Re: [SIESTA-L] calculation time vs vacuum size

Dear Oleksandr, I think that as long as you do FFT, you can't simply ignore some points just because everything is zero there. You have to consider each Fourier component, and the number of those equals the number of points. So the scaling is (at least, should be) O(NlnN) where N is the number of

[SIESTA-L] CG-relaxation

Hi everyone: I want to lean some knowledge about the relaxations in SIESTA. Can you sent me some infromations about the principle of the CG and Anneal. Could you sent me some papers about the arithmetic of the CG and Anneal. Thankyou

Re: [SIESTA-L] mpi error : help required

Dear Siaram preferabely use mpich-1 or lam mpi. We have found that using mpich-2 leads to such errors in many packages. And statically compile the siesta binary. Sharat Send free SMS to your Friends on Mobile from your Yahoo! Messenger. Download Now! http://messenger.yahoo.com/download.php

Re: [SIESTA-L] calculation time vs vacuum size

Hi Alexander Vozny, are you using a Monkhorst pack grid for the K-points?, this in principle would explain the time dependence when increasing the cell, however if you use certain K-grid cutoff I don't know which can be the reason. Merry Christmas and Happy New Year to all. Juan Oleksandr V

Re: [SIESTA-L] question about MD.TargetStress

Actually, I'm not quite sure that stress and external pressure must have different signs, I think that they must be same. You can compare the signs by running a fixed cell calculation and seeing by yourself: SIESTA outputs both the pressure and the stress. So I'd say that this is more like a bug o

Re: [SIESTA-L] question about MD.TargetStress

Dear developers and list users, I dug a little bit into the source code, and have confirmed that there is a bug in the code. The negative symbol should be removed in line 143 - 151 of cgvc.F, by replaceing tstres(1,1) = - sxx * tp tstres(2,2) = - syy * tp

[SIESTA-L] mpi error : help required

Hi siesta users We are having difficulty with mpi runs for siesta-2.0. We recently imstalled mpich2 and a new version of mpich which is giving us the following errror. siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta:1 -152683.1368 -152352.1585 -152352.1585 1.