Dear Andrei Postnikov, I am really thankful to you for the valuable suggestions. 1. I have experimented by both setting the DM.InitSpin block and not. In my collinear calculations, anyhow it is not making much of a change regarding the magnetic moment values 2. I feel that eventhough the magnetic moments of 3d atoms for 2D and 1D systems are larger than the corresponding bulk, the values I am getting for Fe and Co is much higher. I have to figure out this by properly setting other input parameters. 3. As I just started learnig Siesta, I think it will take some time for me to get a feel for the numbers Siesta give. 4. I understood your point regarding the k mesh. I have to do convergence tests to find out the k grid values in periodic and non-periodic directions. I think a fine kgrid can give me more accurate magnetic moment . 5. I do have Xcrysden installed. Visualization using the Sies2xsf tool correctly gave the bcc(110) nanowire structure
With best regards, Asa > -- Assa Aravindh.S Research Scholar Theory and Computational Studies Section, Material Science Division, IGCAR, India
