Dear Yuly it sounds as if something has gone really wrong in the calculation, but it is very difficult to guess what without further information: please document your query (input file, relevant bits of output, including SCF convergence etc).
Best Emilio On Apr 27, 2012, at 9:28 AM, [email protected] wrote: > Dear Siesta User > > I have run the siesta. I am really surprise about the result of fermi > energy that written in the EIG file. First I got the EF -15.0772 eV and > second I got -41.5018 eV. The difference input file between the first and > the second running is the block BandLines in order to write the band > structure. Actually I got this result accidentally. Previously, I change > the block BandLines to know how this effect to the band sturucture, I am > surprise knowing that this also give the different in fermi energy. Any > other comments/ideas? > > Thanks > > Best Regards > > > Yuly Kusumawati -- Emilio Artacho CIC nanoGUNE Consolider, and Cavendish Laboratory, University of Cambridge Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain, [email protected], +34 943 574039, http://theory.nanogune.eu
