BURAI quantum espresso GUI error

In summary, the conversation is about encountering an error while using BURAI for quantum espresso calculations and seeking help with it. The user has provided the relevant files and is questioning if the issue could be due to missing delimiters between sections. They also mention that the input file has an issue with the number of characters for each atom.
  • #1
ramana3797
17
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

  • CRASH.txt
    855 bytes · Views: 120
  • espresso.scf.in.txt
    1.9 KB · Views: 102
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  • #2
I have never seen this program or syntax before, but a detailed look suggests:
Are you missing some "/" delimiters between sections?
 
  • #3
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
 
  • Informative
Likes Tom.G

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