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<p>lo que pasa es que mandaste en doble página y yo solo veía la izquierda.<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora@unam.mx><br>
<b>Enviado:</b> domingo, 14 de junio de 2015 10:57 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] Regarding mBJ- GGA calculation</font>
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<p>mBJ is a potential and not a functional, so it is very clumsy; Ef has to be in the gap, and you cannot make any changes;</p>
<p>If you run without mBJ<br>
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<p> runsp -so -orb</p>
<p>then in the mBJ run you have to run the same</p>
<p> runsp -so -orb</p>
<p>and for example you cannot change the Hubbard U value</p>
<p>When I say clumsy I mean that as far as you obey these conditions it gives good results<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Vijeta Singh <vijetasingh19@gmail.com><br>
<b>Enviado:</b> domingo, 14 de junio de 2015 07:43 a. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> [Wien] Regarding mBJ- GGA calculation</font>
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<div dir="ltr">Dear WIEN2k users<br>
I am using WIEN2k 13.1 version. I have some doubts regarding mBJ- GGA calculation.<br>
(i) If we include SOC for a well converged cubic system, mBJ-GGA fails towards convergence. A crash is seen in the second iteration in the LAPW0 part. However, for simple GGA it worked fine with the prescription "runsp -s lapw1" .I am aware of the problem
being posted on the mailing list, but couldnt find it of much help.<br>
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<div>(ii) what would be the difference in the following 2 calculations <br>
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<div> (a) first GGA is done, then mBJ followed by SOC <br>
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<div> (b) first GGA done, then SOC and then followed by mBJ<br>
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<div>do we expect similar results in total energy, magnetic moments, band structure etc etc in these two calculations?<br>
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Thanking you</div>
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