Why emc2 does not work?

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear Prof. Axel van de Walle and everyone:

Thank you for your ATAT program. It is really useful in study the phase behavior. I have a question about emc2. In your manual, it is said that we can specify -dx instead of -eq and -n to start Monte Carlo simulation. However, I find the program is not running without specifying number of equilibrium passed (e.g. -eq and -n). But why is that? How do we know the number of equilibrium in each calculation of Monte Carlo simulation?

Thanks for your help!

2

If you specify a value of -dx that is too small, it will take forever to converge and will look like it’s "not working". Try -dx=0.01 as a starting point.

3

Oh! Thank you so much!

4

Worked for me too. Thanks :slight_smile: