Dear Administrator and ATAT users,
I tried to construct a 2D alloy using SQS methods. A rndstri.in file is written as
11.57 4.19 4.46 90 90 90
1.00 0.00 0.00
0.00 1.00 0.00
0.00 0.00 1.00
0.38176 0.25000 0.89896 Sn=0.875 Ge=0.125
0.11824 0.75000 0.39896 Sn=0.875 Ge=0.125
0.35615 0.75000 0.47653 Se
0.14385 0.25000 0.97653 Se
, and sqscell.out is
1
1.000 0.00000 0.00000
0.0000 4.0000 0.000000
0.00000 0.0000000 4.000.
When the concentrations of Ge are set to be 0.25, 0.50 and 0.75, and only match pairs, the mcsqs is immediately finished and a perfect match is achieved (corrdump -l=rndstr.in -ro -noe -nop -clus -2=6 &, mcsqs -n 64 -rc &). But when the concentrations are 0.0625, 0.125 or others, whatever pairs or triples or quadruples are matched, the mcsqs is always running. Usually, after several days later, the file is not updated.
Any suggestions will be highly appreciated. Thanks.
Having a "pefect match" result for mcsqs is not necessary.
In fact, when you do get a perfect match, it is useful to try to match more correlations and how many more correlations you can match perfectly or approximately.
It is normal for mcsqs to continue running. If mcsqs has not generated a better sqs in hours or days, then you can assume that no better solution exists for the given cell size.
You have to realize that, the larger the denominator of composition you require (e.g. 0.125=1/8, so 8 here), the larger the sqs must be.
Not finding a solution is not necessarily a sign of a problem with the code - there may just not be a solution as good as you hoped for.
You will nearly always find better solutions if you let the code enumerate possible supercells than if you fix your own unique cell. Perhaps specifying more than one is a good compromise if enumeration takes too long.
I have the same problem.Also,When you calculate the composition of 0.25 0.5 0.75,you say the calculation is finfished immediately .What do your "immediately" mean? Thanks.I am calculating the similar material,but many days later,No results do I get.
Anyone can give me suggestions? Still I do not know how to continue. Many thanks