I am a new user of exciting and I am now testing it for optimization of molecules. I successfully completed the structural optimization of the examples in the tutorial, but when testing other structures, I found that could not converge. After several attempts to adjust the parameters, convergence still failed. Sorry, I can’t upload the input file, so I wrote the file content below:
Could you please take a look at it and this is a great help for me.
[input.xml|attachment](upload://kSIo4YE9Ly4E5fu11T4si9k8hC7.xml) (3.2 KB)