Dear Prof. Breuer,

Thanks for adding answer.

Its a model for simulation.

The first value faily well agrees with 4 which is the well known atomic value in Bohr magnetons for Fe, keeping on your calculations untill metal iron you would reach 2.2 magnetons/atom, but at the level of atomic clusters your calculations seem to work nicely, keep on. Regards

Dear Adan,

Thank you very much for your answer. As I am new in cluster calculation. I need more answers and comments from the experts.

Regards

Dear Rai,

we are trying to verify your output results using WIEN 2K

Hello:

You are trying to calculate a finte size system or a bluk? How many atoms do you have? Is it a bcc like structure?  If it is a cluster values sound o.k. if it is a bulk-like magnetic moments are to large.

Regards

Faustino

Dear Prof Jamil,

Thank you very much. Let me know the result.

Dear Prof. Granja,

Its a cluster of bcc structure. there are  5 atoms are generated after performing x sgroup in wien2k.

Thank you very much for your answer.

Dear Rai,

I wrote few lines but I do not see my comment. We are still doing the run, it takes time.

i will show you the 1x1x1, 2x2x2, 3x3x3 results. But while waiting the run I would expect magnetic moment values between 2 and 3 as the coordination changes. I the past we did calculations on terrace shape configuration using recursion techniques( not ab initio) 

Dear Prof. Jamil

Thank you for taking all the trouble and all help.

Surprisingly I am scared with the total magnetic moment its very large around 104 Bohr Magnetron.

Best Regards

Dear D.P.

For a five atom Fe cluster with SIESTA I get the following, so you shoud have someting

similar.

Regards

Faustino

5

Coordinates

Fe 0.000009 0.000002 -0.291262

Fe 1.191306 1.191307 1.514172

Fe 1.191307 -1.191305 1.514172

Fe -1.191304 1.191305 1.514169

Fe -1.191305 -1.191306 1.514169

siesta: Total = -3904.578095

siesta: Total spin polarization (Qup-Qdown) = 17.998489

     UP          DOWN     Mag. Mom mu_B

1 5.839     2.189            3.650

2 5.790     2.203            3.587

3 5.790     2.203            3.587

4 5.790     2.203            3.587

5 5.790     2.203            3.587

It may that siesta over estimate a little bit but you results have to be

similar.

Dear Granja

Thank you very much for your all help.

Regards