Dear WIEN2K users, I am doing some electronic structure calculations on graphene sheet using WIEN2K. I am wondering if anybody can help me about my problem. The problem is as follow:
My calculation shows that the total charge of carbon atom in muffin-tin sphere is about 4 electrons. It means that about 2 electron of Carbon atom is distributed in interstitial region. Is it correct for graphene? I checked it for Diamond. The result was same!!! If it is not correct How can i decrease the interstitial charges in my system. Is it possible? I should mention that, for test calculation, i did SCF run for Iron Fe. CTO : TOTAL INTERSTITIAL CHARGE= 1.0301020 TOTAL CHARGE IN SPHERE 1 = 24.9698980 As you see the total charge in muffin-tin sphere is about 25 electrons. Thank you very much for your help. Best regards,
