Hi,

You need to tell us which model you want to simulate. Certainly ALPS can help you write a MC code for your problem, but I don't think that a MC code for your specific problem exists.

Matthias

On 23 Nov 2011, at 12:09, Suddhasattwa Ghosh wrote:

Dear Sir,

We would like to address the following problems using the ALPS package.

May I kindly request if you could inform us if these problems could be done using this package?

Problem 1

I consider a bcc phase with 3.64 A as lattice parameter. We assume A, B or C (could be Ni,Ti and Nb) can either occupy (0,0,0) position.

I also assume X(A)=0.40 X(B)=0.40 X(C)=0.20 as composition variables

Now, I consider a 40 atom cell which can mimic the most random alloy with this composition.

Can I use your code to get the most random alloy for A, B and C. That is to say, getting the structure of this alloy with a 40 atom cell satisfying the

compositions using MC simulations at T=298.15 K

Can we add any number of elements if we are to construct a disordered alloy of say, 5 elements? Can it be done?

Problem 2

I consider a rhombohedral phase with 15-16 A approx. as lattice parameters. I have five different inequivalent positions which can either be occupied by A or B (say Ni and Fe)

I assume composition variables as X(A)=0.60 X(B)=0.40

Can in this case a 40 atom cell be used to generate the most random structure using MC simulations at T=298.15 K

Could you please suggest on these issues Sir and inform if ALPS could be used for these cases.

With regards

Suddhasattwa Ghosh