[Wannier] Setting wf_collect=.true. before running pw2wannier90.x?

[Arash Mostofi]

Dear Han

If you use multiple processors and only a single pool, then you don't 
necessarily need to use wf_collect: it should work as long as you use 
the same number of processors for the nscf and pw2wannier90 parts of the 
calculation.

When multiple pools are used, however, you do need to set 
wf_collect=true to be able to run pw2wannier90 successfully.

I should add that this isn't a fundamental limitation, it's just that no 
one has got around to coding it yet...

Best regards

Arash

-- 
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: Dr. Arash A. Mostofi           :: a.mostofi at imperial.ac.uk :
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Han Hsu wrote:
> Hello wannier90 users and developers,
> 
> Recently I started learning wannier90 by running examples. I am using PWscf
> ver 3.2.3, and I have already downloaded and compiled the latest wannier90
> and pw2wannier90.
> 
> When running example 5 (MLWF for diamond), I used 4 CPUs and 2 pools to do
> scf and nscf calculation with the input file provided in wannier90-1.1/Doc.
> Then, when I ran pw2wan, an error message "from davcio : error # 10" jumped
> out, whether I specified -npool for pw2wannier90.x or not. 
> 
> I can only run pw2wannier.x succesfully by adding a line wf_collect=.true.
> in the input file of nscf calculation. I am wondering if I always have to
> do so in any nscf calculations when multiple CPUs and pools are used. 
> 
> If this is the case, then I'll need to redo many of my finished
> calculations so that their MLWfs can be calculated.
> 
> I appreciate any response and hint. Thank you!
> 
> Han
> 
> **********************************************************
> Han Hsu, Ph.D.
> Postdoctoral Associate
> Department of Chemical Engineering & Materials Science
> University of Minnesota
> http://www.cems.umn.edu/~hsuhan
> **********************************************************
> 
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