ABINIT Discussion Forums

Dear all,

I'm currently doing the tutorial on the generation of PAW datasets using atompaw. First, an ID is required to access the atompaw user manual. I searched for a way to create an account on the abinit website but I didn't find it. Maybe the link should be modified to point towards another URL?

Then, it seems that the 3.0.1 version of the atompaw code does not behave (at all) like the one in the tutorial. For instance, it does create only two files: an NC file and another file with the name of the element studied, in which one can find some information, but nothing compared to what the tutorial claims. I downloaded atompaw 3.0.1 from launchpad.net. Do I need to get another version of atompaw to be able to do the tutorial?

Thank you all for your help

Boris

Hello Boris,

I was quite puzzled by the login screen too. The page will be corrected soon but there is no need to look for a download link of the manual ... you have it already: it is (somewhat) hidden in your own Abinit installation tree - look in abinit-6.6.1/share/doc/abinit/tutorial/lesson_paw2/

For the second part, there is something that I don't understand. Atompaw should behave like in the tutorial. When I launch Atompaw - the one prepared with abinit-6.6.1 - with the first doc/tutorial/lesson_paw2/Ni.atompaw.input1 as input, it outputs NC, Ni, Ni.GGA-PBE-paw.abinit, Ni.GGA-PBE.xml, Ni.atomicdata, Ni.atompaw.input1, compare.abinit, density, dummy, fthatpot.0, fthatpot.1, fthatpot.2, fthatpot.3, fthatpot.4, ftkin.1, ftkin.3, ftkin.4, ftkin.5, ftkin.6, ftvloc, logderiv.0, logderiv.1, logderiv.2, logderiv.3, potential, test.log, tprod.1, tprod.3, tprod.5, vloc, wfn1, wfn10, wfn2, wfn3, wfn4, wfn5, wfn6, wfn7, wfn8, wfn9 files i.e. about 6 MB of data as expected. If you only get 2 files then there is probably something wrong with your binary.

No need to download from launchpad; latest release is available from http://archives.abinit.org/plugins/atompaw-3.0.1.tar.gz and it is the one that is downloaded and compiled with the current production abinit-6.6.1 - look in your tarballs directory or to check

Kind regards,

Alain

Dear Alain,

Thank you for your answer. Following what you said, I ran some test and I found out that my input file is probably wrong. When I run my compiled version of atompaw on the input file from the tutorial, it does create a bunch of files like written in the tutorial. But with my input file, only two files are created. So there's probably a mistake in it. I'll try to figure it out on my own before posting again ^^

Thank you again.

Hi again,

It was actually just a convergence problem. Atompaw just stopped because it couldn't reach any convergence when calculating projectors with Blochl's scheme. Unfortunately, the ending message was not very explicit!

I tried with the Vanderbilt's scheme and it went fine.

Thanks again for your help

Boris