Dear Wien2k Users, My material is indirect band gap at (K-Gamma). The band gap value with GGA is 0.701 eV from Analysis. The problem is that In TOTAL DENSITY OF STATES (TDOS), Only very small states are crossing Fermi level. States are litlle shifted towards higher energy. What does crossing of Fermi level meant here ? Someone suggested me that I should do Gaussian Broadning? to correct Density of States. I heard about this first time, so I need help to perform this correction . Kindly direct me to some steps to resolve this.
Best wishes Masood -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120916/2768af24/attachment.htm>
