[Wannier] Setting wf_collect=.true. before runningpw2wannier90.x?

[Han Hsu]

Thank you very much, Arash.

Perhaps the setting of wf_collect can be added to the example input files in
the next release of Wannier90 if the code remains the same for this...

Han

-----Original Message-----
From: wannier-bounces at quantum-espresso.org
[mailto:wannier-bounces at quantum-espresso.org] On Behalf Of Arash Mostofi
Sent: Thursday, June 12, 2008 4:37 PM
To: wannier at quantum-espresso.org
Subject: Re: [Wannier] Setting wf_collect=.true. before
runningpw2wannier90.x?

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

-- 

Han Hsu wrote:
> 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


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