Dear Prof. Eyvaz and Prasenjit, Thank you for your reply.
############################################################### >As you have an oxide it is not so surprising. As an example I remember B1 NiO >or FeO,You should apply, at least, LDA+U to get more correct bands (see >/examples/example25). Yamboo or GW+Wannier might be another tools to fix the >problem. I also want to do phonons calculations....can i use LDA+U or Yamboo or GW+Wannier for this also.? or any other option? Also from physics point of view if i have an odd no. of electrons in primitive cell, then my system should be metallic, but actually it insulator...why is it so? . ########################################################### >If your system has odd no. of electrons, you should do a spin >polarized calculation with some smearing. will try whether can i get insulating nature? ############################################################ with kind regards, -- Sonu Kumar Phd Student Physics Department Indian Institute of Technology Delhi-110016, India web:-http://www.iitd.ac.in/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101101/2b3262fd/attachment.htm
