[Wannier] memory usage increase with iteration of wannierising

Jonathan Yates jonathan.yates at materials.ox.ac.uk
Fri Jun 21 23:11:46 CEST 2013

On 21 Jun 2013, at 21:59, Haowei Peng <haoweipeng at gmail.com>

> Hello,
> I found that the memory usage increases with the iteration of wannierising. 
> I already tried the keywork "optimisation = 0", which does not help.
> If the num_iter is quite large and convergence is not good, this will lead to crash in the end.
> Can this be avoided?

There is no reason for this to happen - and indeed I spent quite a bit of time using various memory profiling tools to get the memory estimate accurate and check for any leaks (this is particularly critical when wannier90 is called in library mode).

 So I've no idea why you observe this behaviour on your machine. Perhaps you can tell us something about the machine/OS/compiler/libraries (the only thing that does come to mind is if you are using IBMs xlf90 compiler, instead of xlf95. The former is strict f90 and doesn't automatically deallocate arrays when they go out of scope)


Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
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