BURAI quantum espresso GUI error

AI Thread Summary
The user is encountering an "ATOMIC_POSITION nonexistent" error while using BURAI for quantum espresso calculations with a CIF file of LaFeO3 from the materials project. The issue may stem from missing "/" delimiters between sections in the input file. Additionally, it was noted that each atom is limited to 3 characters, but the input file contains 4 characters for at least one atom, which could also be contributing to the error.
ramana3797
Messages
19
Reaction score
6
TL;DR Summary
i am using burai for quantum espresso calculations and am getting the following error
I am using BURAI for quantum espresso calculations and am getting the error ATOMIC_POSITION nonexistent. I have attached the scf .in file and the crash file. I am using the CIF file of LaFeO3 I downloaded from materials project. Any help would be appreciated as I am not very familiar with these software.
 

Attachments

Computer science news on Phys.org
I have never seen this program or syntax before, but a detailed look suggests:
Are you missing some "/" delimiters between sections?
 
Tom.G said:
I have never seen this program or syntax before, but a detailed look suggests:
Are you missing some "/" delimiters between sections?
I found that each atom is only allowed 3 characters and there were 4 in the input file
 
I came across a video regarding the use of AI/ML to work through complex datasets to determine complicated protein structures. It is a promising and beneficial use of AI/ML. AlphaFold - The Most Useful Thing AI Has Ever Done https://www.ebi.ac.uk/training/online/courses/alphafold/an-introductory-guide-to-its-strengths-and-limitations/what-is-alphafold/ https://en.wikipedia.org/wiki/AlphaFold https://deepmind.google/about/ Edit/update: The AlphaFold article in Nature John Jumper...
Interesting article about an AI writing scandal at Sports Illustrated: https://www.cnn.com/2023/11/29/opinions/sports-illustrated-ai-controversy-leitch/index.html I hadn't heard about it in real-time, which is probably indicative about how far SI has fallen*. In short, the article discusses how SI was caught using AI and worse fake reporter photos/profiles to write game summaries. Game summaries are the short articles that summarize last night's Phillies game. They are so formulaic that...
Back
Top