Comment 5 for bug 1658896

Hi Nick,

I attach a complete calculation, containing all the coordinates, pseudopotential, and input files. I first do left and right electrodes, and then do the self-consistent transport, and lastly do the tbtrans. This is a standard molecular junction with two electrodes, and the only difference is I set "spin polarized" here. This is a sanity check, as my molecular junction is a physically unpolarized case and I know the results well.

However as I mentioned before, the tbtrans only finished the UP component correctly, and crashes before the DN component calculation. As you suggested in a previous post, I then started a new tbtrans calculation in a new directory, but this time set 'TBT.Spin 2'. In other words I parallelize over spin component in two directories. I have checked that, the UP spin results (especially AVTRANS) match very well with the DN spin results (as it should, as my junction is physically spin unpolarized), and both match well with the standalone spin-unpolarized calculation (whose tbtrans finishes correctly as usual). This sanity check suggests that my spin-polarized self-consistent transiesta calculation indeed generated the right .TSHS file with two spin components, however the tbtrans utility somehow crashes after it correctly computes UP-spin component. The workaround for me right now is to start two tbtrans calculations at the same time (one for UP spin and one for DN spin, as you suggested in a previous post), so that I can still get correct results from both spin components. But, the tbtrans should have worked for both spin in a single run...

I am using siesta-4.1-b2. And I have only tested this attached system for two spin component calculation. I appreciate any insight from you on how to fix the tbtrans crash issue.

Thanks!