The input files for memc2 and the mcsnapshot file

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear Axel,

I fail to set up input files for the code memc2. This is one example of my control.in:

300 0.0 0.0
400 0.0 0.0 10
300 0.5 0.0 5
300 0.0 0.5 5

and my mc.in:

-er=20 -keV -gs=-1 -tp=1e-4

but the output of MC simulation seems to disobey the temperature range I set:

300 ...
240 ...
180 ...

Is there something wrong with my input files ?

Another question is how to simulate a canonical ensemble by the code memc2. I find there is not such a option ‘-cm’ as in the code emc2.

As for the snapshot file, I find that not all atoms are shown in the output file. Supposing the lattice has one sublattice mixed occupied by atom A and B, only positions of B atoms will turn up in the snapshot file.

Thank you in advance and best regards.

2

Do you really have only 2 chemical potentials?
What is your lat.in and atoms.out

The -cm option is replaced by a more general scheme. See memc2 -h the description of the input file:
conccons.in