Regarding the structure optimization problem of Li3AlS3

[홍성은]

I did structure prediction in USPEX using chgnet, LAMMPS. As a result of the execution, the initial structure was successfully created, and the out.xyz file was also created in CalcFold. However, when I run the OUTPUT.txt file in the results1 directory, the data for the optimized structure does not appear as shown below. Also, none of the data is shown in the Individuals file as shown below.
I'd appreciate it if you could give me an answer.

Additionally, even though the composition executed is Li3AlS3, the composition file in the generated Seeds directory contains only '1'  

I 

[Ali Chahine]

The data of the optimized structures can be found in Calcfold1 ... in this file  OUTPUT.txt only data about the evolutionary algorithm and the generations. Pay attention, if you run USPEX only by using the command USPEX -r , it would only start with the first generation then stop, you need to use a loop just like the ones present in the examples using nohup commad ( if you're running on a supercomputer cluster) " nohup ./USPEX-loop.sh , and then the program will check the progress of its own work each time and won't exit till the job is finished or you get some error.

This is my experience with 310 calculations with USPEX but i think your error is technical so try and tell me what happens with you

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[홍성은]

Hello,

I just checked my email now.
I am reaching out because I have a few additional questions.

I am a beginner, so could you explain it in detail for me? (including references or examples, etc.)
In particular, I am not sure what commands I should write in the USPEX-loop.sh file.

I really appreciate your response.
Have a great day!

2025년 1월 31일 금요일 오후 4시 14분 35초 UTC+9에 alichah...@gmail.com님이 작성: