Help with various Pseudopotential files read in

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Csun
Posts: 3
Joined: Fri Jun 05, 2020 10:01 pm

Help with various Pseudopotential files read in

Post by Csun » Fri Jun 05, 2020 10:08 pm

Hello all,
I am having trouble reading in a pseudopotential file for silicon based on Tutorial 3. In the tbase3_x.files, I changed the the last line to Si.GGA_PBE-JTH.xml. This was the only change I made in all. Please help me fix my error. Thanks! P.S. I attached two photos below of the code.
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Screenshot from 2020-06-05 16-05-55.png
Screenshot from 2020-06-05 16-03-02.png

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gmatteo
Posts: 291
Joined: Sun Aug 16, 2009 5:40 pm

Re: Help with various Pseudopotential files read in

Post by gmatteo » Thu Jul 02, 2020 2:43 am

I believe the error message is self-explanatory: you need to set the value of pawecutdg in the input file to run PAW calculations.

I would suggest to read the PAW tutorials and the documentation of pawecutdg before running PAW calculations.

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