<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "></div><div style="font-family: 'times new roman', 'new york', times, serif; "><div style="font-family: 'times new roman', 'new york', times, serif; "><div dir="ltr"><span class="Apple-style-span" style="font-size: 16px; ">Thank you Xavier for your suggestion. I agree with you, but I would like to do a test by the old pen core method.</span><font class="Apple-style-span" face="Arial" size="2"><b><br></b></font></div><div dir="ltr"><span class="Apple-style-span" style="font-size: 16px; "><br></span></div><div dir="ltr" style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "> <font size="2" face="Arial"> <b><span style="font-weight:bold;">From:</span></b> Rocquefelte <xavier.rocquefelte@cnrs-imn.fr><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 11:32 AM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] open core<br> </font> </div> <div class="y_msg_container" style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><br><div id="yiv2548717737"><div>
<div class="yiv2548717737moz-cite-prefix">I continue my reply (sorry for that). <br clear="none">
Look at the userguide and the note of Pawel Novak about LDA+U
calculations. <br clear="none">
It is really easy to use such an approach and it gives better
results than open core<br clear="none">
<br clear="none">
Regards<br clear="none">
<br clear="none">
<br clear="none">
Xavier<br clear="none">
<br clear="none">
Le 10/12/2013 12:50 AM, Saeid Jalali a écrit :<br clear="none">
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<div class="yiv2548717737yqt5245021736" id="yiv2548717737yqt85969"><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; ">
<div>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.</div>
<div>But, just as a test, I tried to repeat the example given in
the following link within the latest version of the code:</div>
<div><a rel="nofollow" shape="rect" class="yiv2548717737moz-txt-link-freetext" target="_blank" href="http://www.wien2k.at/reg_user/faq/open_core.html">http://www.wien2k.at/reg_user/faq/open_core.html</a><br clear="none">
</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; background-color: transparent; font-style: normal; font-family: 'times new roman', 'new york', times, serif; ">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.</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; background-color: transparent; font-style: normal; font-family: 'times new roman', 'new york', times, serif; ">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?</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; background-color: transparent; font-style: normal; font-family: 'times new roman', 'new york', times, serif; ">Can we add in1new or in1ef
flags to the open core calculation? Does linearization make
sense with "open core" treatments?</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; background-color: transparent; font-style: normal; font-family: 'times new roman', 'new york', times, serif; "><br clear="none">
</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; background-color: transparent; font-style: normal; font-family: 'times new roman', 'new york', times, serif; ">Best regards,</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; background-color: transparent; font-style: normal; font-family: 'times new roman', 'new york', times, serif; ">Saeid. </div>
</div></div>
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