Re: [SIESTA-L] Calculation of Si bulk properties

Sophie, My calculation for 64-atoms: Why do you have to go to 64 atoms to get this kind of quantities? The unit cell should suffice. Nevertheless: 1) Lattice Constant: I changed the lattice parameter and find the energy and plotting that I find 5.45 Ang, instead of 5.40 as reported in the

Re: [SIESTA-L] Calculation of Si bulk properties

Thanks a lot for outstanding support and help from the group. On Sun, Mar 30, 2008 at 10:22 PM, Sophia Nishad [EMAIL PROTECTED] wrote: Hi, I am a new user of SIESTA. I have been trying to reproduce the results for Si as mention in Soler et. al 2002 paper, before I go for my actual

Re: [SIESTA-L] Calculation of Si bulk properties

Hi Sophia, I am by no means an expert, but I would try increasing the Mesh Cutoff. I usually use 300 Ry, but your system is quite large. Try 150 Ry and see what happens. Cheers, Marty On Tue, Apr 1, 2008 at 9:19 AM, Sophia Nishad [EMAIL PROTECTED] wrote: Thanks a lot for outstanding

[SIESTA-L] Calculation of Si bulk properties

Hi, I am a new user of SIESTA. I have been trying to reproduce the results for Si as mention in Soler et. al 2002 paper, before I go for my actual calculations. I have used the DZP Basis mentioned at http://www.uam.es/departamentos/ciencias/fismateriac/siesta/ Pseudopotential at