Diagnose a problem

Alloy Theoretic Automated Toolkit (ATAT)
1

Below is the lat.in file for the system I am working on. When I run the cluster expansion, even after 100hrs, it created only 0 1 2 3 4 5 folders with DFT calculation. And there are no predstr.out, str.out, or any other output files created. The computer is kind of stuck at ‘Finding best structure…’

How can I diagnose what the problem is? Is there any probe that I can use to figure out where the problem lies… few things that I can check.

Thanks…
Biswas.

7.50400 7.50400 7.59400 90 90 120
1 0 0
0 1 0
0 0 1
0.462000 0.538000 0.250000 Al
0.462000 0.924000 0.250000 Al
0.076000 0.538000 0.250000 Al
0.538000 0.462000 0.750000 Al
0.538000 0.076000 0.750000 Al
0.924000 0.462000 0.750000 Al
0.200000 0.800000 0.061500 Al
0.200000 0.400000 0.061500 Al
0.600000 0.800000 0.061500 Al
0.800000 0.200000 0.938500 Al
0.800000 0.600000 0.938500 Al
0.400000 0.200000 0.938500 Al
0.800000 0.200000 0.561500 Al
0.800000 0.600000 0.561500 Al
0.400000 0.200000 0.561500 Al
0.200000 0.800000 0.438500 Al
0.200000 0.400000 0.438500 Al
0.600000 0.800000 0.438500 Al
0.120900 0.879100 0.750000 Fe
0.120900 0.241800 0.750000 Fe
0.758200 0.879100 0.750000 Fe
0.879100 0.120900 0.250000 Fe
0.879100 0.758200 0.250000 Fe
0.241800 0.120900 0.250000 Fe
0.333300 0.666600 0.750000 Fe,Vac
0.666700 0.333400 0.250000 Fe,Vac
0.000000 0.000000 0.500000 Si,Al
0.000000 0.000000 0.000000 Si,Al

2

This is a rather large cell, so it is normal that the ab initio runs would take a while.
Note that your cell can probably be reduced by a factor 2
Try

cellcvrt -s < lat.in

To find t the smaller cell, if it exists.
That could help a bit.

3

I tried the command myself with your input and saw no problem.
BTW, it turns out that there is no smaller cell than the one you are using, no need to try again.

I should point out that your structures will be quite big: 28 atoms at least and then multiple of that very soon after the code has started. It is also a low-symmetry stucture. This is a difficult case!

You could try to limit the cell size with the option -mv=56 of maps or mmaps .

4

cellcvrt -s < lat.in

When I use the cellcvrt command…no new structure is created. It looked like the computer just froze.