Dear wien2k users,<div><br></div><div> Any response of my previous mail will be very helpful for us. Eagerly waiting for your comments.</div><div><br></div><div>with regards,<br><br><div class="gmail_quote">
---------- Forwarded message ----------<br>From: <b class="gmail_sendername">shamik chakrabarti</b> <span dir="ltr"><<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>></span><br>Date: Sun, Dec 11, 2011 at 5:42 PM<br>
Subject: not getting convergence with MBJ potential<br>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br><br><br>Dear wien2k users,<div><br>
</div><div> I am trying to simulate electronic structure of a charge transfer insulator. Our system consists of a unit cell having 56 atoms and we are using 14 k-points. As GGA+U method was failed to reproduce the proper band gap (in fact much less than the experimentally obtained one) we have opted for MBJ potential. <b>Initially the mixing parameter was set to 0.2 and we got Ghost band error after few iterations. Hence we reduce the mixing parameter to 0.15.</b> Until now still it has shown no error except some extra message in case.dayfile. I am giving those messages below. So far e.c. & c.c were achieved up to 2.239... & 5.4599 respectively and already 36 iterations are over. My questions are:</div>
<div><br></div><div>(1) Is it ok to set up a mixing parameter of 0.15 that is with it, is it possible to reach convergence?</div><div><br></div><div>(2) As plain GGA takes around 80 iterations to converge, is it that MBJ potential will take much higher than that as we know it is always hard to get convergence with this method?</div>
<div><br></div><div>(3) what are the meanings of the given messages below:</div><div><br></div><div><div> lapw2 -c -up -vresp <span style="white-space:pre-wrap"> </span>(17:12:13) > lapw1 -c -dn <span style="white-space:pre-wrap"> </span>(16:19:33) 10848.369u 98.026s 52:39.78 346.4%<span style="white-space:pre-wrap"> </span>0+0k 0+1099920io 0pf+0w</div>
<div>> lapw1 -c -up <span style="white-space:pre-wrap"> </span>(15:26:49) 10864.462u 99.082s 52:44.39 346.4%<span style="white-space:pre-wrap"> </span>0+0k 0+1100232io 0pf+0w</div>
<div>460.324u 151.313s 6:52.62 148.2%<span style="white-space:pre-wrap"> </span>0+0k 0+732368io 0pf+0w</div><div> -5.956509016536202E-002</div><div> 3.325214690385789E-002 -9.166205529297161E-002 tauwrong=</div>
<div> int:rho,tauw,grho,g2rho 2.146196813781874E-002 1.287982148952303E-002</div><div> -4.564940741427861E-002</div><div> 3.061850458947012E-002 -5.357427363703868E-002 tauwrong=</div><div> int:rho,tauw,grho,g2rho 1.778719641126464E-002 1.317651193616000E-002 <b>what is tauwrong?</b></div>
<div> -4.561631481999567E-002</div><div> 3.051935798833875E-002 -5.372842413400847E-002 tauwrong=</div><div> int:rho,tauw,grho,g2rho 1.783702549056333E-002 1.305474408433668E-002</div><div> -2.872847342414767E-002</div>
<div> 2.625149916992486E-002 -2.271097056901070E-002 tauwrong=</div><div> int:rho,tauw,grho,g2rho 1.456340274765583E-002 1.183001700580401E-002</div><div> -2.843529510619935E-002</div><div> 2.607602777746414E-002 -2.279192386903682E-002 tauwrong=</div>
<div> int:rho,tauw,grho,g2rho 1.462794826548238E-002 1.162089194449066E-002</div><div> -1.211083415464120E-002</div></div><div>..........................................</div><div>..........................................</div>
<div><div>> lapw0 <span style="white-space:pre-wrap"> </span>(15:19:56) sphere:rho,tauw,grho,g2rho 7.46875999972237 180.956718336004 </div><div>> lapw0 -grr <span style="white-space:pre-wrap"> </span>(15:15:10) 315.375u 93.253s 4:45.73 143.0%<span style="white-space:pre-wrap"> </span>0+0k 0+................</div>
</div><div><br></div><div> <br clear="all"><div>Any response in this regard will be very helpful for us. Thanks in advance.</div><div><br></div><div>with regards,</div>-- <br><font color="#888888">Shamik Chakrabarti<br>Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA<br>
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</div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA<br>
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