[SIESTA-L] Severe Error

Hi all, I am trying to carry geometry optimization simulations on Siesta, but whenever I start the calculations are aborted and I get the following message: redata: Electronic Temperature = 0.0019 Ry redata: Fix the spin of the system = F forrtl: severe (64): input

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

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

[SIESTA-L] mulliken population

Dear all siesta users: I have calculated the mulliken population using siesta ,but I don't know how to analyze the population?can you help me?how to transfer about the charge of carbon atom ?the result is as follows: siesta: Mulliken populations before mixing mulliken: Atomic and Orbital