Nicolas, There are two possible reasons for the differences.
1. If the system is an insulator, the placement by Siesta of the Fermi level is rather arbitrary: you can count on it being in the gap, but the actual location will depend on how many states you start with in the bisection algorithm used. Mprop uses a different algorithm. In this case the physics does not depend on the location, as long as it is in the gap. 2. In general, mprop will work with a certain (gaussian) smearing. Siesta would have used typically a Fermi-Dirac smearing, according to the electronic temperature specified. If you use a more or less equivalent smearing in mprop, you should get similar values for the Fermi level. Alberto On Thu, Mar 11, 2010 at 9:52 AM, Nicolas Leconte <lecontenico...@gmail.com> wrote: > Hello, > Quick question. Is there a particular reason the Fermi energy value obtained > by a regular SIESTA calculation in the *.EIG file is different in absolute > value from the one found in the .stt file after a COOP analysis with the > mprop executable in the Util directory? > Thanks in advance, > Nicolas
