Re: [SIESTA-L] Bandstructure calculations with changing unit cell size

Dear Nick, Thank you for your answer. I appreciate the help. Regards, Ritwik Vatsyayan On Mon, Jul 31, 2017 at 3:02 PM, Nick Papior wrote: > Dear Ritwik, > > 1. If you increase the cell-size you are effectively shrinking the > Brillouin zone. The

[SIESTA-L] Pseudopotential & block PAO.Basis of Te (GGA)

Dear Siesta users, I would thank you if someone could provide me a GGA pseudopotential (.psf) and the block PAO.Basis of Te (Tellurium) . Thank you in advance! -- Koussai LAZAAR LOMA - Bordeaux

[SIESTA-L] orbital current calculation

Dear siesta users, I am using siesta4.1 (with Netcdf support) to calculate the i-v characteristic of my nanoribbon system. When I add the following lines to my fdf file to calculate the bond-current the reported current at the end of tbtran output decreases from 0.2*10^-4 to 0.9*10-5 !!! >

Re: [SIESTA-L] Transiesat error + The integer value of the kT offset for the Gauss-Fermi integral is not valid

It means that your electrode semi-infinite directions are not parallel, and hence transiesta cannot use a ramp correction for the Hartree potential. When this is the case transiesta uses the "box solution". I would always suggest that you check your Hartree potential carefully for unphysical