<div dir="ltr">Dear Prof. Marks and Prof. Blaha,<div><br></div><div>Thank you, your responses are helpful and informative. I will try to explore the effects of these functionals and focus on the U on f case.</div><div><br></div><div>Yours sincerely,</div><div><br></div><div>Hung-Yu</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Oct 14, 2016 at 11:14 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I can confirm that 2 l-values per atom do not work with lapwso, but should work with lapw1.<br>
<br>
However, I do not have a fix for this and in fact I do not really plan to introduce one, since I do not believe in putting U on two different l values for the same atom is good physics.<br>
<br>
For instance in your Gd example, the Gd-d states are too delocalized to be treated with LDA+U. If you feel that GGA does not describe them well, use mBJ+U.<br>
<br>
I will, however, introduce a stop in lapwso so that the program does not run (and neglects the first U value without telling you).<br>
<br>
Peter Blaha<span class=""><br>
<br>
On 10/13/2016 10:47 PM, Laurence Marks wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
I am 99.9% certain that 2 U's for a given atom (orbital potentials) is<br>
not supported in the version of lapwso that is available on the web.<br>
Peter and/or Fabien may be able to provide you with a patched version<br>
which will support 2 U's for a given atom.<br>
<br>
On Thu, Oct 13, 2016 at 2:10 PM, Hung Yu Yang <<a href="mailto:yanghw@bc.edu" target="_blank">yanghw@bc.edu</a><br></span><span class="">
<mailto:<a href="mailto:yanghw@bc.edu" target="_blank">yanghw@bc.edu</a>>> wrote:<br>
<br>
Dear wien2k users,<br>
<br>
I am using wien2k 14.2 version to try to reproduce the GdSb<br></span>
calculation in the following paper (see FIG.5 and FIG.6)<http:///>:<br>
<br>
<a href="http://journals.aps.org.proxy.bc.edu/prb/abstract/10.1103/PhysRevB.74.085108" rel="noreferrer" target="_blank">http://journals.aps.org.proxy.<wbr>bc.edu/prb/abstract/10.1103/Ph<wbr>ysRevB.74.085108</a><br>
<<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__journals.aps.org.proxy.bc.edu_prb_abstract_10.1103_PhysRevB.74.085108&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Nln20MpCvs7TX6ZV_aaIcXr2drLPkFkUzlTTgYTq4M0&s=4dVfA821tmovnlSAKbvlMCWY_C6F_s3PuvHHPwNFuGM&e=" rel="noreferrer" target="_blank">https://urldefense.proofpoint<wbr>.com/v2/url?u=http-3A__<wbr>journals.aps.org.proxy.bc.edu_<wbr>prb_abstract_10.1103_PhysRevB.<wbr>74.085108&d=CwMFaQ&c=yHlS04HhB<wbr>raes5BQ9ueu5zKhE7rtNXt_<wbr>d012z2PA6ws&r=U_T4PL6jwANfAy4r<wbr>nxTj8IUxm818jnvqKFdqWLwmqg0&m=<wbr>Nln20MpCvs7TX6ZV_aaIcXr2drLPkF<wbr>kUzlTTgYTq4M0&s=4dVfA821tmovnl<wbr>SAKbvlMCWY_C6F_s3PuvHHPwNFuGM&<wbr>e=</a>><span class=""><br>
<br>
I first did the calculation without SOC (LDA+spin-polarized+U), with<br>
the following .indm file:<br>
<br>
------------------ top of file: case.indm --------------------<br>
-12. Emin cutoff energy<br>
1 number of atoms for which density matrix is calculated<br>
1 2 2 3 index of 1st atom, number of L’s, L1<br>
0 0 r-index, (l,s)-index<br>
------------------- bottom of file ------------------------<br>
<br>
Similar changes were done in .inorb file. The result is satisfactory<br>
in this case, as can be seen in the following link:<br>
<br>
<a href="https://www.dropbox.com/s/fnqxvpgu3a8e3zg/GdSb_BS_woSOC_sp_d_f_dandf.pdf?dl=0" rel="noreferrer" target="_blank">https://www.dropbox.com/s/fnqx<wbr>vpgu3a8e3zg/GdSb_BS_woSOC_sp_<wbr>d_f_dandf.pdf?dl=0</a><br></span>
<<a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.dropbox.com_s_fnqxvpgu3a8e3zg_GdSb-5FBS-5FwoSOC-5Fsp-5Fd-5Ff-5Fdandf.pdf-3Fdl-3D0&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Nln20MpCvs7TX6ZV_aaIcXr2drLPkFkUzlTTgYTq4M0&s=aEG4gTWkcOlecEaqj8m2d-U4M4Sikije_CcVaIc3cDo&e=" rel="noreferrer" target="_blank">https://urldefense.proofpoint<wbr>.com/v2/url?u=https-3A__www.<wbr>dropbox.com_s_fnqxvpgu3a8e3zg_<wbr>GdSb-5FBS-5FwoSOC-5Fsp-5Fd-<wbr>5Ff-5Fdandf.pdf-3Fdl-3D0&d=<wbr>CwMFaQ&c=yHlS04HhBraes5BQ9ueu5<wbr>zKhE7rtNXt_d012z2PA6ws&r=U_T4P<wbr>L6jwANfAy4rnxTj8IUxm818jnvqKFd<wbr>qWLwmqg0&m=Nln20MpCvs7TX6ZV_aa<wbr>IcXr2drLPkFkUzlTTgYTq4M0&s=aEG<wbr>4gTWkcOlecEaqj8m2d-U4M4Sikije_<wbr>CcVaIc3cDo&e=</a>><span class=""><br>
<br>
In the two panels at the bottom, the gap around EF was open (from U<br>
on d) and the f band was pushed down, which means the effects of U<br>
on both d and f orbitals are well-considered.<br>
<br>
Then I tried to do the calculation with SOC<br>
(LDA+spin-polarized+U+SOC), and the result can be seen in the<br>
following link:<br>
<br>
<a href="https://www.dropbox.com/s/6cfbwu7yxcqxgsm/GdSb_SOC_bs.pdf?dl=0" rel="noreferrer" target="_blank">https://www.dropbox.com/s/6cfb<wbr>wu7yxcqxgsm/GdSb_SOC_bs.pdf?<wbr>dl=0</a><br></span>
<<a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.dropbox.com_s_6cfbwu7yxcqxgsm_GdSb-5FSOC-5Fbs.pdf-3Fdl-3D0&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Nln20MpCvs7TX6ZV_aaIcXr2drLPkFkUzlTTgYTq4M0&s=k0tbwdjsUXEcsAwIOkbyBW92gdasKZqrZUWf0hfSe68&e=" rel="noreferrer" target="_blank">https://urldefense.proofpoint<wbr>.com/v2/url?u=https-3A__www.<wbr>dropbox.com_s_6cfbwu7yxcqxgsm_<wbr>GdSb-5FSOC-5Fbs.pdf-3Fdl-3D0&<wbr>d=CwMFaQ&c=yHlS04HhBraes5BQ9ue<wbr>u5zKhE7rtNXt_d012z2PA6ws&r=U_T<wbr>4PL6jwANfAy4rnxTj8IUxm818jnvqK<wbr>FdqWLwmqg0&m=Nln20MpCvs7TX6ZV_<wbr>aaIcXr2drLPkFkUzlTTgYTq4M0&s=k<wbr>0tbwdjsUXEcsAwIOkbyBW92gdasKZq<wbr>rZUWf0hfSe68&e=</a>><div><div class="h5"><br>
<br>
At the bottom right panel, although I tried to use the similar<br>
setting to put U on both d and f, the effect of U only showed up on<br>
d orbital (f orbital is not pushed down.) When I checked the<br>
.outputorbup file, it shows<br>
<br>
<br>
<br>
Calculation of orbital potential for spin block: up<br>
Type of potential: LDA+U<br>
Vorb applied to atom 1 orbit. numbers 2 3<br>
Fully Localized Limit method<br>
Atom 1 L= 2 U= 0.250 J= 0.000 Ry<br>
Atom 1 L= 3 U= 0.600 J= 0.000 Ry<br>
end of OP input<br>
STRUCT file read<br>
VSP read<br>
Atom 1 L= 2 spin of potential; Lx, Ly, Lz= 0.000000 0.000000<br>
-0.025894<br>
Atom 1 L= 3 spin of potential; Lx, Ly, Lz= 0.000000 0.000000<br>
0.003863<br>
atom 1 L= 2 projection of L on M= -0.012830<br>
atom 1 L= 3 projection of L on M= 0.158098<br>
natom 1<br>
No old potential found<br>
Slater integrals F0, F2, F4 0.250 0.000 0.000 Ry<br>
Ecorr 0.00011 Mult 1 Eldau 0.01465 Edc -0.03123 Tr(rho.V)<br>
0.03016<br>
:EORB: 0.00011466<br>
<br>
Atom 1 spin up potential real part (Ry)<br>
:VORBr 1_ 1 M= -2 0.10784 0.00000 0.00000 0.00000 -0.00757<br>
:VORBr 1_ 1 M= -1 0.00000 0.11683 0.00000 0.00000 0.00000<br>
:VORBr 1_ 1 M= 0 0.00000 0.00000 0.10180 0.00000 0.00000<br>
:VORBr 1_ 1 M= 1 0.00000 0.00000 0.00000 0.11707 0.00000<br>
:VORBr 1_ 1 M= 2 -0.00757 0.00000 0.00000 0.00000 0.11096<br>
<br>
Potential imaginary part (Ry)<br>
:VORBi 1_ 1 M= -2 0.00000 0.00000 0.00000 0.00000 0.00000<br>
:VORBi 1_ 1 M= -1 0.00000 0.00000 0.00000 0.00000 0.00000<br>
:VORBi 1_ 1 M= 0 0.00000 0.00000 0.00000 0.00000 0.00000<br>
:VORBi 1_ 1 M= 1 0.00000 0.00000 0.00000 0.00000 0.00000<br>
:VORBi 1_ 1 M= 2 0.00000 0.00000 0.00000 0.00000 0.00000<br>
Slater integrals F0, F2, F4, F(6) 0.600 0.000 0.000 0.000 Ry<br>
Ecorr 8.12337 Mult 1 Eldau 12.60579 Edc 12.95258 Tr(rho.V)<br>
-1.99387<br>
:EORB: 8.12337448<br>
<br>
Atom 1 spin up potential real part (Ry)<br>
:VORBr 1_ 1 M= -3 -0.29070 0.00000 0.00000 0.00000<br>
0.00013 0.00000 0.00000<br>
:VORBr 1_ 1 M= -2 0.00000 -0.28992 0.00000 0.00000<br>
0.00000 0.00006 0.00000<br>
:VORBr 1_ 1 M= -1 0.00000 0.00000 -0.28909 0.00000<br>
0.00000 0.00000 0.00009<br>
:VORBr 1_ 1 M= 0 0.00000 0.00000 0.00000 -0.28846<br>
0.00000 0.00000 0.00000<br>
:VORBr 1_ 1 M= 1 0.00013 0.00000 0.00000 0.00000<br>
-0.28872 0.00000 0.00000<br>
:VORBr 1_ 1 M= 2 0.00000 0.00006 0.00000 0.00000<br>
0.00000 -0.28999 0.00000<br>
:VORBr 1_ 1 M= 3 0.00000 0.00000 0.00009 0.00000<br>
0.00000 0.00000 -0.29155<br>
<br>
Potential imaginary part (Ry)<br>
:VORBi 1_ 1 M= -3 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
:VORBi 1_ 1 M= -2 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
:VORBi 1_ 1 M= -1 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
:VORBi 1_ 1 M= 0 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
:VORBi 1_ 1 M= 1 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
:VORBi 1_ 1 M= 2 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
:VORBi 1_ 1 M= 3 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
<br>
<br>
This seems to mean that the program actually read both U values on<br>
the two orbital, but somehow it did nothing to the f orbital in the<br>
band structure when SOC is included.<br>
<br>
The way I did the calculation is that I first do a<br>
LDA+SOC+spin-polarized scf calculation; then I made the .inorb and<br>
.indm files, cp .indm .indmc, initso_lapw again, and run the<br>
LDA+SOC+spin-polarized+U scf calculation. I tried to search the<br>
mailing list but not much was done on the case in which one has U on<br>
2 orbitals and includes SOC as well. I'm not sure this is a bug or I<br>
am actually doing something wrong, could anyone help me with this<br>
issue? Any information, comment or suggestion will be very helpful<br>
and appreciated.<br>
<br>
Yours sincerely,<br>
<br>
Hung-Yu<br>
<br>
<br>
<br>
<br>
--<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what<br>
nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a><br></div></div>
<<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern<wbr>.edu</a>> ; Corrosion in 4D:<br>
<a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">MURI4D.numis.northwestern.edu</a> <<a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">http://MURI4D.numis.northwest<wbr>ern.edu</a>><span class=""><br>
Partner of the CFW 100% program for gender<br></span>
equity, <a href="http://www.cfw.org/100-percent" rel="noreferrer" target="_blank">www.cfw.org/100-percent</a> <<a href="http://www.cfw.org/100-percent" rel="noreferrer" target="_blank">http://www.cfw.org/100-percen<wbr>t</a>><br>
Co-Editor, Acta Cryst A<br>
<br>
<br>
______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.a<wbr>t</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac<wbr>.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>index.html</a><br>
<br>
</blockquote>
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href="tel:%2B43-1-58801-165300" value="+43158801165300" target="_blank">+43-1-58801-165300</a> FAX: <a href="tel:%2B43-1-58801-165982" value="+43158801165982" target="_blank">+43-1-58801-165982</a><br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/T<wbr>C_Blaha</a><br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.a<wbr>t</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac<wbr>.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>index.html</a><br>
</blockquote></div><br></div>