<div dir="auto"><div>Definitely not. The -NI tells the mixer it can continue the same problem. However, when you add -orb, -so you have changed your problem. </div><div dir="auto"><br></div><div dir="auto">This is different from running init_lapw again, which you don't want to do -- you are using the converged density from one phase as input to the next.<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Sun, Apr 26, 2020, 05:07 Luc Fruchter <<a href="mailto:luc.fruchter@u-psud.fr">luc.fruchter@u-psud.fr</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
  

    
  
  <div text="#000000" bgcolor="#FFFFFF">
    <pre style="margin:0em">># remember: the recommendation is to do this in steps in order to get
># more likely the groundstate for correlated compounds and usually you
># also want to see anyway what is the effect of SO and of U as compared
># to a plain PBE calculation
>runsp_lapw (-p)
>save_lapw PBE_no_so
>runsp_lapw -so (-p)
>save_lapw PBE_so
>runsp_lapw -orb -so (-p)
>save_lapw PBE_U_so</pre>
    <br>
    <br>
    If one should process ORB and SO by steps to help converge to the
    groundstate, then shouldn't one run the successive runsp_lapw with
    -NI option, in order to initialize with the previous output ?<br>
  </div>

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