[Wannier] Post90w.x Allocation Error?

[Jonathan Yates]

Dear Stephen,

One way to trigger this error is if your calculation is trying to use more RAM than is available on your machine.

An AHC calculation will need more RAM than a simple band-structure - which could explain why one calculation ran and the other failed.

Interpolation needs matrices which are of the order of num_wann x num_wann x num_kpoints. These are not distributed - and so they will add up. You have num_wann=110 and num_kpoints=10^3, both reasonably large. Perhaps you could try a 8x8x8 grid as this should roughly half the memory requirement. If it runs monitor the job to see if it confirms the large memory hypothesis. If you need the accuracy of a 10^3 grid, then you would need to find a machine with more RAM.

btw - your second email contained most of the info I needed to suggest a fix. However, in future it would help if you said which version of Wannier90 you are running.

Jonathan

> On 27 Dec 2020, at 17:39, Stephen Zhang <lolzen at berkeley.edu> wrote:
> 
> Hi everyone, 
> 
> I'm currently trying to plot the k-space berry curvature for Co3Sn2S2 using Wannier90. When doing so, I've encountered the error below,
> 
> "Error in allocating crdist_ws in ws_translate_dist"
> 
> Looking at the source code, I'm not exactly sure what triggers this error, or how to fix it. If anyone could provide me with some hint or ideas on what might cause this error to appear, I would really appreciate it.
> 
> Thanks!
> Stephen
> -- 
> University of California, Berkeley
> Department of Letter and Sciences
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