Dear Prof. Axel van de Walle and ATAT users,
I am trying to draw a composition-temperature phase diagram for my system (Co-Pt). I am having a problem generating the phase diagram data using the phb command. It seems the MC steps get stopped after generating data only for 2 temperatures. I tried changing different parameters (such as ‘dx’, ‘er, ‘dT’’) but the problem remains the same. I am writing down the input files for the ATAT that I used. Please let me know if anyone has any suggestions to find out the solution of this problem.
I generated the ‘clusters.out’ file using corrdump -2=9.0 command. I used the following command to draw the phase diagram.
phb -gs1=0 -gs2=1 -dx=.0100 -dT=10 -ltep=1e-3 -er=16 -o=phb.txt -k=8.617e-5 > output-phb.txt
lat.in:
3.976771 3.976771 3.976771 90 90 90
0 0.5 0.5
0.5 0 0.5
0.5 0.5 0
0 0 0 Pt,Co
clusters.out:
1
0.00000
0
1
0.00000
1
1.00000 1.00000 1.00000 0 0
6
2.81200
2
1.00000 1.00000 1.00000 0 0
0.50000 1.00000 1.50000 0 0
3
3.97677
2
1.00000 1.00000 1.00000 0 0
1.00000 0.00000 1.00000 0 0
12
4.87053
2
1.00000 1.00000 1.00000 0 0
-0.00000 0.50000 1.50000 0 0
6
5.62400
2
1.00000 1.00000 1.00000 0 0
-0.00000 0.00000 1.00000 0 0
12
6.28783
2
1.00000 1.00000 1.00000 0 0
-0.50000 0.50000 1.00000 0 0
4
6.88797
2
1.00000 1.00000 1.00000 0 0
-0.00000 0.00000 2.00000 0 0
24
7.43986
2
1.00000 1.00000 1.00000 0 0
2.50000 -0.00000 0.50000 0 0
3
7.95354
2
1.00000 1.00000 1.00000 0 0
1.00000 -1.00000 1.00000 0 0
12
8.43601
2
1.00000 1.00000 1.00000 0 0
-1.00000 0.50000 1.50000 0 0
6
8.43601
2
1.00000 1.00000 1.00000 0 0
-0.50000 -0.50000 1.00000 0 0
12
8.89233
2
1.00000 1.00000 1.00000 0 0
-1.00000 -0.00000 1.00000 0 0
eci.out:
-0.15414191841456734
0.031092480889076846
0.009460419943059906
0.0017510529407105402
0.006209283005549918
6.185406603980426E-4
-2.748496169739656E-4
5.398102967101859E-4
-2.85683644494536E-4
1.0265599597412273E-5
2.3866308059026196E-5
-2.587061132164189E-4
4.299132191911553E-5
gs_str.out:
3.976771 0.000000 0.000000
0.000000 3.976771 0.000000
0.000000 0.000000 3.976771
-0.000000 0.500000 -0.500000
0.000000 -0.500000 -0.500000
-0.500000 0.000000 0.500000
-0.500000 -0.000000 -0.500000 Pt
end
3.976771 0.000000 0.000000
0.000000 3.976771 0.000000
0.000000 0.000000 3.976771
0.000000 1.000000 0.000000
-0.000000 0.000000 1.000000
1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 Co
1.000000 0.500000 0.500000 Pt
0.500000 1.000000 0.500000 Pt
0.500000 0.500000 1.000000 Pt
end
3.976771 0.000000 0.000000
0.000000 3.976771 0.000000
0.000000 0.000000 3.976771
0.000000 -0.500000 0.500000
0.000000 0.500000 0.500000
-1.000000 0.000000 0.000000
-0.500000 0.000000 0.500000 Co
-1.000000 0.000000 1.000000 Pt
end
3.976771 0.000000 0.000000
0.000000 3.976771 0.000000
0.000000 0.000000 3.976771
0.000000 1.000000 0.000000
-0.000000 0.000000 1.000000
1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 Co
1.000000 0.500000 0.500000 Co
0.500000 1.000000 0.500000 Co
0.500000 0.500000 1.000000 Pt
end
3.976771 0.000000 0.000000
0.000000 3.976771 0.000000
0.000000 0.000000 3.976771
-0.000000 0.500000 -0.500000
0.000000 -0.500000 -0.500000
-0.500000 0.000000 0.500000
-0.500000 -0.000000 -0.500000 Co
end
phb output files:
phb.txt:
0 -0.208614 -1.000000 -0.500000 -0.262325 -0.262325
10 -0.208614 -0.758276 -0.753088 -0.266944 -0.266339
output-phb.txt:
Phase 1 size: 14 14 14
Phase 2 size: 14 14 14
0 -0.208614 -1.000000 -0.500000 -0.262325 -0.262325
Phase 1 n_equil= 0 n_avg= 1000
Phase 2 n_equil= 0 n_avg= 1000
10 -0.208614 -0.758276 -0.753088 -0.266944 -0.266339