<div dir="ltr">I am 99.9% certain that 2 U's for a given atom (orbital potentials) is not supported in the version of lapwso that is available on the web. Peter and/or Fabien may be able to provide you with a patched version which will support 2 U's for a given atom.</div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Oct 13, 2016 at 2:10 PM, Hung Yu Yang <span dir="ltr"><<a href="mailto:yanghw@bc.edu" target="_blank">yanghw@bc.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div dir="ltr">Dear wien2k users,
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<div>I am using wien2k 14.2 version to try to reproduce the GdSb calculation in the following paper (see FIG.5 and FIG.6)<span id="m_7204433657875218986gmail-goog_1363348462"></span><span id="m_7204433657875218986gmail-goog_1363348463"></span><a href="http:///" target="_blank"></a>:</div>
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<div><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=" target="_blank">http://journals.aps.org.proxy.<wbr>bc.edu/prb/abstract/10.1103/<wbr>PhysRevB.74.085108</a><br>
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<div>I first did the calculation without SOC (LDA+spin-polarized+U), with the following .indm file:</div>
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<div><span class="m_7204433657875218986gmail-im" style="font-size:12.8px">
<div style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px">------------------ top of file: case.indm --------------------</div>
<div style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px">-12. Emin cutoff energy</div>
<div style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px">1 number of atoms for which density matrix is calculated </div>
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<div style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px">1 2 2 3 index of 1st atom, number of L’s, L1</div>
<span class="m_7204433657875218986gmail-im" style="font-size:12.8px">
<div style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px">0 0 r-index, (l,s)-index</div>
<div style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px">------------------- bottom of file ------------------------</div>
<div style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px"><br>
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<div style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px">Similar changes were done in .inorb file. The result is satisfactory in this case, as can be seen in the following link:</div>
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<div style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px"><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=" target="_blank">https://www.dropbox.com/s/<wbr>fnqxvpgu3a8e3zg/GdSb_BS_woSOC_<wbr>sp_d_f_dandf.pdf?dl=0</a><br>
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<div style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px"><br>
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<div style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px">In the two panels at the bottom, the gap around EF was open (from U on d) and the f band was pushed down, which means the effects of U on both d and f orbitals are well-considered.</div>
<div style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px"><br>
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<div style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px">Then I tried to do the calculation with SOC (LDA+spin-polarized+U+SOC), and the result can be seen in the following link:</div>
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<div style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px"><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=" target="_blank">https://www.dropbox.com/s/<wbr>6cfbwu7yxcqxgsm/GdSb_SOC_bs.<wbr>pdf?dl=0</a><br>
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<div style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px"><br>
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<div style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px">At the bottom right panel, although I tried to use the similar setting to put U on both d and f, the effect of U only showed up on d orbital (f orbital is not pushed down.) When I checked
the .outputorbup file, it shows</div>
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<div style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px">
<div style="font-size:13.3333px">Calculation of orbital potential for spin block: up </div>
<div style="font-size:13.3333px"> Type of potential: LDA+U </div>
<div style="font-size:13.3333px"> Vorb applied to atom 1 orbit. numbers 2 3</div>
<div style="font-size:13.3333px"> Fully Localized Limit method</div>
<div style="font-size:13.3333px"> Atom 1 L= 2 U= 0.250 J= 0.000 Ry</div>
<div style="font-size:13.3333px"> Atom 1 L= 3 U= 0.600 J= 0.000 Ry</div>
<div style="font-size:13.3333px"> end of OP input</div>
<div style="font-size:13.3333px"> STRUCT file read</div>
<div style="font-size:13.3333px"> VSP read</div>
<div style="font-size:13.3333px"> Atom 1 L= 2 spin of potential; Lx, Ly, Lz= 0.000000 0.000000 -0.025894</div>
<div style="font-size:13.3333px"> Atom 1 L= 3 spin of potential; Lx, Ly, Lz= 0.000000 0.000000 0.003863</div>
<div style="font-size:13.3333px"> atom 1 L= 2 projection of L on M= -0.012830</div>
<div style="font-size:13.3333px"> atom 1 L= 3 projection of L on M= 0.158098</div>
<div style="font-size:13.3333px"> natom 1</div>
<div style="font-size:13.3333px"> No old potential found</div>
<div style="font-size:13.3333px"> Slater integrals F0, F2, F4 0.250 0.000 0.000 Ry</div>
<div style="font-size:13.3333px"> Ecorr 0.00011 Mult 1 Eldau 0.01465 Edc -0.03123 Tr(rho.V) 0.03016</div>
<div style="font-size:13.3333px">:EORB: 0.00011466</div>
<div style="font-size:13.3333px"> </div>
<div style="font-size:13.3333px"> Atom 1 spin up potential real part (Ry)</div>
<div style="font-size:13.3333px">:VORBr 1_ 1 M= -2 0.10784 0.00000 0.00000 0.00000 -0.00757</div>
<div style="font-size:13.3333px">:VORBr 1_ 1 M= -1 0.00000 0.11683 0.00000 0.00000 0.00000</div>
<div style="font-size:13.3333px">:VORBr 1_ 1 M= 0 0.00000 0.00000 0.10180 0.00000 0.00000</div>
<div style="font-size:13.3333px">:VORBr 1_ 1 M= 1 0.00000 0.00000 0.00000 0.11707 0.00000</div>
<div style="font-size:13.3333px">:VORBr 1_ 1 M= 2 -0.00757 0.00000 0.00000 0.00000 0.11096</div>
<div style="font-size:13.3333px"> </div>
<div style="font-size:13.3333px"> Potential imaginary part (Ry)</div>
<div style="font-size:13.3333px">:VORBi 1_ 1 M= -2 0.00000 0.00000 0.00000 0.00000 0.00000</div>
<div style="font-size:13.3333px">:VORBi 1_ 1 M= -1 0.00000 0.00000 0.00000 0.00000 0.00000</div>
<div style="font-size:13.3333px">:VORBi 1_ 1 M= 0 0.00000 0.00000 0.00000 0.00000 0.00000</div>
<div style="font-size:13.3333px">:VORBi 1_ 1 M= 1 0.00000 0.00000 0.00000 0.00000 0.00000</div>
<div style="font-size:13.3333px">:VORBi 1_ 1 M= 2 0.00000 0.00000 0.00000 0.00000 0.00000</div>
<div style="font-size:13.3333px"> Slater integrals F0, F2, F4, F(6) 0.600 0.000 0.000 0.000 Ry</div>
<div style="font-size:13.3333px"> Ecorr 8.12337 Mult 1 Eldau 12.60579 Edc 12.95258 Tr(rho.V) -1.99387</div>
<div style="font-size:13.3333px">:EORB: 8.12337448</div>
<div style="font-size:13.3333px"> </div>
<div style="font-size:13.3333px"> Atom 1 spin up potential real part (Ry)</div>
<div style="font-size:13.3333px">:VORBr 1_ 1 M= -3 -0.29070 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000</div>
<div style="font-size:13.3333px">:VORBr 1_ 1 M= -2 0.00000 -0.28992 0.00000 0.00000 0.00000 0.00006 0.00000</div>
<div style="font-size:13.3333px">:VORBr 1_ 1 M= -1 0.00000 0.00000 -0.28909 0.00000 0.00000 0.00000 0.00009</div>
<div style="font-size:13.3333px">:VORBr 1_ 1 M= 0 0.00000 0.00000 0.00000 -0.28846 0.00000 0.00000 0.00000</div>
<div style="font-size:13.3333px">:VORBr 1_ 1 M= 1 0.00013 0.00000 0.00000 0.00000 -0.28872 0.00000 0.00000</div>
<div style="font-size:13.3333px">:VORBr 1_ 1 M= 2 0.00000 0.00006 0.00000 0.00000 0.00000 -0.28999 0.00000</div>
<div style="font-size:13.3333px">:VORBr 1_ 1 M= 3 0.00000 0.00000 0.00009 0.00000 0.00000 0.00000 -0.29155</div>
<div style="font-size:13.3333px"> </div>
<div style="font-size:13.3333px"> Potential imaginary part (Ry)</div>
<div style="font-size:13.3333px">:VORBi 1_ 1 M= -3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</div>
<div style="font-size:13.3333px">:VORBi 1_ 1 M= -2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</div>
<div style="font-size:13.3333px">:VORBi 1_ 1 M= -1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</div>
<div style="font-size:13.3333px">:VORBi 1_ 1 M= 0 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</div>
<div style="font-size:13.3333px">:VORBi 1_ 1 M= 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</div>
<div style="font-size:13.3333px">:VORBi 1_ 1 M= 2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</div>
<div style="font-size:13.3333px">:VORBi 1_ 1 M= 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</div>
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<div>This seems to mean that the program actually read both U values on the two orbital, but somehow it did nothing to the f orbital in the band structure when SOC is included.</div>
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<div>The way I did the calculation is that I first do a LDA+SOC+spin-polarized scf calculation; then I made the .inorb and .indm files, cp .indm .indmc, initso_lapw again, and run the LDA+SOC+spin-polarized+U scf calculation. I tried to search the mailing list
but not much was done on the case in which one has U on 2 orbitals and includes SOC as well. I'm not sure this is a bug or I am actually doing something wrong, could anyone help me with this issue? Any information, comment or suggestion will be very helpful
and appreciated.</div>
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<div>Yours sincerely,</div>
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<div>Hung-Yu</div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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