[SIESTA-L] Transport calculation of long molecules

2021-06-17 Por tôpico zhyphy
Dear All,        I want to calculate the transport properties of long molecules.  when I set the kpoints for 1 1 100, the program will stop at   transiesta: created H and S sparsity pattern:      nrows_g=2364 nrows=2364 sparsity=.1379 nnzs=770702, refcount: 1>When the kpoints is set to  1 1 1   or 

[SIESTA-L] A new Github action for running Siesta on Github

2021-06-17 Por tôpico Shantanu Dash
Dear SIESTA users, I've been using SIESTA for the past few months and have had this problem with computation- I use SIESTA on my laptop for running basic calculations such as bandstructure and *it takes too much time and resources*. So to solve this problem, *I've made a [Github