Several questions

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi All,

I am new to atat, so I have the following questions:

  1. Does the name of an input file have to be "lat.in" or "*.in" is file?

  2. Is the MAPS program restartable?

  3. Can we fix the structure search in one concentration, i.e. by only setting -c0=[real]?

  4. Is there any other ATAT tag that can be written in an INCAR file, besides the two ones "KPPRA" and "DOSTATIC"?

  5. In my regular vasp job script, I have to use "aprun -n 256 vasp" to run vasp. Do I need to include this command in the ~.ezvasp.rc file?

Thank you for your help.

2

No: you can override the default with the -l=filename option.

Yes. Sometime it is useful to set the -g=… option to force generation of structures up to the point it was when stopped. (It’s just an efficiency concern, it’s not incorrect to omit -g=…)

You would set -c0 and -c1 to two compositions nearby the target composition. The compilation switch -DDEGE_GS may be useful.
HOWEVER, make sure you know what you are doing: very often the ground state at one composition are masked by a two-phase equilibria between two other compositions. Maps always check for that even if c0 and c1 are very close - it will occasionally generate structure outside of that range to make sure that your cluster expansion does not predict other ground states at other compositions.

have a look at

ezvasp -h

[quote]
5.In my regular vasp job script, I have to use "aprun -n 256 vasp" to run vasp. Do I need to include this command in the ~.ezvasp.rc file?

[/quote]Yes, that may be the easiest way to go. You could also list it in your .machines.rc file if your are using pollmach.