[Wannier] pw2wannier90.x

[Jonathan Yates]

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 
machine.

  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 
write_unk)
  Of course if you can use a debugger to find which allocation causes the 
crash, that's even better...

  Yours
   Jonathan


-- 
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