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Fe Supercell issues #26
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Dear Debbie, |
This should be updated in the main query now but the command i use is |
Thank you, Debbie. Sorry, I missed the file. As I can see from the output in your cif file all Fe atoms a labeled differently. Supercell program treats it as different sites (despite all of them are Fe atoms). For detailed information please check https://jcheminf.biomedcentral.com/articles/10.1186/s13321-016-0129-3#Sec5 Stage I. Sincerely yours, |
Thanks for your help Kirill this seems to have cleared up the problem Debbie |
have recently started using the supercell software, however I’m having trouble with the symmetry outputs.
I’ve attached an example of the output I’m getting. In this example I have 16 Fe atoms (2x2x2 bcc unit cell) and have given 4 of them an occupancy of 0.5, which gives the initial system a formula of Fe14. However, the supercell formula is coming up as Fe12, which in this case is incorrect as this should be Fe14 (4 atoms at 0.5 = 2 and 12 at 1 occupancy = 12+2 = 14)
It also comes up with 1 as the number of combinations, which again doesn’t make sense.
I was hoping to get some pointers as to where im going wrong
i am using a Linux operating system and supercell version: 23rd May 2019
Attached is my input file (input_Fe_222.txt) and output file i get to my screen (output_Fe_222.txt)
The command i use to launch supercell is ./supercell -i Fe_222.cif -m -q -g -o=supercell
input_Fe_222.txt
supercell_coulomb_energy.txt
output Fe_222.txt
supercell_i0_w1.txt
Many Thanks
Debbie
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