Problem running Pyxaid tutorial1, step2

[Elisa Jimenez]

Hello everybody,
I'm following Pyxaid's tutorial1 of and, I'm stuck in the step 2. Maybe someone could help me.

Using py-scr2.py I create the the folders with the inputs and submission script to split out 250 fs trajectory into 25 pieces 10 fs, but when I run these calculations (in wd/job0, for example) qespresso.out shows the following error:

Reading filewd_test/curr0/x0.export/in

dex.xml
Error: Can not open file wd_test/curr0/x0.export/index.xml
Reading filewd_test/curr0/x0.export/wfc.1
Error: Can not open file wd_test/curr0/x0.export/wfc.1
Number of K-points = 0
/usr/local/admin/torque/mom_priv/jobs/36969.arina.SC: line 56:  3085 Segmentation fault      python -c "from PYXAID import *

And indeed the file
wd_test/curr0/x0.export/index.

xml

does not exist, the correct folder is
wd_test/curr0/next0/x0.export/

index.xml

Also, the segmentation fault is usually a memory problem, but I could not solve it problem increasing the memory.
I attach here the output file and my submission script.
Does somebody has any suggestion?

Thanks,
Elisa

[Nijamudheen A]

Hi Elisa,

It seems like these may be errors associated with the QE calculations. Can you please check separately if the pw.x and pw_export.x works for your input files?

regards,

Nijam

[brendanqhd]

Hi Elisa,

You may need to make the following changes:

in ..../step2/submit_templ.slm/

exe_export=  [ HERE, YOU SHOULD PROVIDE THE PATH TO THE CORRECT QE VERSION ]

for example, I use QE v 6.2, therefore, mine looks like

exe_export=/util/academic/espresso/6.1/bin/pw_export.x

The QE version may have changed, and you are using a path which no longer exists.

[brendanqhd]

Oops, meant I use version 6.1

Best,
Brendan

[Alexey Akimov]

Hi Elisa,

Make sure your QE calculations have converged. If they didn't, you may be missing the necessary output (xml) files. 

Best,

Alexey

[Elisa Jimenez]

Hello again,
It seems that the problem was related to the QE version. I was using 6.1 version and I had the mentioned problem.
Now, with QE 6.0 version the problem seems to be solved!
Thanks everybody!

[Alexey Akimov]

Great to hear that!