[SIESTA-L] converge problem in long voltage range

Hello Dr. Nick Papior I'm disturbing you because I'm having trouble with the crucial part of my work. I added my IV data for two different sizes of the same structure. The voltages I scanned and those that did not converge are shown in dat files. Even though I choose the DM.MixingWeight parameter q

[SIESTA-L] transiesta convergence test and intel-mpi version

Hello Developers, In the manual, it says that if we do not use 100 kpoints, we need to do a convergence test, but how should we do the kpoint convergence test? It takes a very long time to draw I-V graphs using each of 20 40 60 100 k points with different voltages in the periodic direction. This wo

[SIESTA-L] forrtl: severe (174): SIGSEGV, segmentation fault occurred

Hi developers Im using transiesta 4.1.5 and after the electrode calculation, for scattering part at 0 V i had the error below. If I use 1node 1cpu it seems work, but i cant finish my work like this. Could you please help forrtl: severe (174): SIGSEGV, segmentation fault occurred Image

[SIESTA-L] Current or transmission direction

Hi developers, I was using siesta 4.0 before and now I started using 4.1. Previously the transmission could only be calculated in the z direction. So we didn't need to do anything extra. In this version I placed my material along the x direction, but how can I be sure that the current is flowing in