Dear all,
I am facing an issue when using the mcsqs code. I am trying to generate sqs supercell for modeling a random solution of vacancies in a sublattice of a hexagonal material. I first generated with Vesta a 4x4x1 supercell of the original unit cell. The final supercell has 192 atoms.
In the sublattice of interest (64 carbon atoms), nearest neighbour distance is 3.34 angstrom so that I am generating the clusters.out with corrdump as
corrdump -l=rndstr.in -ro -noe -nop -clus -2=6.68 -3=6.68
but when running
mcsqs -n=192
I get the message “Impossible to match point correlations due to incompatible supercell size.” As you can see from the rndstr.in file that I copy paste at the bottom (as a new user I cannot attach), I am trying to model a small concentration of vacancies, namely 0.046875, which should give 3 vacancies in the original 64-atoms sublattice of carbon atoms.
What am I missing? Thanks a lot for your help.
Best regards,
Cesare Roncaglia
rndstr.in file:
13.370212 13.370212 19.933262 90.000000 90.000000 120.000000
1 0 0
0 1 0
0 0 1
0.0000000000 0.0000000000 0.2500000000 Al
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0.5000000000 0.0000000000 0.2500000000 Al
0.5000000000 0.2500000000 0.2500000000 Al
0.5000000000 0.5000000000 0.2500000000 Al
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0.7500000000 0.0000000000 0.2500000000 Al
0.7500000000 0.2500000000 0.2500000000 Al
0.7500000000 0.5000000000 0.2500000000 Al
0.7500000000 0.7500000000 0.2500000000 Al
0.0000000000 0.0000000000 0.7500000000 Al
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