<div dir="ltr">If you are running separate scripts then yes, you have to update atomic positions and cell parameters in <a href="http://scf.in">scf.in</a> (take these from relax.out).</div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Feb 22, 2017 at 12:45 PM, Himani Mishra <span dir="ltr"><<a href="mailto:rse2016002@iiita.ac.in" target="_blank">rse2016002@iiita.ac.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p dir="ltr">Do we need to change the values in the scf input file or it will take the optimised values while doing scf calculations taking reference from the output directory?</p><div class="HOEnZb"><div class="h5">
<div class="gmail_extra"><br><div class="gmail_quote">On 22-Feb-2017 12:24 PM, "shantanu agnihotri" <<a href="mailto:agnishan.iitk@gmail.com" target="_blank">agnishan.iitk@gmail.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 dir="ltr">You can compare atomic positions and cell parameters in relax.out and <a href="http://scf.in" target="_blank">scf.in</a> files.<div class="gmail_extra"><br><div class="gmail_quote">On Wed, Feb 22, 2017 at 12:16 PM, Himani Mishra <span dir="ltr"><<a href="mailto:rse2016002@iiita.ac.in" target="_blank">rse2016002@iiita.ac.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div>Dear sir,<br><br></div>I am new here and having a doubt that after relaxation how I should ensure that in scf and further calculations my relaxed structure is being taken and not the structure I have taken initially?<br><br></div>Regards,<br></div>Himani MIshra<br></div><div>Research Scholar<br></div>IIIT Allahabad<br></div>
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तमसो मा ज्योतिर्गमय ।।<br>
मृत्योर्मामृतं गमय ।
ॐ शान्ति शान्ति शान्ति ।।"<br></div></div>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div>Shantanu Agnihotri<br></div>Graduate student<br></div>NANOLAB@IITK<br><br>"ॐ असतो मा सद्गमय ।
तमसो मा ज्योतिर्गमय ।।<br>
मृत्योर्मामृतं गमय ।
ॐ शान्ति शान्ति शान्ति ।।"<br></div></div>
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