Using Ultrasoft pseudopotentials
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Nikita
Joined: Wed Nov 07, 2018 8:36 pm
Posts: 6
University: Skoltech
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 Using Ultrasoft pseudopotentials Hello! I wonder if the new version of EPW ( version 5) could work with ultrasoft pseudopotential ? It looks like a number of mostly verified pseudopotentials are ultrasoft https://www.materialscloud.org/discover ... ficiency#0. If no, am I right that http://www.quantum-simulation.org/potentials/sg15_oncv/ could be a suitable library for using? Respectfully, Nikita
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| Wed Nov 07, 2018 8:44 pm |
 
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sponce
Site Admin
Joined: Wed Jan 13, 2016 7:25 pm
Posts: 563
University: Oxford
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Re: Using Ultrasoft pseudopotentials Dear Nikita, Indeed EPW does not yet support US. However this is in our todo list. For norm-conserving, you can use the SG15 indeed. I also recommand the Pseudo-Dojo ones http://www.pseudo-dojo.org/Best, Samuel
_________________
Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK
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| Thu Nov 08, 2018 12:26 pm |
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Nikita
Joined: Wed Nov 07, 2018 8:36 pm
Posts: 6
University: Skoltech
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Re: Using Ultrasoft pseudopotentials Thank you for your answer, Samuel!
By the way, I have another question. It looks like using ibrav=0 during pw.x runs is not suitable for EPW. Is that right? Cause I have an error reading my pw.x output and don`t get what else could be the reason of error.
Respectfully,
Nikita
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| Fri Nov 09, 2018 6:22 am |
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sponce
Site Admin
Joined: Wed Jan 13, 2016 7:25 pm
Posts: 563
University: Oxford
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Re: Using Ultrasoft pseudopotentials Hello,
Ibrav == 0 has a special treatment but should work in EPW.
What is the error message exactly ?
Best,
Samuel
_________________
Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK
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| Sun Nov 11, 2018 12:40 pm |
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Nikita
Joined: Wed Nov 07, 2018 8:36 pm
Posts: 6
University: Skoltech
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Re: Using Ultrasoft pseudopotentials Well, then if ibrav=0 is not a problem, I don`t get what is it. This is the input I have: https://www.dropbox.com/s/z33g1g45rvaxt ... r.zip?dl=0And this is the error: task # 11 from pw_readschemafile : error # 1 xml data file not found Respectfully, Nikita
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| Mon Nov 12, 2018 12:56 am |
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sponce
Site Admin
Joined: Wed Jan 13, 2016 7:25 pm
Posts: 563
University: Oxford
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Re: Using Ultrasoft pseudopotentials Hello,
It seems EPW is unable to read some data from the nscf run.
See the reading PW routine PW/src/pw_restart_new.f90 around line 700+
The files might not be in the correct directory and not have the same filename etc
Best,
Samuel
_________________
Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK
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| Tue Nov 13, 2018 5:03 pm |
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Nikita
Joined: Wed Nov 07, 2018 8:36 pm
Posts: 6
University: Skoltech
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Re: Using Ultrasoft pseudopotentials Yes, you were right - that works for me. However, I specified in EPW input the flag oudir before and got that error. Anyway now it works.
Thank you!
Respectfully,
Nikita
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| Wed Nov 14, 2018 4:49 pm |
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