Dear ATAT experts,
I’m new ATAT user. I calculated MoW’s ECI by maps and pollmatch, then tried to generate its phase diagram by phb. but it doesn’t converge at T=400K.
should I reduce precision and use fewer stable structues ?
I want any advice.
phb input, other files are below.
phb -dT=100 -dmu=0.001 -ltep=1e-3 -er=50 -gs1=0 -gs2=1 -o=phb01.out -k=8.617e-5 -dx=1e-4
lat.in
3.155 3.155 3.155 90 90 90
0.5 0.5 0.5
-0.5 0.5 0.5
-0.5 -0.5 0.5
0.0 0.0 0.0 Mo,W
clusters.out
1
0.000000
0
1
0.000000
1
-0.500000 0.500000 1.500000
4
2.732310
2
-0.500000 0.500000 1.500000
-1.000000 1.000000 1.000000
3
3.155000
2
-0.500000 0.500000 1.500000
-0.500000 0.500000 2.500000
6
4.461844
2
-0.500000 0.500000 1.500000
-0.500000 1.500000 0.500000
12
5.231976
2
-0.500000 0.500000 1.500000
-0.000000 1.000000 0.000000
4
5.464620
2
-0.500000 0.500000 1.500000
0.500000 -0.500000 0.500000
3
6.310000
2
-0.500000 0.500000 1.500000
-0.500000 0.500000 -0.500000
12
6.876163
2
-0.500000 0.500000 1.500000
-0.000000 2.000000 0.000000
12
7.054794
2
-0.500000 0.500000 1.500000
-0.500000 1.500000 -0.500000
12
7.728140
2
-0.500000 0.500000 1.500000
-2.500000 -0.500000 2.500000
12
8.196930
2
-0.500000 0.500000 1.500000
0.000000 -0.000000 -1.000000
4
8.196930
2
-0.500000 0.500000 1.500000
1.000000 2.000000 0.000000
6
8.923688
2
-0.500000 0.500000 1.500000
-0.500000 2.500000 -0.500000
24
9.332616
2
-0.500000 0.500000 1.500000
-0.000000 2.000000 -1.000000
12
9.465000
2
-0.500000 0.500000 1.500000
0.500000 2.500000 -0.500000
3
9.465000
2
-0.500000 0.500000 1.500000
-0.500000 0.500000 -1.500000
12
9.976986
2
-0.500000 0.500000 1.500000
-0.500000 1.500000 -1.500000
12
10.344359
2
-0.500000 0.500000 1.500000
1.000000 2.000000 -1.000000
12
10.463951
2
-0.500000 0.500000 1.500000
0.500000 1.500000 -1.500000
4
10.929241
2
-0.500000 0.500000 1.500000
1.500000 2.500000 -0.500000
12
11.265603
2
-0.500000 0.500000 1.500000
2.000000 -0.000000 -1.000000
12
11.265603
2
-0.500000 0.500000 1.500000
-4.000000 1.000000 1.000000
12
11.375514
2
-0.500000 0.500000 1.500000
-0.500000 2.500000 -1.500000
24
11.804929
2
-0.500000 0.500000 1.500000
-3.500000 1.500000 -0.500000
24
12.117007
2
-0.500000 0.500000 1.500000
-0.000000 2.000000 -2.000000
12
12.117007
2
-0.500000 0.500000 1.500000
1.000000 3.000000 -1.000000
3
12.620000
2
-0.500000 0.500000 1.500000
-0.500000 0.500000 -2.500000
12
12.912394
2
-0.500000 0.500000 1.500000
1.000000 2.000000 -2.000000
12
13.008398
2
-0.500000 0.500000 1.500000
-4.500000 0.500000 0.500000
12
13.008398
2
-0.500000 0.500000 1.500000
1.500000 2.500000 -1.500000
12
13.385531
2
-0.500000 0.500000 1.500000
0.500000 1.500000 -2.500000
6
13.385531
2
-0.500000 0.500000 1.500000
-0.500000 3.500000 -1.500000
4
13.661551
2
-0.500000 0.500000 1.500000
2.000000 3.000000 -1.000000
24
13.661551
2
-0.500000 0.500000 1.500000
2.000000 1.000000 -2.000000
12
13.752326
2
-0.500000 0.500000 1.500000
0.500000 3.500000 -1.500000
12
14.109589
2
-0.500000 0.500000 1.500000
1.500000 0.500000 5.500000
eci.out
-0.013884
0.003614
0.000091
-0.000300
0.000320
-0.000057
-0.001419
-0.002032
0.000111
-0.000327
0.000593
0.000132
0.000674
-0.000002
0.000437
0.000472
0.000945
-0.000007
0.000834
0.000502
0.000037
-0.000573
0.000629
-0.000310
-0.000343
-0.000540
-0.000757
0.000572
-0.000620
-0.000254
-0.000256
-0.000492
0.000637
-0.001215
0.000568
0.000302
0.000700
gs_str.out
3.155000 0.000000 0.000000
0.000000 3.155000 0.000000
0.000000 0.000000 3.155000
0.500000 0.500000 0.500000
-0.500000 -0.500000 0.500000
0.500000 -0.500000 -0.500000
0.500000 -0.500000 0.500000 Mo
end
3.155000 0.000000 0.000000
0.000000 3.155000 0.000000
0.000000 0.000000 3.155000
2.000000 -0.000000 3.000000
2.500000 0.500000 2.500000
-0.500000 0.500000 0.500000
2.500000 0.500000 3.500000 W
3.500000 0.500000 4.500000 Mo
4.000000 1.000000 6.000000 Mo
0.500000 0.500000 1.500000 Mo
1.500000 0.500000 2.500000 Mo
end
3.155000 0.000000 0.000000
0.000000 3.155000 0.000000
0.000000 0.000000 3.155000
2.000000 -0.000000 3.000000
2.500000 0.500000 2.500000
-0.500000 0.500000 0.500000
2.500000 0.500000 3.500000 W
3.500000 0.500000 4.500000 W
4.000000 1.000000 6.000000 Mo
0.500000 0.500000 1.500000 Mo
1.500000 0.500000 2.500000 Mo
end
3.155000 0.000000 0.000000
0.000000 3.155000 0.000000
0.000000 0.000000 3.155000
2.000000 -0.000000 3.000000
2.500000 0.500000 2.500000
-0.500000 0.500000 0.500000
2.500000 0.500000 3.500000 W
3.500000 0.500000 4.500000 W
4.000000 1.000000 6.000000 W
0.500000 0.500000 1.500000 Mo
1.500000 0.500000 2.500000 Mo
end
3.155000 0.000000 0.000000
0.000000 3.155000 0.000000
0.000000 0.000000 3.155000
2.000000 -0.000000 3.000000
2.500000 0.500000 2.500000
-0.500000 0.500000 0.500000
2.500000 0.500000 3.500000 W
3.500000 0.500000 4.500000 W
4.000000 1.000000 6.000000 W
0.500000 0.500000 1.500000 W
1.500000 0.500000 2.500000 Mo
end
3.155000 0.000000 0.000000
0.000000 3.155000 0.000000
0.000000 0.000000 3.155000
0.500000 0.500000 0.500000
-0.500000 -0.500000 0.500000
0.500000 -0.500000 -0.500000
0.500000 -0.500000 0.500000 W
end