I learned from the article ‘Automating impurity-enhanced antiphase boundary energy calculations from ab initio Monte Carlo’ how to use ‘apb’ in ATAT software to calculate APB energy by CEMC. However, I meet some issues.
The ‘lat.in’ file for constructing CE model is following:
3.560000 0.000000 0.000000
0.000000 3.560000 0.000000
0.000000 0.000000 3.560000
0.000000 0.500000 0.500000
0.500000 0.000000 0.500000
0.500000 0.500000 0.000000
0.000000 0.000000 0.000000 Ni,Al
After execute ‘maps’, I obtained the ‘clusters.out’, ‘eci.out’ and ‘gs_str.out’.
The ‘gs_str.out’ file is following:
3.560000 0.000000 0.000000
0.000000 3.560000 0.000000
0.000000 0.000000 3.560000
0.500000 0.000000 -2.500000
0.500000 0.000000 2.500000
0.000000 -1.000000 0.000000
0.500000 -0.500000 -2.000000 Al
0.500000 -0.500000 2.000000 Ni
1.000000 -1.000000 0.000000 Ni
0.500000 -1.000000 -1.500000 Ni
0.500000 -0.500000 1.000000 Ni
0.500000 -1.000000 1.500000 Ni
0.500000 -0.500000 0.000000 Ni
0.500000 -1.000000 0.500000 Ni
0.500000 -0.500000 -1.000000 Ni
0.500000 -1.000000 -0.500000 Ni
end
3.560000 0.000000 0.000000
0.000000 3.560000 0.000000
0.000000 0.000000 3.560000
-0.500000 -0.500000 -2.000000
0.500000 0.500000 -2.000000
0.500000 -0.500000 2.000000
0.500000 0.000000 -1.500000 Al
0.500000 -0.500000 -1.000000 Ni
0.000000 -0.500000 -0.500000 Ni
0.500000 -0.500000 -2.000000 Ni
0.000000 -0.500000 -1.500000 Ni
0.500000 -0.500000 1.000000 Ni
0.500000 0.000000 -0.500000 Ni
0.500000 -0.500000 0.000000 Ni
end
3.560000 0.000000 0.000000
0.000000 3.560000 0.000000
0.000000 0.000000 3.560000
-1.000000 0.000000 0.000000
0.000000 0.000000 1.000000
0.000000 1.000000 0.000000
-0.500000 1.000000 0.500000 Al
-0.500000 0.500000 1.000000 Ni
-1.000000 1.000000 1.000000 Ni
-1.000000 0.500000 0.500000 Ni
end
…
The ‘lat.in’ file for generating apb configurations is following:
3.65 0.00 0.00
0.00 3.65 0.00
0.00 0.00 3.65
-1.000000 0.000000 1.000000
0.000000 -1.000000 1.000000
1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 Ni,Al
0.000000 -0.500000 0.500000 Ni,Al
-0.500000 0.000000 0.500000 Ni,Al
-0.500000 -0.500000 1.000000 Ni,Al
0.500000 0.000000 0.500000 Ni,Al
0.500000 -0.500000 1.000000 Ni,Al
0.000000 0.000000 1.000000 Ni,Al
0.000000 -0.500000 1.500000 Ni,Al
1.000000 0.000000 1.000000 Ni,Al
1.000000 -0.500000 1.500000 Ni,Al
0.500000 0.000000 1.500000 Ni,Al
0.500000 -0.500000 2.000000 Ni,Al
The ‘str.out’ file for generating apb configurations is following:
3.650000 0.000000 0.000000
0.000000 3.650000 0.000000
0.000000 0.000000 3.650000
-6.000000 0.000000 6.000000
0.000000 -6.000000 6.000000
5.000000 5.000000 5.000000
-5.000000 -5.000000 13.000000 Ni
0.000000 -5.000000 8.000000 Ni
-1.000000 -5.000000 9.000000 Ni
-2.000000 -5.000000 10.000000 Ni
-3.000000 -5.000000 11.000000 Ni
-4.000000 -5.000000 12.000000 Ni
-5.000000 0.000000 8.000000 Ni
0.000000 0.000000 3.000000 Ni
-1.000000 0.000000 4.000000 Ni
-2.000000 0.000000 5.000000 Ni
-3.000000 0.000000 6.000000 Ni
-4.000000 -0.000000 7.000000 Ni
-5.000000 -1.000000 9.000000 Ni
0.000000 -1.000000 4.000000 Ni
-1.000000 -1.000000 5.000000 Ni
-2.000000 -1.000000 6.000000 Ni
-3.000000 -1.000000 7.000000 Ni
-4.000000 -1.000000 8.000000 Ni
-5.000000 -2.000000 10.000000 Ni
0.000000 -2.000000 5.000000 Ni
-1.000000 -2.000000 6.000000 Ni
-2.000000 -2.000000 7.000000 Ni
-3.000000 -2.000000 8.000000 Ni
-4.000000 -2.000000 9.000000 Ni
-5.000000 -3.000000 11.000000 Ni
0.000000 -3.000000 6.000000 Ni
-1.000000 -3.000000 7.000000 Ni
-2.000000 -3.000000 8.000000 Ni
-3.000000 -3.000000 9.000000 Ni
-4.000000 -3.000000 10.000000 Ni
-5.000000 -4.000000 12.000000 Ni
… (totally 180 Ni atoms)
Then I generate apb configuration from ‘lat.in’, ‘str.out’, ‘clusters.out’, ‘eci.out’, ‘gs_str.out’, and I get the folloing errors:
apb -l=lat.in -s=str_sup.out -sx=0 -sy=-0.5 -sz=0.5
Error reading gs_str.out
Unable to open mc.out
Besides, the generated apb configuration ‘str_apb.out’ has 360 rather than 180 Ni atoms in ‘str.out’.
Would you please tell me where are wrong, and how to correct it. This issue has puzzled me a long time. Thank you!