't change anything in QE with respect to the reading/writing of dvscf files, which is where this call appears to come from.

First, I would check that "./out/_ph0/Si./Users/theo/Desktop/QE/Sim/Si/test_phoebe/outPH/" is a directory you can see by typing
ls ./out/_ph0/Si./Users/theo/Desktop/QE/Sim/Si/test_phoebe/outPH/

I think that QE is designed to write the dyn and dvscf files into the provided outdir. Here, you can see that the ./out/_ph0/ path is appended to your chosen prefix, Si, and then appended to the path you provided in fildvscf, which produces a path that doesn't exist. This makes me think the way you should set up fildyn and fildvscf as in the tutorial, by writing fildyn = Si.dyn and fildvscf = Si.dvscf and this should solve your problem.

Let me know if this doesn't work,
Jenny

[TheoBardu]

Thank you very much Jenny! Yeah, if I don't use any path in the definition of fildvscf it work, but it sounds strange to me, because if I define a specific path in the fildyn no errors occur, so why leave the possibility to the user to set it?
Anyway, for me this is not a problem.
Thank you again!
Best regards,
Theo

[jcoulter12]

All good, glad it's working now!
Definitely one it's some kind of quirk in QE, which one occasionally encounters. :)