Jonathan, <br><br>Thank you for the suggestions for dealing with Gd-doped ceria. Everything seems to be working as expected now. This is what I did with my .win file:<br><br>num_wann = 464 <br>exclude_bands : 465-576<br>
translate_home_cell = T<br>write_xyz = T<br>!postproc_setup = T<br>num_dump_cycles = 20<br>num_iter = 100<br>!gamma_only = T<br>!restart = default<br>length_unit = bohr<br>conv_tol = 1E-04<br>conv_window = 2<br><br>use_bloch_phases = F<br>
Begin Projections<br> O:sp3<br> Ce:sp3<br> Gd:sp3<br> c=0.07696275,11.00533316,10.77486182:l=3,mr=1<br> c=0.07696275,11.00533316,10.77486182:l=3,mr=2<br> c=0.07696275,11.00533316,10.77486182:l=3,mr=3<br> c=0.07696275,11.00533316,10.77486182:l=3,mr=4<br>
c=0.07696275,11.00533316,10.77486182:l=3,mr=5<br>.........<br><br>Regards, <br><br clear="all">Mario Burbano<br><br>
<div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Mar 30, 2012 at 08:46, <span dir="ltr"><<a href="mailto:wannier-request@quantum-espresso.org" target="_blank">wannier-request@quantum-espresso.org</a>></span> wrote:<br>
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1. Re: Spin polarized calculations with f-electrons (Jonathan Yates)<br>
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Message: 1<br>
Date: Thu, 29 Mar 2012 22:49:57 +0000<br>
From: Jonathan Yates <<a href="mailto:jonathan.yates@materials.ox.ac.uk">jonathan.yates@materials.ox.ac.uk</a>><br>
Subject: Re: [Wannier] Spin polarized calculations with f-electrons<br>
To: Wannier90 <<a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>><br>
Message-ID: <<a href="mailto:51C42D6F-3C24-415E-9BA6-B10962C95F2E@materials.ox.ac.uk">51C42D6F-3C24-415E-9BA6-B10962C95F2E@materials.ox.ac.uk</a>><br>
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On 29 Mar 2012, at 10:09, Mario Burbano wrote:<br>
><br>
> The results I have obtained so far for yttrium-doped CeO2 and scandium-doped CeO2 have been consistent with each other using either DFT program. By this I mean that the forces and the dipole moments obtained from the DFT codes show excellent agreement between them. However, it is when I carry out simulations with elements that have f-electrons (Ce3+, Gd3+, Sm3+) that I start having some serious problems. In the case of Gd-doped ceria, when I visualize the wannier90_centres.xyz file from the Wannier90 analysis of the data, I can see that the f-electrons that should have been assigned to Gd, have instead been localized near the nucleus of the Ce atoms, in addition to the expected 8 valence electrons. I have encountered similar problems with systems that include reduced cerium (Ce3+). In this case the single f-electrons from each Ce3+ are assigned to a single Ce atom (which according to the VASP output should not be reduced). These wannier centres are conspicuous among the others given that their spreads are typically higher (>4 Bohr^2) than those of all the other WCs in the system (2.5 ? 3 Bohr^2). In addition, the up and down spin components from the wannier90 calculation are the same, which, I think, is unexpected. Finally, a comparison with the results from CPMD is not available here because CPMD does not have the DFT+U method implemented.<br>
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Mario,<br>
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I'm going to make some generic comments first, rather than think about the chemistry of your system. Although I don't think there should be particular issues in dealing with f-electron systems.<br>
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You should investigate if the WF you have found correspond a true minimum in the spread functional.<br>
<br>
A good indication is to check how real the WF are.<br>
You are starting from random phases. What happens if you use a starting guess?<br>
<br>
You are using the gamma-point. Is the vasp interface set up to take advantage of the fact that the bloch states are real at gamma? (the PWSCF interface is) If so, you can use the gamma-point routines within W90. The special gamma point routines are quicker, and have been found to be more robust ie less reliant on the start guess.<br>
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Jonathan<br>
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--<br>
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK<br>
tel: <a href="tel:%2B44%20%280%291865%20612797" value="+441865612797">+44 (0)1865 612797</a> <a href="http://users.ox.ac.uk/%7Eoums0549/" target="_blank">http://users.ox.ac.uk/~oums0549/</a><br>
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End of Wannier Digest, Vol 52, Issue 7<br>
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