Hi
It’s Mohammad, here at LSU mechanical engineering Department, material science group.
As you may notice I’m new to ATAT. within the past few weeks, I’ve installed ATAT package. I did a cluster expansion on Nickle Aluminum alloy for the composition range of 50% Al up to pure Nickle with the following input files:
this is the lat.in:
3.65 3.65 3.65 90 90 90
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
0 0 0 Ni,Al
these lines are the content of maps.log:
Maps version 3.36
The internal database of structures extends at least up to 13 atoms/unit cell, see predstr.out
Among structures of known energy, true and predicted ground states agree
No other ground states of 14 atoms/unit cell or less exist.
Concentration range used for ground state checking: [0,0.5].
Crossvalidation score: 0.00785464
I think the run could be terminated earlier but we let it run for 72 hours and around 80 to 100 clusters are created. I’ve used Quantum Espresso for DFT calculations.
at this stage I’m trying to calculate the apb energy of Ni-Al alloy using the package and trying to follow the steps outlined in the paper titled "Automating impurity-enhanced antiphase boundary energy calculations from ab initio Monte Carlo" by R. Sun n, A. van de Walle.
the input files that i’m trying to use so far are:
the structure file "str.out":
3.650000 0.000000 0.000000
0.000000 3.650000 0.000000
0.000000 0.000000 3.650000
-1.000000 0.000000 1.000000
0.000000 -1.000000 1.000000
1.000000 1.000000 1.000000
the lattice file "lat.in":
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
to create the apb_str.out im trying apb -l=lat.in -s=str.out -sx=0 -sy=-0.5 -sz=0.5 -f
and this is how the file looks like "str_apb.out":
3.650000 0.000000 0.000000
0.000000 3.650000 0.000000
0.000000 0.000000 3.650000
-1.000000 0.000000 1.000000
0.000000 -1.000000 1.000000
2.000000 2.000000 2.000000
to calculate the apb energy i’m trying: apb -l=lat.in -s=str.out -sx=0 -sy=-0.5 -sz=0.5
and this is what i’m getting:
Error reading gs_str.out
Unable to open mc.out (there is no mc.out file created in the current folder)
and that’s how the gs_str.out file looks like:
3.650000 0.000000 0.000000
0.000000 3.650000 0.000000
0.000000 0.000000 3.650000
0.500000 0.000000 0.500000
0.500000 0.500000 0.000000
-0.000000 0.500000 0.500000
1.000000 1.000000 1.000000 Ni
end
3.650000 0.000000 0.000000
0.000000 3.650000 0.000000
0.000000 0.000000 3.650000
-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
3.650000 0.000000 0.000000
0.000000 3.650000 0.000000
0.000000 0.000000 3.650000
-1.000000 -0.000000 -1.000000
0.000000 -1.000000 -1.000000
-1.000000 -1.000000 0.000000
-2.000000 -2.000000 -2.000000 Al
-2.000000 -1.500000 -1.500000 Ni
-1.500000 -2.000000 -1.500000 Ni
-1.500000 -1.500000 -1.000000 Al
-1.500000 -1.500000 -2.000000 Al
-1.500000 -1.000000 -1.500000 Ni
-1.000000 -1.500000 -1.500000 Ni
-1.000000 -1.000000 -1.000000 Ni
end
3.650000 0.000000 0.000000
0.000000 3.650000 0.000000
0.000000 0.000000 3.650000
0.000000 -0.500000 -0.500000
-0.000000 -0.500000 0.500000
-1.000000 0.000000 0.000000
-0.500000 -0.500000 0.000000 Al
-1.000000 -1.000000 0.000000 Ni
end
3.650000 0.000000 0.000000
0.000000 3.650000 0.000000
0.000000 0.000000 3.650000
-1.000000 -0.500000 0.500000
-1.000000 0.500000 -0.500000
1.000000 -0.500000 -0.500000
-1.000000 -0.500000 -0.500000 Al
-0.500000 -0.000000 -0.500000 Al
-0.500000 -0.500000 -0.000000 Al
-0.000000 -0.500000 -0.500000 Ni
end
if it helps to find the problem this is how the control.in looks like:
0 0 0 0
1 0 0 0 1
and here is the point that I’ve no clue what might be wrong.
any help is greatly appreciated.
Regards
Mohammad