[SIESTA-L] talk

Hey... when am I to have the talk ? Is it 5 ? Zoya

[SIESTA-L] DM.initspin

Hi all When i use the DM.initspin option in my calculations, i get the fermi energy at 0, My questions are the following, 1. Is this the true fermi energy. 2. If it is not how do we obtain the true fermi energy. thanks for your time swaroop -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR

Re: [SIESTA-L] Intel fortran compiler & mpi1: Error with"use mpi_siesta"

Dear Rob Does the file mpi_siesta.mod actually exist in the Src folder? in case it does not, enter in the Src/MPI folder and type make. Does it give any output? Type make pi3 and try to run the program. Does it run? In case the modules cannot be built, what's the output of ifort -V? mine isI

[SIESTA-L] Ask for *.fdf test file with 'OpticalCalculation'

Dear all, I have a problem with calculation of optical spectra with Siesta. I would be very thankful for sending me any test *.fdf file with OpticalCalculation command and related advices. Regards, Bohdan begin:vcard fn:Bohdan Andriyevskyy n:Andriyevskyy;Bohdan org:tel.: +48 94 3478690;Sniadec

Re: [SIESTA-L] Intel fortran compiler & mpi1: Error with "use mpi_siesta"

Thank you Alberto, I have changed this setting but it does not improve anything. Same error still occurs. Note that the error occurs during the compilation process, whereas the MPI_INTERFACE is needed for the loading later. Apparently there's a more fundamental issue here with the intel compiler.