Dear Axel,
maps gradually creates structures which improves the CE. Suppose maps has already generated structures upto 9 atoms supercells and we have utilized them in the CE…I wish maps to
look into possible structures with n=16 only …and not n=10 !
Do we have a command for that? that is to say, I wish to reduce the CV score a little more by looking at possible structures with "number of atoms of my choice" and subsequently relaxing them and using them in CE.
Sorry there is no simple way to do this. (It is an unusual request and I didn’t the code expecting to do this, so it’s hard to change )
Partial answer: You can use genstr to list all structures up to n=16 (which may take a while: there are hundreds of thousands of them) and then only select those with n=16. (note that the number of structures for n<16 is negligible relative to the number for n=16).
Then screen the output based on your own criteria and create subdirectories, one for each stucture you chose to add, each containing a str.out file. maps will read whatever structure you give it.
)