<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:10pt"><div><span>Dear Bruce,<br></span></div><div> There is no conflict per say between mBJ and SO. It is compatible. The steps I have used severally without any error follows:<br>1. Do a converged self-consistent calculation using DFT +SO without mBJ.<br>2. Copy the necessary files from the template for mBJ. Turn on the mBJ i.e. 50 in _.grr file and follow the steps in the UG. Remember to use the PRATT mixing.<br><br>Best of luck.<br></div><div><font style="BACKGROUND-COLOR:#00ff80;"><span style="COLOR:black;FONT-SIZE:18pt;FONT-WEIGHT:bold;">Regards</span><b><b><i><font color="black" face="Wingdings" size="6"><span class="yui_3_2_0_19_1329440015058118" style="FONT-STYLE:italic;FONT-FAMILY:Wingdings;COLOR:black;FONT-SIZE:24pt;" lang="EN-GB">?</span></font></i></b></b></font></div><div><font
style="BACKGROUND-COLOR:rgb(128,255,192);" color="#2d2d2d" face="times new roman, new york, times, serif" size="4"><b>Chinedu Ekuma Ekuma</b></font></div><div><font color="#0000bf" face="times new roman, new york, times, serif" size="4">Department of Physics and Astronomy </font></div><div><font color="#0000bf" face="times new roman, new york, times, serif" size="4">Louisiana State
University </font></div><br><div><br></div><div style="COLOR:rgb(255,0,0);"><font face="times new roman, new york, times, serif" size="3"><i>...The Ways of God are Mysterious</i></font></div><div><font color="#0000bf" face="times new roman, new york, times, serif" size="3"><i> As Always</i></font></div><div><font color="#0000bf" face="times new roman, new york, times, serif" size="4"><i><font size="3"><span style="BACKGROUND-COLOR:rgb(96,191,0);COLOR:rgb(3,61,61);">I wish you God's PANACEA</span></font><br></i></font></div><div><font
color="#0000bf" face="times new roman, new york, times, serif" size="4"><i><br></i></font></div><div><font color="#0000bf" face="times new roman, new york, times, serif" size="4"><i> </i></font><font color="#0000bf" face="times new roman, new york, times, serif" size="4"><i> </i></font></div><div><font color="#ff0000" size="4"></font> </div><div><font color="#ff0000" size="4"></font> </div><div><font size="4"><font color="#00007f"> </font></font></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 10pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b>
bruce.tian <brucetian8080@gmail.com><br> <b><span style="font-weight: bold;">To:</span></b> wien@zeus.theochem.tuwien.ac.at <br> <b><span style="font-weight: bold;">Sent:</span></b> Thursday, February 16, 2012 8:06 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> [Wien] mbj and SO conflict?<br> </font> </div> <br>
<div id="yiv1611505197">Dear Prof. Blaha;<br><br>Thanks for your reply!<br><br>The email include two parts;<br>1.
Calculate mbj first then add the SO. lapw0 generate the *.grr. I
attached the final part of the *.output0-grr file in which there are a lot of * in the email. Please check it.<br><br><br> PLANE WAVE CONTRIBUTION<br><br> TOTAL= *************<br><br><br> 2. CONSTANT TERMS (H)<br>
<br> SPHERE 1 Ni1 = -14.458122<br> SPHERE 2 Ni2 = -14.458123<br> SPHERE 3 O = -2.032486<br> --------------------------------------------------------------------------------<br>
<br> TOTAL VALUE =************** (H)<br>:GRR : <AVERAGE GRAD RHO / RHO> = **********************<br> ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.03323 0.03323<br> ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000<br>
:VZERO:v0,v0c,v0x********** 0.03323********** v5,v5c,v5x********** 0.03323**********<br>:VZERY:v0,v0c,v0x********** 0.00000********** v5,v5c,v5x********** 0.00000**********<br>:VZERX:v0,v0c,v0x********** 0.07609********** v5,v5c,v5x********** 0.07609**********<br>
<br>Thanks!<br>Calculating SO first is not a good selection. At the step 'runsp_lapw -NI -i 1' one will get the error 'the energy is not converged'.<br><br>best regards <br><br>
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