Hi! I kept encountering a segmentation fault that I could not fix…
Anyway, here is my rndstr.in
3.11 3.11 4.94 90 90 120
1 0 0
0 1 0
0 0 1
0.333333343 0.666666687 0.253899992 Ta=0.5, Ti=0.5
0.666666627 0.333333313 0.746100008 Ta=0.5, Ti=0.5
0.000000000 0.000000000 0.000000000 C
paired with this sqscell.out
1
4 0 0
0 4 0
0 0 4
I would run corrdump -l=rndstr.in -ro -noe -clus -2=1.1, which was successful, then proceed to mcsqs -rc, and this is where the error “zsh: segmentation fault mcsqs -rc”.
Does anyone have ideas on how to fix this?? Thanks in advance
Hello,
I did not read through the error, but maybe it could be helpful to try prepare the input files (rndstr.in, sqscell.out) for mcsqs with the interface here: atat-sqs.streamlit.app/. You will simply upload there your initial crystal structure and proceed with it further according to your wish. You can also see illustrative video here: https://youtu.be/GGo_9T5wqus?si=8fQt_bLdcry5J76M.
Hope this can help.
Update: fixed the problem by having a larger (which is really just appropriate) nearest neighbor distance by corrdump -l=rndstr.in -ro -noe -clus -2=3.5 instead of 1.1
