mixing the element by setting -s 1x1x1

[bbuenim]

Hi

I have a question.

I would like to mix element by keeping the cell size. just mix the initial element with the other element

EX.) SiO2

There are 8 Si and 16 O.

8 Si -> 4 Si and 4 Ge So, i prepared the file cif

if I expand cell (e.g. -s 2x1x1 ) is fine to make cell. but -s 1x1x1 case just give only 1 configuration.

but, There are 8C4= 70 cases

And Although I add charge for each element and consider those charges , it does also give 1 configuration.

Q1. Is it difficult to calculate the intermixing like this case for 1x1x1 in the large unit cell( total number of atoms > 80 , here 32 SI -> 16 Si and 16 Ge)

Thanks

[orex]

Hello.

Please: 1) Attach input cif (rename it to txt). 2) Add supercell program output as code block (check markdown syntax). 3) Try to make your request more transparent. Add some details.

A far as I understand now: 1) For such system charge should not be an issue, whenever Ge and Si have the same charge. 2) 16Si + 16Ge is a very simple task for supercell. You can get the result in less than one minute even in your laptop machine.

[bbuenim]

Hi

Sorrry for inconvenience.

I attached the input file as txt form(cif file) Si2O3.txt

Here I would like to change 32 Si into 16 Si and 16 Ge based on charges and get 20 stcutures from the lowest.

and command to run is "supercell -i Si2O3.cif -s 1x1x1 -m -o 1_50/POSCAR "

but result is like below: The initial was looks good But, my scrren just stops like below and does not go to the next

Please confirm this situation.

Thanks for your help.

[orex]

Supercell program search for symmetry by labels. So you should have for the same site the same label. Something like this for Si (for Ge also):

    Si1 0.5 0.25    0.217318    0.5 Uiso    ?   Si
    Si1 0.5 0.282682    0.5 0.75    Uiso    ?   Si
    Si1 0.5 0.5 0.25    0.217318    Uiso    ?   Si
    Si1 0.5 0.217318    0.5 0.25    Uiso    ?   Si
    Si1 0.5 0.5 0.75    0.282682    Uiso    ?   Si
        Si12    0.5 0.75    0.217318    0   Uiso    ?   Si

[bbuenim]

Thanks fot your reply.

But , In my case, labe occ x y z Si1 0.5 0.25 0.217318 0.5 Uiso ? Si Si1 0.5 0.282682 0.5 0.75 Uiso ? Si Si1 0.5 0.5 0.25 0.217318 Uiso ? Si Si1 0.5 0.217318 0.5 0.25 Uiso ? Si Si1 0.5 0.5 0.75 0.282682 Uiso ? Si

these 5 Si have different site as you can x,y,z (fractional coordinate)

Why do you make 5 Si into same label like Si1 from my data ? so sorry, I don't understand why do you think the 5 Si should have same label.

Could you please tell me why?

Thanks for your help

[orex]

Sorry for repeating, but "Supercell program search for symmetry by labels. So you should have for the same site the same label." This 5 Si was only an example. You should check by your self sites and symmetries. Please check the group concept in my paper https://jcheminf.biomedcentral.com/articles/10.1186/s13321-016-0129-3#Sec5 and the tutorial: https://orex.github.io/supercell/doc/supercell_tutorial.pdf

[bbuenim]

Thanks for your explanations.

I will looked more your links

Thanks