<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Let me add to Fabien's statement:</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><span style="color:rgb(34,34,34)">"There may be two reasons:</span><br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">1) You started the calculation with an electron density that is not AFM.</span><br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">2) The Fe atoms (5 and 14) are inequivalent also crystallographically.</span> "<br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">3) The Lu 4f electrons are not well below the Fermi energy.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">4) You have chosen the wrong AFM ordering. Assuming that you started with the Pbnm perovskite there are many ways to have the AFM ordering. If you pick the wrong one then the results will be wrong -- you need to search over the subgroups.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Mar 4, 2020 at 9:49 AM Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Ok but what are the values of :GAP in case.scf? More precisely, what are the last two values (i.e., spin up and spin down for the last SCF iteration) of<br>
:GAP (this spin):<br>
in case.scf.<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Ali Baghizhadeh <<a href="mailto:ali.baghizhadeh@ua.pt" target="_blank">ali.baghizhadeh@ua.pt</a>><br>
Sent: Wednesday, March 4, 2020 4:41 PM<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] LDA+U, spin up and down<br>
<br>
Dear Fabian<br>
The magnetic moment for Fe5 is 4.02712 and for Fe14 is -4.01690 and gap is 1.523 eV, very close to experimental value.<br>
Regards<br>
Ali<br>
<br>
-----Original Message-----<br>
From: Wien [mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>] On Behalf Of Tran, Fabien<br>
Sent: Wednesday, 4 March 2020 16:35<br>
To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
Subject: Re: [Wien] LDA+U, spin up and down<br>
<br>
What are the magnetic moments on the atoms (grep for :MMI in case.scf)? Do atoms 5 and 14 have moments with opposite sign?<br>
What is the value of the band gap of spin up (grep for :GAP in case.scf)?<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Ali Baghizhadeh <<a href="mailto:ali.baghizhadeh@ua.pt" target="_blank">ali.baghizhadeh@ua.pt</a>><br>
Sent: Wednesday, March 4, 2020 4:30 PM<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] LDA+U, spin up and down<br>
<br>
Dear Fabian<br>
Thank you Fabian. I did not use AFM option, instead I used spin polarized option. For this, I did assig the spin up and down in instgen_lapw and following steps as you mentioned. Before conducting force minimization, the Fe1 and Fe2 are crystallographically equivalent. But after force minimization, there is slight change in some coordinates of both Fe, no longer are equivalent. I did not consider it as negative point, but apparently it is affecting my calculation.<br>
Thank you again.<br>
Ali<br>
<br>
-----Original Message-----<br>
From: Wien [mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>] On Behalf Of Tran, Fabien<br>
Sent: Wednesday, 4 March 2020 16:06<br>
To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
Subject: Re: [Wien] LDA+U, spin up and down<br>
<br>
Hi,<br>
>From your previous emails, I understood that you want to do a AFM calculations on LuFeO3.<br>
If the gaps of both spins are not the same, then it means that the resulting magnetic phase is not AFM, but something else (ferromagnetic or ferrimagnetic). There may be two reasons:<br>
1) You started the calculation with an electron density that is not AFM.<br>
2) The Fe atoms (5 and 14) are inequivalent also crystallographically.<br>
<br>
To produce a starting AFM electron density execute:<br>
instgen_lapw (and select u,d or n appropriately) x lstart x dstart x dstart -up x dstart -dn<br>
<br>
FT<br>
<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Ali Baghizhadeh <<a href="mailto:ali.baghizhadeh@ua.pt" target="_blank">ali.baghizhadeh@ua.pt</a>><br>
Sent: Wednesday, March 4, 2020 3:50 PM<br>
To: A Mailing list for WIEN2k users<br>
Subject: [Wien] LDA+U, spin up and down<br>
<br>
<br>
Dear WIEN2k users<br>
I am running spin polarized calculation on LuFeO3 structure, with Fe ions having spin up and down in unit cell. I did volume optimization/force minimization, and then I used LDA+U to open the bandgap. It does work fine for spin up when I plot the density of states, but for spin down, it is conductive. I cannot explain this behavior, and I do not know how to look for the root/s of the problem. Please any comment will be highly appreciated.<br>
<br>
Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)<br>
1 2 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing<br>
5 1 2 iatom nlorb, lorb<br>
14 1 2 iatom nlorb, lorb<br>
1 nsic 0..AMF, 1..SIC, 2..HFM<br>
0.367 0.073 U J (Ry) Note: you can also use U_eff = U-J and J=0<br>
0.367 0.073 U J<br>
<br>
Sincerely<br>
Ali<br>
<br>
<br>
<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>