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GRRM17 together with SIESTA

3 GRRM17 together with SIESTA
Eva M. Fernandez May 26, 2020, 6:43 a.m. #101

Hello,
 
I'm trying to run GRRM17 together with SIESTA, so I've followed the instructions in the Manual web page (How to run GRRM with SIESTA).
I have correctly set all environment variables and created two sample files (h2o_min.com and h2o_min.inp).
But if I execute:
GRRM17p h2o_min
 
I get an error:
 
ioctl failed
 
What could be the cause?
 
Thanks in advance.
  • Re: GRRM17 together with SIESTA
    Kenichiro Saita

    In your environment (on your workstation), can you execute SIESTA as a standalone program (without GRRM17) without such errors?

    Please confirm your SIESTA program has been installed succesfully and you have set the environment variables "subsiesta" and "submpi" properly.

  • GRRM17 together with SIESTA
    Eva M. Fernandez

    Yes, the siesta program works Ok and I have set the environment variables "subsiesta" and "submpi" properly.

    Thanks in advance.

  • Re: GRRM17 together with SIESTA
    Kenichiro Saita

    Did you put the pseudopotential files (*.psf) in the same directory? In the sample case, two psf files O.psf and H.psf are required.