[Wannier] pw2wannier90.x

Jonathan Yates jryates at lbl.gov
Wed Aug 30 08:51:46 CEST 2006

On Tue, 29 Aug 2006, Tadashi Ogitsu wrote:

> I have a memory space question on pw2wannier90.x. Shall I ask to pwscf forum? 
> or this list is ok? Let me know. Thanks.

  I think it is fine here.

> #pw2wannier90.x seems to consume a larger memory space. This time, I see 
> clear message from system saying I have exhausted the memory space...

  pw2wannier90 needs to store two wavefunction copies (on the sphere of 
g-vectors). One at k, the other at k+b.
  If you are using ultrasoft pseudopotentials then you will also need to 
store the beta (non-local pseudopotential) projectors.

  I believe these arrays should account for most of the memory with a large 
system. You should thus be able to estimate the memory requirement for 
your system.

  pw2wannier90 can be run in parallel (distributing G and R vectors; not 
k-points) which will reduce the memory per node for a distributed memory 

  If you find the actual memory usage is significantly larger than expected; 
then you should give us some more details.
  Serial or parallel
  NCP or USP
  In which phase of the calculation does the crash occur (mmn, amn or 
  Of course if you can use a debugger to find which allocation causes the 
crash, that's even better...


Dr Jonathan Yates:  email: jryates at lbl.gov   phone: 510-642-7302
Material Science Division, Lawrence Berkeley National Laboratory  and
Department of Physics, University of California,
366 Le Conte Hall #7300, Berkeley, CA 94720-7300, USA

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