Dear Kyoung,
> As the manual says, "the number or nodes should not bigger than the number > of k-points". > > It should not in the sense that you would have nodes doing nothing, because this version of tbtrans parallelizes only over k-points. > I ran in 2 nodes, and single node, either of them is not working. And > always code stops at kgrid_Monkhorst_Pack block. > This is the error message : > <<<<Error>> > Transport : ERROR : nc <=0 > ERROR STOP from Node: 0 > [0] [MPI Abort by user] Aborting Program! > Abort signaled by rank 0: MPI Abort by user Aborting program ! > Exit code -3 signaled from c45-202 > Killing remote processes...DONE > > <<End of output file>> > contour: 0.13809 0.00000 0.002969616 0.000000000 97 > contour: 0.14106 0.00000 0.002969616 0.000000000 98 > contour: 0.14403 0.00000 0.002969616 0.000000000 99 > contour: 0.14700 0.00000 0.002969616 0.000000000 100 > unit cell: > 45.3534 0.0000 0.0000 > 0.0000 13.2281 0.0000 > 0.0000 0.0000 16.1168 > unit cell: > 45.3534 0.0000 0.0000 > 0.0000 13.2281 0.0000 > 0.0000 0.0000 16.1168 > Transport : ERROR : nc = 0 !! > Transport : ERROR : nc <=0 > ERROR STOP from Node: 0 > This error is not related to the k-point sampling. Let's call NL the dimension of you left electrode system (the number of orbitals used from you left electrode calculation), NR the equivalent for the right relectrode, and NScatt the dimension of your setup for the scattering region. nc is such that, nc = NScatt - NL - NR So what you are having is that the sum of the dimensions of what is attributed to left end right electrodes is actually greater than what you have in your scattering region setup. It would require more information (like your fdf files) to try to help you further. For example, I can't see why your TranSIESTA calculation ran (considering the problem you are having with tbtrans). Best regards, Frederico.
