<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>> Still not very informative.</div><div>Sorry for that. </div><div><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">> qtl-error: which atom (here of course Yb), which l ??<br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">At first for l=3.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><br clear="none">> If it is l=3, then you have to modify the l=3 parameter. Try to set it to -2 Ry<br clear="none">or alternatively, to +2Ry.<br
clear="none"></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">By considering and applying your valuable comment, the l=3 QTL-B problem is fixed, thanks to you.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">Then after more iterations the QTL-B is occurred for l=1 and l=2. But, I could fix them.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">I also noticed that in1ef can be applied when we are running open-core calculations. The energy
parameter in case.in1 is not changed for l=3 but for other l's, as expected. So everything goes well, and I would like here to appreciate you once more.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">Warmest regards,</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">Saeid. </div> <div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "> <div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "> <div dir="ltr"> <hr size="1"> <font size="2" face="Arial"> <b><span style="font-weight:bold;">From:</span></b> Peter Blaha <pblaha@theochem.tuwien.ac.at><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Saturday, October 12, 2013 9:41 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] open core<br> </font> </div> <div class="y_msg_container"><br>Still not very informative.<br clear="none"><br clear="none">qtl-error: which atom (here of course Yb), which l ??<br clear="none"><br clear="none">If it is l=3, then you have to modify the l=3 parameter. Try to set it to -2 Ry<br clear="none">or alternatively, to +2Ry.<br clear="none"><br clear="none"><br clear="none"><br clear="none">Am 12.10.2013 12:31, schrieb Saeid Jalali:<br clear="none">> Hi Peter,<br clear="none">>> Messages like: "it fails" do not tell us anything and you will not get any hint.<br clear="none">> Maybe in my mind, I had imagined that since in the cited link the case, Yb, and all of the steps were clerkly discussed, my further explanation
was extra and not necessary.<br clear="none">> As far as I remember, the open core calculations for the Yb sample, as discussed in the link, worked fine (with no need to do special things) with the old version of the<br clear="none">> code, i.e., WIEN97.<br clear="none">> However, now I believe that you are absolutely right, and I had to explain the problem.<br clear="none">> It fails due to the QTL-B problem. But, this is a problem that we ourselves cause it to occur. One of the steps, as a trick, for performing the open core calculations is to<br clear="none">> change the energy parameter of the f-electrons in case.in1 file to something like -1.0 Ry to avoid to be found the 4f-states by the lapw1, see the link:<br clear="none">> 3 -1.00 0.000 CONT 1<br clear="none">> So, in the open core we cannot get back (?) and try to cure the the ghost band problem. This is why I asked is it possible at all to do linearization by adding
in1new in<br clear="none">> the open core calculations -- in open core calculations we should not change the above line.<br clear="none">><br clear="none">> So the problem is how to fix the ghost band problem in open-core calculations, where we are not allowed to change the trick -- the source of the problem originates from the<br clear="none">> method used.<br clear="none">><br clear="none">> Warmest regards,<br clear="none">> Saeid.<br clear="none">> *<br clear="none">> *<br clear="none">> *From:* Peter Blaha <<a shape="rect" ymailto="mailto:pblaha@theochem.tuwien.ac.at" href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>><br clear="none">> *To:* A Mailing list for WIEN2k users <<a shape="rect" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">> *Sent:* Saturday, October 12, 2013
11:38 AM<br clear="none">> *Subject:* Re: [Wien] open core<br clear="none">><br clear="none">> Messages like: "it fails" do not tell us anything and you will not get any hint.<br clear="none">><br clear="none">> Am 12.10.2013 00:50, schrieb Saeid Jalali:<br clear="none">> > It is true that "open core" is an old method, and we can now use other more advanced methods like LDA+U, EECE, and DMFT+U.<br clear="none">> > But, just as a test, I tried to repeat the example given in the following link within the latest version of the code:<br clear="none">> > <a shape="rect" href="http://www.wien2k.at/reg_user/faq/open_core.html" target="_blank">http://www.wien2k.at/reg_user/faq/open_core.html</a><br clear="none">> > But, it fails after some iterations. It appears that the new advanced changes made in the code do not allow to perform such an old calculation.<br clear="none">> > Would
someone check whether the above Yb example can be ran by the WIEN2k_13.1 or some modifications in the above link are needed?<br clear="none">> > Can we add in1new or in1ef flags to the open core calculation? Does linearization make sense with "open core" treatments?<br clear="none">> ><br clear="none">> > Best regards,<br clear="none">> > Saeid.<br clear="none">> ><br clear="none">> ><br clear="none">> > _______________________________________________<br clear="none">> > Wien mailing list<br clear="none">> > <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">> > <a
shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> > SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">> ><br clear="none">><br clear="none">> --<br clear="none">> -----------------------------------------<br clear="none">> Peter Blaha<br clear="none">> Inst. Materials Chemistry, TU Vienna<br clear="none">> Getreidemarkt 9, A-1060 Vienna, Austria<br clear="none">> Tel: +43-1-5880115671<br clear="none">> Fax: +43-1-5880115698<br clear="none">> email: <a shape="rect" ymailto="mailto:pblaha@theochem.tuwien.ac.at" href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a> <mailto:<a shape="rect"
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<br clear="none">-----------------------------------------<br clear="none">Peter Blaha<br clear="none">Inst. Materials Chemistry, TU Vienna<br clear="none">Getreidemarkt 9, A-1060 Vienna, Austria<br clear="none">Tel: +43-1-5880115671<br clear="none">Fax: +43-1-5880115698<br clear="none">email: <a shape="rect" ymailto="mailto:pblaha@theochem.tuwien.ac.at" href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a><br clear="none">-----------------------------------------<br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST
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