Thanks Roberto,
I have problem with the Mesh cutoff convergence 1_300_Ry/RUN.out:siesta: Total = -2372.317138 2_320_Ry/RUN.out:siesta: Total = -2372.317138 3_340_Ry/RUN.out:siesta: Total = -2372.317138 4_360_Ry/RUN.out:siesta: Total = -2372.317138 5_380_Ry/RUN.out:siesta: Total = -2372.317356 6_400_Ry/RUN.out:siesta: Total = -2372.214550 7_420_Ry/RUN.out:siesta: Total = -2372.213248 8_440_Ry/RUN.out:siesta: Total = -2372.213248 9_460_Ry/RUN.out:siesta: Total = -2372.213010 10_480_Ry/RUN.out:siesta: Total = -2372.213010 11_500_Ry/RUN.out:siesta: Total = -2372.213010 12_520_Ry/RUN.out:siesta: Total = -2372.316896 13_540_Ry/RUN.out:siesta: Total = -2372.542573 14_560_Ry/RUN.out:siesta: Total = -2372.316896 15_580_Ry/RUN.out:siesta: Total = -2372.740691 16_600_Ry/RUN.out:siesta: Total = -2372.740691 Do you have any advice for me about these systems? > Hi, > > I think you are missunderstanding the distance axis of the > pseudopotential components: r=2 (a.u.) means 2 Bohr, which is > about 1 Angstrom. > > Regards, > > Roberto > > > On 06/22/2015 05:17 PM, [email protected] wrote: >> Dear users >> >>> My name is William Sosa the purpose of this email is >>> about of some problems with SIESTA, specifically i am studing the spin >>> electronic transport in 1D systems, I have a problem with the >>> pseudopotential GGA for short interatomic distances (about 2 Angstroms) >>> in >>> the Ni-Ni and Fe-Fe bonds since the pseudopotentials in the database >>> are >>> for greater distances, Are there some pseudopotential for these >>> distances? >>> >>> Also I want know if is possible fix the spin in the electrodes for >>> TranSIESTA calculations? >>> >>> Thanks you for your help. >>> >>> Regards, >> >>> >>> William Sosa. >>|---------------------------------------------------------------------| >
