problem with verify the example in http://dx.doi.org/10.1016

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi,

I am currently new to ATAT. I read the paper https://dx.doi.org/10.1016/j.calphad.2013.06.006.
using the same input and same command in the paper. But I cannot get the same result with paper. code almost run for 24 hours without stop. however, generally for mcsqs, it will not take so long.

is there anyone that can tell me where is wrong and how to use command to stop the code?

thanks,

rndstr.in

10.759 10.759 5.656 90 90 90
1 0 0
0 1 0
0 0 1

0.000 0.000 0.500 Re
0.500 0.500 0.000 Re

0.561 0.235 0.000 Re
0.235 0.561 0.000 Re
-0.235 -0.561 0.000 Re
-0.561 -0.235 0.000 Re
1.061 0.265 -0.500 Re
0.265 1.061 -0.500 Re
0.735 -0.061 -0.500 Re
-0.061 0.735 -0.500 Re

0.103 0.103 0.000 W
-0.103 -0.103 0.000 W
0.603 0.397 -0.500 W
0.397 0.603 -0.500 W

0.318 0.318 0.730 Re=0.5, W=0.5
-0.318 -0.318 0.730 Re=0.5, W=0.5
0.318 0.318 0.270 Re=0.5, W=0.5
-0.318 -0.318 0.270 Re=0.5, W=0.5
0.818 0.182 0.230 Re=0.5, W=0.5
0.182 0.818 0.230 Re=0.5, W=0.5
0.818 0.182 -0.230 Re=0.5, W=0.5
0.182 0.818 -0.230 Re=0.5, W=0.5

0.367 0.038 0.000 Re=0.5, W=0.5
0.038 0.367 0.000 Re=0.5, W=0.5
-0.038 -0.367 0.000 Re=0.5, W=0.5
-0.367 -0.038 0.000 Re=0.5, W=0.5
0.867 0.462 -0.500 Re=0.5, W=0.5
0.462 0.867 -0.500 Re=0.5, W=0.5
0.538 0.133 -0.500 Re=0.5, W=0.5
0.133 0.538 -0.500 Re=0.5, W=0.5

bestsqs.out

10.759000 0.000000 0.000000
0.000000 10.759000 0.000000
0.000000 0.000000 5.656000

-0.000000 -1.000000 -1.000000
0.000000 1.000000 -1.000000
1.000000 0.000000 0.000000

0.318000 -0.682000 -1.270000 W
0.318000 0.318000 -1.270000 Re
0.318000 -0.682000 -0.730000 Re
0.318000 0.318000 -0.730000 Re
0.682000 0.682000 -1.270000 Re
0.682000 -0.318000 -1.270000 Re
0.682000 0.682000 -0.730000 Re
0.682000 -0.318000 -0.730000 W
0.818000 0.182000 -0.770000 W
0.818000 0.182000 -1.770000 W
0.818000 0.182000 -0.230000 W
0.818000 0.182000 -1.230000 Re
0.182000 -0.182000 -1.770000 Re
0.182000 -0.182000 -0.770000 W
0.182000 -0.182000 -1.230000 W
0.182000 -0.182000 -0.230000 W
0.038000 0.367000 -1.000000 Re
0.038000 -0.633000 -1.000000 Re
0.367000 0.038000 -1.000000 Re
0.367000 -0.962000 -1.000000 W
0.633000 -0.038000 -1.000000 Re
0.633000 0.962000 -1.000000 W
0.962000 -0.367000 -1.000000 W
0.962000 0.633000 -1.000000 W
0.538000 0.133000 -1.500000 Re
0.538000 0.133000 -0.500000 Re
0.867000 0.462000 -1.500000 W
0.867000 0.462000 -0.500000 Re
0.133000 -0.462000 -0.500000 W
0.133000 -0.462000 -1.500000 Re
0.462000 -0.133000 -0.500000 W
0.462000 -0.133000 -1.500000 W
1.000000 0.000000 -0.500000 Re
1.000000 0.000000 -1.500000 Re
0.500000 0.500000 -1.000000 Re
0.500000 -0.500000 -1.000000 Re
0.235000 0.561000 -1.000000 Re
0.235000 -0.439000 -1.000000 Re
0.561000 0.235000 -1.000000 Re
0.561000 -0.765000 -1.000000 Re
0.439000 -0.235000 -1.000000 Re
0.439000 0.765000 -1.000000 Re
0.765000 -0.561000 -1.000000 Re
0.765000 0.439000 -1.000000 Re
0.735000 -0.061000 -1.500000 Re
0.735000 -0.061000 -0.500000 Re
0.061000 0.265000 -1.500000 Re
0.061000 0.265000 -0.500000 Re
0.939000 -0.265000 -0.500000 Re
0.939000 -0.265000 -1.500000 Re
0.265000 0.061000 -0.500000 Re
0.265000 0.061000 -1.500000 Re
0.103000 0.103000 -1.000000 W
0.103000 -0.897000 -1.000000 W
0.897000 -0.103000 -1.000000 W
0.897000 0.897000 -1.000000 W
0.603000 0.397000 -1.500000 W
0.603000 0.397000 -0.500000 W
0.397000 -0.397000 -0.500000 W
0.397000 -0.397000 -1.500000 W

2

This is a random algorithm - it will not generate exactly the same output every time.
It is normal that the code does not stop. You decide to stop it (with touch stopsqs) when you are satisfied with the range of correlations matched.
If you specify very few clusters, the code may stop when all the state correlations are matched exactly.