Re: [SIESTA-L] Methfessel-Paxton smearing

Hi Oleksandr, The answer is to use as little smearing as you can get away with. Only if you are having trouble converging to a ground state because of oscillations in the total energy due to the varying of the occupancy of the lowest unocc. orbitals from the iteration (but also check the density

[SIESTA-L] dummy atom in Z-matrix

Dear All: Can anyone tell me how to use dummy atoms in designing Z-matrix for Siesta? Where can I find a reference? Thanks. Chuanyun 8:00? 8:25? 8:40? Find a flick in no time with the Yahoo! Search

[SIESTA-L] DOS SWCNT

Hi people, I am performing some preliminary calculations with SWCNT and would like to check some settings... . The most important parameters selected are: 1- for metallic tubes at least 3 unit cells are needed to obtain a metallic DOS 2- %block kgrid_Monkhorst_Pack 1 0

Re: [SIESTA-L] Monkhorst-pack grid in siesta 2.0.1

Hi Nichols, I have just received a reply from Alberto Garcia on the subject. It is indeed a bug, and I will be testing the fix. As soon as I have it tested (by the end of the day I might have done it), I'll let him know and probably the fix will be released (if it has not been released already on

Re: [SIESTA-L] Monkhorst-pack grid in siesta 2.0.1

Macros, I am assuming you used kgrid_Monkhorst_Pack instead of kgrid_cutoff? I would say that behavior is in fact odd. On 1/12/07, Marcos Verissimo Alves [EMAIL PROTECTED] wrote: Hi all, I am performing a variable-cell calculation for graphite using siesta 2.0.1. I have input a 30x30x6