Dear Peter Blaha Sir,<div><br></div><div> Thank you very much for your reply and suggestion.</div><div><br></div><div>regards,</div><div>Shamik Chakrabarti<br><br><div class="gmail_quote">On Sat, Feb 13, 2010 at 10:23 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Just continue with<br>
<br>
min_lapw -NI ....<br>
<br>
The -NI switch /"no initialization" will continue the minimization.<br>
<br>
It will also continue the interrupted scf cycle (only the broyden files will be removed<br>
automatically).<br>
<br>
shamik chakrabarti schrieb:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div></div><div class="h5">
Dear Peter Blaha Sir and Wien2k users,<br>
<br>
I was running the force minimization for a structure. Now due to power failure we have to stop the programme at the stage when it had already calculated force for two structures and was calculating for the third structure. My question is:<br>
<br>
*What we should do to run the calculation from where it was stoped? *<br>
<br>
if we rename the case_3.struct to case.struct and run force minimization again then probably we can save the time a bit but then we lost the SCF calculation for the 3rd structure!<br>
<br>
Thanks in advance.<br>
<br>
regards,<br>
<br>
Shamik Chakrabarti<br>
<br>
<br></div></div>
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</blockquote>
<br>
-- <br>
-----------------------------------------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
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</blockquote></div><br></div>