pseudo_dojo
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abinit
Python framework for generating and validating pseudo potentials
I am trying to use the norm-conserving pseudopotential Ce element, but there is no norm-conserving pseudopotential of rare earth metal. May I ask if the norm-conserving pseudopotential is not fit...
Hello all, Is it possible to generate a pseudo potential for Ru using the actual electron configuration of ⦏kr⦐ 4d⁷ 5s¹ instead of the one that is used at the...
I am using SIESTA 3.2, which seems to only support the .psf pseudopotential format, is there any tools that allow me to convert the pseudopotential files into another format? Or...
[One of our users](https://mattermodeling.stackexchange.com/q/6473/5) needs to convert from `psp8` to `UPF` and since pseudo_dojo has files in both formats, I wonder if these were created manually or by using an...
The LDA (Perdew-Wang) PSP for copper called cu-sp-high.in shows large deviation in log derivatives for d- and f-states. I guess the f-state is less serious but is there a reason...
Dear pseudo-dojo developers, I noticed that for oxygen, the pseudo for LDA is missing on the website. Although, I found it in the GitHub repo here: https://github.com/abinit/pseudo_dojo/tree/master/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/O Is there a...
Dear pseudo-dojo people, thank you very much for your work here! I just found one problem with one of the pps from your project: The PBE pseudopotentials for K, Ta...
Hi, would it be possible to generate files in .recpot format, native to CASTEP and ONETEP? OPIUM does recpot, but Rappe's group library has much smaller element coverage...
Dear developers, When I try to download the **UPF** format pseudos for **NC FR (ONCVPSP v0.4), PBEsol** on pseudo-dojo.org, I get the wrong format (psp8 instead of UPF). Could you...
