[SIESTA-L] pseudo-hydrogens !!

Dear SIESTA users, I join my voice to Jan !!, And hope to get an answer to his question !!! I posted it many times to the list by unfortunately no answer I got !!! Cheers !! Imad - Découvrez le nouveau Yahoo! Mail : 250 Mo d'espace de stockage pour vos mails

[SIESTA-L] Pseudo Atoms

Dear SIESTA users, this question has come up earlier, but no reply was posted to the list. I would very much like to use SIESTA for calculations on GaN surfaces. I understand that to properly terminate my GaN layer, I need pseudo hydrogen atoms with non-integer core charge and electron count. I

Re: [SIESTA-L] calculation for Pd

Hello, I have solved the two problems. This is not a bug but is due to the choice of the basis set for Pd. Pd is quite special: it has no s and p electrons but only d electrons. As a result, we cannot use the standard SZP or DZP basis set. You have to specify manually a basis set for it, including

Re: [SIESTA-L] SIESTA

On Tue, 5 Apr 2005, navaratnarajah kuganathan wrote: | I am Navaratnarajah Kuganathan am a DPhil Student working on Nanotubes | and Compounds using SIESTA in Oxford.I am now doing calculation on bulk | HgI2.I have used Fractional Coordinates according to the previous calculation | by researchers.I

[SIESTA-L] SIESTA

Dear Prof I am Navaratnarajah Kuganathan am a DPhil Student working on Nanotubes and Compounds using SIESTA in Oxford.I am now doing calculation on bulk HgI2.I have used Fractional Coordinates according to the previous calculation by researchers.I observed Density Matrix Converged to Zero fo

[SIESTA-L] Intel Compiler 8 + MKL 7 & 7.2

Hi, I have experienced some problems compiling siesta with intel fortran compiler 8 ('ifort') and the mkl libraries 7.0 and 7.2. Essentially, it seems that now mkl have a function calle izamax, which also exists in linpack.F, so I had to change the name of the funcion in linpack.F to izamax2 and i

[SIESTA-L] Alloys

Dear All, I am looking for an example fdf. file for AB type binary alloys. Many thanks in advence for sharing your experiences. Engin DELÝGÖZ Gazi Universty Department of Physics Ankara/TURKEY

Re: [SIESTA-L] Overlap matrix

On Mon, 4 Apr 2005, wrote: | What about overlap matrix (2-center integrals of local orbitals | centered on different atoms)? What about it? What is your problem, exactly? | Does anyone know how do they correspond | to coefficients of wavefunction that SIESTA outputs? I'd guess, via Kohn-Sham e