[SIESTA-L] Request for an Example

Dear all, Have you ever done structural relaxation under Electric Field, using Siesta 2 or 3? If so, could you share a sample file with me? I may be doing something wrong, cause my runs never give any difference in structure with or without E-field. Thanks in advance, have a good day, Kemal

Re: [SIESTA-L] question to the Siesta code developers

Ruslan It can do both. If you have a calculation with k-points it sums over them. Check local_DOS.F for details, but it's rather straightforward. Marcos On Thu, Jun 10, 2010 at 9:44 PM, Руслан Жачук wrote: > Dear Siesta code developers, > > once I posted this question, but nobody answers. > >

[SIESTA-L] Re: How to obtain a code that convert the pdos

Dear Marcos   Did you have an code that convert the pdos to a .dat file that the gnuplot can read. I can't compile the one that is in the tutorials (pdos). Thanks and my best regards.   Luiz Adolfo Em 10/06/2010 04:36, Marcos Veríssimo Alves < marcos.verissimo.al...@gmail.com > escreveu:Ind

Re: [SIESTA-L] Converting to Ef=0

This is a matter of choice. Usually people choose the Fermi level for the convenience of separating valence from conduction states, but of course you can always set some other value to the zero of energy in your system. It will only depend on the relevant quantities of your problem. Marcos On Thu

Re: [SIESTA-L] Re: How to obtain a code that convert the pdos

Luiz, If you have calculated the PDOS through the block ProjectedDensityOfStates, then all you need is the utility pdosxml. It is in the directory Util. Take a look at m_orbital_chooser.f, which has to be changed to get whatever information you need from the .PDOS file. Cheers, Marcos On Thu, J

Re: [SIESTA-L] basis set overlap matrix

Hi Peter, When I tried to compile your code using fortran compiler following error appeared: *HSX.f95:6.15: use modul_log 1 Fatal Error: Can't open module file 'modul_log.mod' for reading at (1): No such file or directory * I can't find in siesta code such a module. I also thoug

[SIESTA-L] question to the Siesta code developers

Dear Siesta code developers, once I posted this question, but nobody answers. When calculating local density of states (LDOS) does Siesta count only eigenstates at Gamma k-point or sums the states all over the Brillouin zone??? I saw this question in mailing list, but also without answer. Kind

[SIESTA-L] Pseuedo Potential Testing

Hello everyone, When creating testing files for pseudos, should ionic configurations be included? Thanks in advance! Rob

[SIESTA-L] Converting to Ef=0

Siesterer's, What exactly is the zero of the energy scale when you do a DOS/PDOS calculation? The reason is, I have metal slabs, and I've calculated their work functions (I'm not using MACROAVE, though). I want then to present DOS (or rather the surface PDOS) of these slabs, and I want to make th

Re: [SIESTA-L] cannot run in parallel.

Dear Marcos, Really thank you very much. But could you please give some explains about: "There is also an option, which is padding variables with zeroes to get them properly aligned, which improved my performance quite a bit." what you mean the 'padding variables with zeroes' ? Thank you very much

Re: [SIESTA-L] Very slow or no convergence of density matrix ?

Indeed. Nevertheless, THAT piece of information was not in your previous email... and it was the really relevant one, since a change in electronic temperature will not produce runtime errors. Golden rule for computational physics: be Zen and do one change at a time :) Marcos 2010/6/10 sonu kumar

Re: [SIESTA-L] cannot run in parallel.

Hi Shihzheng, I suppose it has worked, then :) The problem when you update a whole system is that sometimes libraries change version and therefore features inside it change as well. Ideally you should stick to a certain distribution for as long as you can and install the updates forf that specific