Hello~
Now, I'm calculating with a Quantum Espresso program
I want to need Eu pseudopotential file with 4f orbital information. But I couldn't find that file, no matter how much I search on the internet. Because of this, I haven't been able to calculate and I'm only seeing the error screen for several days. I attatch the picture of error.[file1]
Q1) Is there anyone who can share the "Pseudopotential file of Eu atom" containing 4f-orbital information?
Or not
Currently, I have psedopotential file of Eu atom that only contains up to 5s, 5p & 6s(Eu orbital-configuration: 5s2 5p6 4f7 6s2 ).
Q2) Is there a way to add the information of 4f-orbital?
I attach the picture of pseudopotential that I have now.[file2]
Recently I got some pseudopotential file that presumed to contain information on 4f-orbital. But this file also doesn't work in Quatum
Espresso. I attatch this file[file3] and error screen[file4].
Q3) Is there a way to make Quantum Espresso recognize this file?
Thank you.
I know this is a fairly late answer, but pslibrary has a spdfn pseudo for Europium, however you need to generate it using the code.
I am sharing you the one I generated for my calculations, but you can download and run pslibrary on this website : https://dalcorso.github.io/pslibrary/
No. I am grateful for the reply, even if it is late.
First, I received "Eu_pseudo.txt". Very thankful.!
I have something to ask.
1. Strangely, I can't download the "Available pslibrary packages" in this website( https://dalcorso.github.io/pslibrary/). Is there any other way?
2. I don't know how to generate code. After downloading all the folders on the left from this site(https://github.com/dalcorso/pslibrary/tree/master/rel-pw91), Can I just follow what is written in “READ.me”?
3. I also want to download LDA, PBE sol pseudopotential of Eu atom including 4f orbital. Can these files also be obtained through code generation?
Thank you.
1 . That's weird, I can download it personally so I'll share it with you along with this answer.
2 . yes, exactly, you just need to follow what is said in the READme to generate the pseudos.
3. LDA (using the PZ correction) and PBEsol pseudos are also part of the pslibrary package, you can find the relevant folder with the names "pz" and "pbesol" within the pslibrary folder so they will be generated along with the other pseudos.
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