Re: [SIESTA-L] Matrix diagonalization: an 8x speed-up of the exact DFT-calculation

Chelikowski et. al work is very nice and seems to be applicable regard less of the basis. Implementing the algorithm would probably require a significant amount of time. On 5/17/07, Adam Gali [EMAIL PROTECTED] wrote: Dear Siesta developers, is there anybody who is working on the

[SIESTA-L] Matrix diagonalization: an 8x speed-up of the exact DFT-calculation

Dear Siesta developers, is there anybody who is working on the implementation of the Chebysev-filtered subpace acceleration to diagonalize the matrices in SIESTA (Phys. Rev. E, vol. 74, 066704 (2006))? Usually, it speeds up the exact DFT-calculations by about 8x making possible to access

[SIESTA-L] More on Cholesky, libraries

Hi Vasilii, Actually, as far as I can see, it is either the fault of scalapack, or bad compilation of the latter. Right now I am running a MD simulation for a molecule using the SingleExcitation feature of siesta, and I have had the opportunity of fall victim of the Cholesky error even in

Re: [SIESTA-L] k-mesh: unexpected shift

Hi, It is not a feature, this issue has already been discussed, see the archives (12.01.2007, by Marcos Verissimo Alves): 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

Re: [SIESTA-L] Not enough memory in isolated molecule calcs

Dear Yurko, Ok, here is Marcos' reply, together with my messages. Heribert Dear Heribert, It seems Marcos reply hasn't gone to the list. I kindly ask you to repeat it here, I've faced the similar problem (and it should be actual for many users). best regards, Yurko On 17/05/07, [EMAIL

Re: [SIESTA-L] Not enough memory in isolated molecule calcs

Dear Heribert, It seems Marcos reply hasn't gone to the list. I kindly ask you to repeat it here, I've faced the similar problem (and it should be actual for many users). best regards, Yurko On 17/05/07, [EMAIL PROTECTED] [EMAIL PROTECTED] wrote: Hi Marcos, Thanks for your comments! The large

Re: [SIESTA-L] Not enough memory in isolated molecule calcs

Hi Marcos, Thanks for your comments! The large cells are needed to eliminate the influence of the electric potential of the neighboring molecules on the hyperpolarizabilities (hpols), which are very sensitive to electric fields. To determine the cell size we compute the hpols against cell size,

Re: [SIESTA-L] How to set up these parameters in SIESTA

Dear C. H. Hu, The Prefactor could be around 150 and the Inner radious could be 3/4 of the cutoff radious. Regards, Eduardo On 14/05/2007, at 9:03, Chaohao Hu wrote: Dear Siesta users, How to set up the PrefactorSoft and InnerRadsoft inputing parameters when considering the new soft