<div dir="ltr">Dear Prof. Blaha,<div><br></div><div>                       Thank you so much for your reply.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 25 Aug 2020 at 13:43, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Yes, I would highly recommend to run a volume optimization (with <br>
optimizations of internal coordinates; i.e.:  run_lapw -min ) first.<br>
<br>
On 8/25/20 9:15 AM, shamik chakrabarti wrote:<br>
> Dear Prof. Gavin,<br>
> <br>
>                             Thanks a lot for your help. It is <br>
> working now. However, I have two more queries.<br>
> <br>
>   After x optimize with the struct file a message comes as SPACE GROUP <br>
> CONTAINS INVERSION<br>
> * alpha(3) .gt. 91.0; reset to 90.1. *However, the struct file remains <br>
> the same after this message. Hence, should we ignore the message?<br>
> <br>
> Also, should we run x optimize with diff volume with a:b:c = constant <br>
> prior to 4D optimize?<br>
> <br>
> with regards,<br>
> <br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> <br>
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> <br>
<br>
-- <br>
<br>
                                       P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>