<p dir="ltr">Generally, it is advised to run SCF without SOC first. Also, I have seen some ghost states appear in SOC calculations with additional LO where you don't need them. </p>
<p dir="ltr">I hope this helps<br>
Oleg</p>
<div class="gmail_quote">On Jul 2, 2014 9:12 AM, "liumin" <<a href="mailto:liumin3683609@163.com">liumin3683609@163.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>Dear Prof . Blaha and all:</div><div><br></div><div> I have a LDA+U+SOC calculation with wien2k_13.1, I have two different methods by using LDA+U+SOC:</div>
<div>the first one, I used the command in w2web :runsp_lapw -p -so -orb -ec 0.00001 -cc 0.0001 -NI, the task can run successfully. </div><div>However, When I used the command step by step:</div><div> 1 spin pol,</div><div>
2 save,</div><div> 3 initso,</div><div> 4 runsp -so,</div><div> 5 runsp -so -orb, the task has field, It always has the error like this:</div><div> Error in LAPW1</div><div> 'SELECT' - no energy limits found for atom 8 L= 1 </div>
<div> 'SELECT' - E-bottom -2.69021 E-top -200.00000.</div><div>I want to konwn which method is the right one in wien2k, and how to solve the problem in the second method? </div><div>Thank you very much!</div><div>
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