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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140528/133729e3/attachment.html