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The program get stuck when dealing with surface model #52

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Satinelamp opened this issue Aug 15, 2022 · 3 comments
Closed

The program get stuck when dealing with surface model #52

Satinelamp opened this issue Aug 15, 2022 · 3 comments

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@Satinelamp
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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

Snipaste_2022-08-16_00-23-41

image

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

@orex
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orex commented Aug 15, 2022

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
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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
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orex commented Aug 17, 2022

Certainly, yes. Please check deeply examples in tutorial.

@orex orex closed this as completed Oct 3, 2022
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