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orex / supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
GNU General Public License v2.0
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The program get stuck when dealing with surface model #52

Closed Satinelamp closed 1 year ago

Satinelamp commented 2 years ago

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

Snipaste_2022-08-16_00-23-41

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Here are the log file and cif file I use: surface.zip

orex commented 2 years ago

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.

Satinelamp commented 2 years ago

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?

orex commented 2 years ago

Certainly, yes. Please check deeply examples in tutorial.