Top Page > Browsing
Eu Pseudopotential Problem
Date: 2024/08/11 18:30
Name: Ondrej Faiman   <ondraFaiman@atlas.cz>

Dear colleagues,

I would like to run some calculations on EuO in OpenMX, but as far as I know, there is neither a pseudopotential nor PAO for Eu, so I've tried to generate those using ADPACK. Calculations ran for about 2 hours (VPS), then I got this error:
Error: failed to find node.
What you can do is
1. tune Local_Ratio_MatP.
  increase max. of num_div.
2. report it to authors.
Does anybody have an idea how I could solve this problem?
Thank you in advance,
Ondrej Faiman
メンテ
Page: [1]

Re: Eu Pseudopotential Problem ( No.1 )
Date: 2024/09/17 09:53
Name: Hiroyuki Kawai  <f21j501c@mail.cc.niigata-u.ac.jp>

Dear Ondrej Faiman,

In general, creating pseudopotentials and PAOs for lanthanide elements is difficult due to the 4f orbital problem.
I hope this will be of help to you.

Regards,
Hiroyuki Kawai
メンテ

Page: [1]

Thread Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
URL
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie