<div dir="ltr">Respected Prof. P. Blaha Sir,<br>I am not saying that in your w2web/structgen the value of R0 are not set correctly.<br>But in my calculation the warning is<br><pre>WARNING: R0 for atom 1 Z= 57.00 too big<br>
<br>WARNING: R0 for atom 2 Z= 33.00 too big</pre>When I create structure by structgen it contain R0=0.00010000.<br>Sir, May I request you to give any idea to resolve this warning.<br>Sir, I am new User of wien2k so please don't mind for any inconvenience.<br>
Sir,I am waiting for your reply.<br><br>With warm Regards And <br> Thanks<br>Sanjay<br><br><pre><br></pre><br><div class="gmail_quote">On Wed, Jun 16, 2010 at 11:51 AM, JUPHY SANJAY <span dir="ltr"><<a href="mailto:juphysanjay@gmail.com">juphysanjay@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div dir="ltr">Respected Prof. P. Blaha Sir & All wien2k users,<br>Today when I was doing calculation I found flowing warning in<br>
Commandline: <b>x lstart </b><br>
Program input is: <b>"11
-6.0
"</b>
<br>
<br>
<pre> SELECT XCPOT:<br> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)<br> 5: LSDA<br> 11: WC-GGA (Wu-Cohen 2006)<br> 19: PBEsol-GGA (Perdew etal. 2008)<br> SELECT ENERGY to separate core and valence states:<br>
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<br> ALTERNATIVELY: specify charge localization<br> (between 0.97 and 1.0) to select core state<br><br>WARNING: R0 for atom 1 Z= 57.00 too big<br>
<br><br>WARNING: R0 for atom 2 Z= 33.00 too big<br><br>LSTART ENDS<br>0.239u 0.015s 0:00.25 96.0% 0+0k 0+0io 0pf+0w<br><br>Sir, I reduced the RMT's but I got same warning and also change the energy to separate core and valence states.<br>
Sir, How can I specify charge localization (between 0.97 and 1.0) to select core state and where ?<br>Sir, May I request you to guide me to Resolve this warning I will be very grateful to you for sparing valuable time for me. <br>
<br>With Warm Regards<br>Thanks</pre>SANJAY KUMAR SINGH.<br>Research Scholar.<br>Condensed Matter Theory Group.<br>School Of Studies In Physics.<br>Jiwaji University.<br>Gwalior (M.P)– 474 011.<br> India.<br>
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</blockquote></div><br><br clear="all"><br>-- <br>SANJAY KUMAR SINGH.<br>Research Scholar.<br>Condensed Matter Theory Group.<br>School Of Studies In Physics.<br>Jiwaji University.<br>Gwalior (M.P)– 474 011.<br> India.<br>
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