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
18
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: 153
  • espresso.scf.in.txt
    1.9 KB · Views: 139
Computer science news on Phys.org
  • #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

FAQ: BURAI quantum espresso GUI error

Why am I getting a BURAI quantum espresso GUI error?

There could be several reasons why you are encountering a BURAI quantum espresso GUI error. It could be due to incorrect input parameters, incompatible versions of software, or issues with the installation process.

How can I troubleshoot a BURAI quantum espresso GUI error?

To troubleshoot a BURAI quantum espresso GUI error, you can start by checking the input files for any mistakes, ensuring that the software versions are compatible, and verifying that the installation was successful. You can also refer to the documentation or seek help from online forums or support channels.

Is there a common solution to fix a BURAI quantum espresso GUI error?

One common solution to fix a BURAI quantum espresso GUI error is to double-check the input files and parameters to ensure they are correct. Additionally, updating the software to the latest version and reinstalling it can also help resolve any issues.

Can a BURAI quantum espresso GUI error be caused by hardware limitations?

While it is less common, a BURAI quantum espresso GUI error can be caused by hardware limitations, such as insufficient memory or processing power. In such cases, upgrading your hardware or running the software on a more powerful system may help resolve the error.

Are there any resources available to help me troubleshoot a BURAI quantum espresso GUI error?

Yes, there are several resources available to help you troubleshoot a BURAI quantum espresso GUI error. You can refer to the software documentation, online forums, or reach out to the developer or support team for assistance. Additionally, there may be tutorials or guides available that can provide step-by-step instructions on resolving common errors.

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