Re: [SIESTA-L] Severe Error

Just realized the problem, for some reason the program was not calculating my primitive cell correctly, but now I used the LatticeVectors block and it was fixed. Thanks for the help 2009/5/31 Edan Scriven > I'm guessing the problem lies in your AtomicCoordinatesAndAtomicSpecies > block. Try rem

Re: [SIESTA-L] Severe Error

I'm guessing the problem lies in your AtomicCoordinatesAndAtomicSpecies block. Try removing the last two things in each line, i.e. instead of 58.594000 47.2540000.793000 3 N 1 use 58.594000 47.2540000.793000 3 Edan. On 30/05/2009, at 7:45 AM, Eric Perim wro

Re: [SIESTA-L] Severe Error

I just changed the maximum number o CG steps and the error stopped, but now I am getting a "Segmentation Error" message as soon as it try to start the geometry optimization. I get it whether I try to use the mkl-serial or the mkl-openmp version. My input is as follows: systemnameNeutral

Re: [SIESTA-L] Severe Error

Only with a more detailed description of the whole thing. Please send the input file so we can have a better look. Cheers, Marcos Vous avez écrit / You have written / Lei ha scritto / Você escreveu... Eric Perim > Hi all, > > I am trying to carry geometry optimization simulations on Siesta, but