Unexpected output on snapshot and mc.out by emc2 code

zhaoxw · March 30, 2025, 6:53am

Hi everyone,

I am using ATAT for explore the position of cation by emc2 code. Here are my input files.
lat.in
8.1707334518 0.0000000000 0.0000000000
0.0000000000 8.1707334518 0.0000000000
0.0000000000 0.0000000000 8.1707334518
1 0 0
0 1 0
0 0 1
0.125000000 0.125000000 0.125000000 Mg,Al
0.125000000 0.374999985 0.374999985 Mg,Al
0.500000000 0.500000000 0.500000000 Mg,Al
0.125000000 0.625000015 0.625000015 Mg,Al
0.749999971 0.250000000 0.250000000 Mg,Al
0.250000000 0.250000000 0.749999971 Mg,Al
0.250000000 0.749999971 0.250000000 Mg,Al
0.749999971 0.749999971 0.749999971 Mg,Al
0.000000000 0.000000000 0.500000000 Mg,Al
0.874999985 0.374999985 0.625000015 Mg,Al
0.374999985 0.625000015 0.874999985 Mg,Al
0.625000015 0.874999985 0.374999985 Mg,Al
0.374999985 0.874999985 0.625000015 Mg,Al
0.874999985 0.625000015 0.374999985 Mg,Al
0.625000015 0.374999985 0.874999985 Mg,Al
0.500000000 0.000000000 0.000000000 Mg,Al
0.874999985 0.874999985 0.125000000 Mg,Al
0.374999985 0.125000000 0.374999985 Mg,Al
0.374999985 0.374999985 0.125000000 Mg,Al
0.874999985 0.125000000 0.874999985 Mg,Al
0.625000015 0.125000000 0.625000015 Mg,Al
0.125000000 0.874999985 0.874999985 Mg,Al
0.000000000 0.500000000 0.000000000 Mg,Al
0.625000015 0.625000015 0.125000000 Mg,Al
0.111371006 0.111371006 0.888629009 O
0.888629009 0.388628980 0.388628951 O
0.388628980 0.611370991 0.111370984 O
0.611370991 0.888629009 0.611370991 O
0.888629009 0.111371006 0.111371006 O
0.388628951 0.888629009 0.388628980 O
0.111370984 0.388628980 0.611370991 O
0.611370991 0.611370991 0.888629009 O
0.111371006 0.888629009 0.111371006 O
0.388628980 0.388628951 0.888629009 O
0.611370991 0.111370984 0.388628980 O
0.888629009 0.611370991 0.611370991 O
0.861370962 0.361371020 0.861370962 O
0.138628994 0.138628994 0.361370991 O
0.361371020 0.638629038 0.638628980 O
0.638629038 0.861370962 0.138628965 O
0.861370962 0.138628965 0.638629038 O
0.638629038 0.638628980 0.361371020 O
0.138628994 0.361370991 0.138628994 O
0.361371020 0.861370962 0.861370962 O
0.638628980 0.361371020 0.638629038 O
0.138628965 0.638629038 0.861370962 O
0.861370962 0.861370962 0.361371020 O
0.361370991 0.138628994 0.138628994 O
0.861370962 0.638629038 0.138628965 O
0.138628965 0.861370962 0.638629038 O
0.638629038 0.138628965 0.861370962 O
0.611370991 0.388628980 0.111370984 O
0.388628980 0.111370984 0.611370991 O
0.111370984 0.611370991 0.388628980 O
0.888629009 0.888629009 0.888629009 O
0.361371020 0.361370991 0.361371020 O

[b]Other input files are created by maps -d & which read energy and str.out I manual input before. maps.log shows that Crossvalidation score: 0.000312219. And I get 3 grand state.

But when I use emc2 code to watch the position of cation change with temperature by

emc2 -keV -gs=1 -er=30 -x=0.33333 -dx=0.00001 -cm -T0=0 -T1=1000 -dT=50

mc.out stoped at T=350K and the snapshot showed that Mg and Al is fulled disordered which means that the structure changes abruptly rather than continuously. This is not consistent with experiment. What happened?[/b]
mc.out
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