<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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