*Hi wien2k users * *I have been working on a full Heusler alloy Ru2TiSi. Number of valence electrons are 24 and magnetic moment is zero. So, I performed a calculation without spin polarization. I observed that there was a very small DoS (0.33 /Ry)crossing at fermi level,they were due to d electron levels of transition metals. *
*Then, I performed spin polarization calculation. This time dos in spin up(0.16 /Ry) plus dos in spin down (0.17 /Ry) was equal to Dos of no spin polarized calculation. However, magnetic moment was equal to 0.00001 per unit cell.* *I then applied U for both TM, the result was MM=0.0000. Spin up and spin down looks similar with energy gap of 0.17eV.* *Now, I wish to try GGA+U. My question though: "Is it possible to do GGA+U in no spin polarization or could I consider that that the above material in GGA+U is a semi conductor?" * *Can some one help me clarify this?* *Regards* -- Thanks and regards Krishnaveni Parthasarathy 8939675012
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