Re: [SIESTA-L] Atomic force

It is actually MgB2. The lattice is almost P6/mmm but not quite a!=c, and, I guess, this additional degree of freedom requires an additional position relaxation to obtain zero force. Andrey _ From: Nichols A. Romero [mailto:[EMAIL PROTECTED] Sent: Wednesday, February 21, 2007 11:4

Re: [SIESTA-L] radial and angular parts of basis functions

Hi Siesta users, I am trying to use Siesta outputs for an advanced GW-BSE code to calculate the optical response of a material; the basis in which that code works is planewave. Although a simple basis conversion algorithm is given in literature, I still need to know how to access Siesta's bas

Re: [SIESTA-L] Fermi level in Siesta

Many thanks, Oleksandr, I am now convinced that my band diagram and my optical property calculations are correct for the ground state, the knowledge of how the Fermi level is calculated in Siesta will help me to estimate the optical scissor operator delta E... Andrey -Original Message- F