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I create a surface model, and tried to use supercell to make disorder replacement, but the prgrom got stuck after I execute supercell -i CdS-110.cif -v 2 -p "*T2:fixed" -p "*T3:fixed" -p "*T4:fixed" -p "*T5:fixed" -p "*T6:fixed" -n r1 -o step1
Here are the log file and cif file I use: surface.zip
The text was updated successfully, but these errors were encountered:
I confirm that the problem exists, but I have a strong feeling that the structure you trying to process can't give you the result you expect. Please check paper (grouping conception) and tutorial to obtain extra information about the supercell input.
My idea is to build a supcell of ZnS which include 108 atoms, and assign the fraction occupation number for the Zn sites(Zn=0.5,Cd=0.5) by hand, and then use supercell program to help distribute the Zn and Cd elements randomly, so I could get a final strucutre.
Is this gonna work?
I create a surface model, and tried to use
supercell
to make disorder replacement, but the prgrom got stuck after I executesupercell -i CdS-110.cif -v 2 -p "*T2:fixed" -p "*T3:fixed" -p "*T4:fixed" -p "*T5:fixed" -p "*T6:fixed" -n r1 -o step1
Here are the log file and cif file I use:
surface.zip
The text was updated successfully, but these errors were encountered: