[Pw_forum] pw2wannier.x error

[Giovanni Pizzi]

Dear Rajdeep,
at a quick glance everything seems ok, if you want a quantitative 
comparison you can also check the sample output files that we 
distributed with the paper: http://dx.doi.org/10.1016/j.cpc.2014.05.004 
(follow 'program summary URL', then 'download').

If you have further questions specific on Wannier90, I suggest you to 
write on the Wannier mailing list rather than here (see instructions 
here: http://www.wannier.org/forum.html )

Best,

Giovanni


On 05/27/2014 12:06 PM, Rajdeep Banerjee wrote:
> Dear Giovanni Pizzi,
>                              Thank you very much for your generous 
> help. I think wannier90-2.0.0 is compatible with espresso-5.0.3. Can 
> you please check the attached input and output files 
> (Si_boltzmann.tar.gz ) to see if there's any discrepancy (as I'm just 
> a beginner in wannier )Here's a step by step list of the things I did:
> 1. downloaded "espresso+PHonon-5.0.3.tar.gz"
> 2. unpacked:  tar -zxvf espresso+PHonon-5.0.3.tar.gz
> 3. cd espresso-5.0.3
> 4. ./configure --enable-parallel
> 5. make pw
> 6. make pp
>
> I downloaded wannier90-2.0.0:
> 1. cp ./config/make.sys.gfort ./make.sys
> 2. make
>
> Then I ran the files in ./examples/example16/
>
> >> path/espresso-5.0.3/bin/pw.x < Si.scf > Si.scf.out
> >> path/espresso-5.0.3/bin/pw.x < Si.nscf > Si.nscf.out
> >> pathforwannier2.0.0/wannier90.x -pp Si
> >> path/espresso-5.0.3/bin/pw2wannier90.x < Si.pw2wan > Si.pw2wan.out
> >> pathforwannier2.0.0/wannier90.x Si
> >> pathforwannier2.0.0/postw90.x Si
>
> All these were run in serial and parallel (except of course 
> wannier90.x) without error.
>
> Thanks a lot.
>
> Rajdeep Banerjee
> JNCASR
> Bangalore, India
>
>
>
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-- 
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124

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