Dear Santhy<br><br>switch in1new N means that, after Nth iteration, the program will update in1 file at every iteration. Hence when you do a run with in1new N and want to continue it with other parameters, still using in1new may affect your in1 file.<br>
<br>Therefore I recommend to continue job being done with in1new N switch, always with in1new 1 to make sure you are at the best accuracy. It is optional for nonspin polarized jobs but is mandatory for spin polarized jobs. If you continue a spin polarized run being done with in1new N switch without in1new 1 switch, you will waste a lot of time. The reason is that in spin polarized cases, the results of linearization for both spins are stored in case.in1 file.<br>
<br>I wonder why in spin polarized runs of wien2k the case.in1 file is not split into up and down parts whereas many other files are split.<br><br>S.J. Hashemifar<br>Isfahan University of Technology<br><br><div class="gmail_quote">
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div><span style="font-size: 10pt;">I missed some points in UG about -in1new. The -in1new N is used for automatic linearization of energies. </span><span style="font-size: 10pt;">During optimization of the parameter such as RKmax and k point, is it sufficient to use -in1new N for only first calculation? </span></div>
<div><span style="font-size: 10pt;"> </span></div> <div><span style="font-size: 10pt;">For example, i fixed RKmax is equal 6 and k point varies from 1000 to
10000.</span></div> <div><span style="font-size: 10pt;">For first calculation RKmax=6 and k point=1000, i used -in1new 2.</span></div> <div><span style="font-size: 10pt;">Next calculation RKmax=6 and k point=2000, i didn't use -in1new 2.</span></div>
<div><span style="font-size: 10pt;">Because once -in1new is used no energy searching will be done anymore.</span></div> <div><span style="font-size: 10pt;">am i right?</span></div> <div><span style="font-size: 10pt;"> </span></div>
<div><span style="font-size: 10pt;">In -in1new N, N means new .in1 file after N iteration. What are the deciding factors of N? or how to choose the N value?</span></div> <div><span style="font-size: 10pt;"></span> </div>
<div><span style="font-size: 10pt;">Thanks in advance.</span></div><br><br><div>Regards,</div> <div>Santhy Jaiker</div> <div> </div> <div>Research Scholar</div> <div>Materials Thermodynamics Lab</div> <div>Department of Metallurgical and Materials Engineering</div>
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<br></blockquote></div><br><br clear="all"><br>-- <br>======================================<br>Seyed Javad Hashemifar, Ph.D.<br>Tel: +98-311-3912375 Fax: +98-311-3912376<br>Physics Department, Isfahan University of Technology <br>
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