<div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">Dear wien2k users,<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'"> <o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">I missed some points in UG about -in1new. The -in1new N is used for automatic linearization of energies. </SPAN><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">During optimization of the parameter such as RKmax and k point, is it sufficient to use -in1new N for only first calculation? <o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'"> <o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">For example, i fixed RKmax is equal 6 and k point varies from 1000 to
10000.<o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">For first calculation RKmax=6 and k point=1000, i used -in1new 2.<o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">Next calculation RKmax=6 and k point=2000, i didn't use -in1new 2.<o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">Because once -in1new is used no energy searching will be done anymore.<o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">am i right?<o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'"> <o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">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;
FONT-FAMILY: 'Arial','sans-serif'"></SPAN> </div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">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><p> 
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