<div>Thank you stefaan. Thank you Hashemifar for giving more information about in1new. I am also eager to know the answer for your doubt.</div> <div><BR><BR><B><I>Javad hashemifar <jhashemifar@gmail.com></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">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="PADDING-LEFT: 1ex; MARGIN: 0pt 0pt 0pt 0.8ex; BORDER-LEFT: rgb(204,204,204) 1px solid"> <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> <DIV>Indian
Institute of Technology Madras</DIV> <DIV>Chennai - 600 036</DIV> <DIV>India</DIV> <DIV>Tel: 91-044-22575763<BR style="COLOR: rgb(191,95,0)"><SPAN style="COLOR: rgb(185,185,185)">**********************************************</SPAN><BR style="COLOR: rgb(185,185,185)"><SPAN style="COLOR: rgb(185,185,185)">A truly happy person is one</SPAN><BR style="COLOR: rgb(185,185,185)"><SPAN style="COLOR: rgb(185,185,185)">who can enjoy the scenery on a detour</SPAN><BR style="COLOR: rgb(185,185,185)"><SPAN style="COLOR: rgb(185,185,185)">**********************************************</SPAN><BR></DIV> <div></div> <HR SIZE=1> Explore your hobbies and interests. <A href="http://in.rd.yahoo.com/tagline_groups_6/*http://in.promos.yahoo.com/groups/" target=_blank>Click here to begin.</A><BR>_______________________________________________<BR>Wien mailing list<BR><A href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A><BR><A
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=_blank>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A><BR><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>84156 Isfahan, Iran<BR>--------------------------------------------------------------------------- _______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR><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> <DIV>Indian Institute of Technology Madras</DIV> <DIV>Chennai - 600 036</DIV> <DIV>India</DIV> <DIV>Tel: 91-044-22575763<BR
style="COLOR: rgb(191,95,0)"><SPAN style="COLOR: rgb(185,185,185)">**********************************************</SPAN><BR style="COLOR: rgb(185,185,185)"><SPAN style="COLOR: rgb(185,185,185)">A truly happy person is one</SPAN><BR style="COLOR: rgb(185,185,185)"><SPAN style="COLOR: rgb(185,185,185)">who can enjoy the scenery on a detour</SPAN><BR style="COLOR: rgb(185,185,185)"><SPAN style="COLOR: rgb(185,185,185)">**********************************************</SPAN><BR></DIV><p> 
<!--11--><hr size=1></hr> Best Jokes, Best Friends, Best Food. Get all this and more on <a href="http://in.rd.yahoo.com/tagline_groups_11/*http://in.promos.yahoo.com/groups/bestofyahoo/"> Best of Yahoo! Groups.</a>