<div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Dear Schwarz,</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>I am a new user of wien2k.<SPAN style="mso-spacerun: yes"> </SPAN>I had gone through the FAQ and L.D. Marks notes for optimization.<SPAN style="mso-spacerun: yes"> </SPAN>I started with small system like Ti-BCC.<SPAN style="mso-spacerun: yes"> </SPAN>Before going to mini_lapw, <SPAN style="mso-spacerun: yes"> </SPAN>I tried the accuracy test as same as given in the site </FONT></FONT><A href="http://www.wien2k.at/events/ws2006/Exercises.pdf"><FONT face="Times New Roman" color=#800080 size=3>http://www.wien2k.at/events/ws2006/Exercises.pdf</FONT></A><FONT face="Times New Roman" size=3>.</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><?xml:namespace prefix = o ns =
"urn:schemas-microsoft-com:office:office" /><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>I gave lattice parameter= 3.294A°, RMT=2.5(default), RKMAX=7(default), k-point=1000 and Gmax=12(default) for Ti-BCC system.<SPAN style="mso-spacerun: yes"> </SPAN>I tried the same step in the above site, </FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>STEP 1: run x optimize and generate 5 structures (-6, -3, 0, 3, 6 % volume change)</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>STEP2: edit “optimize.job”. </FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman">STEP3: run optimize.job and plot the results.<SPAN style="mso-spacerun: yes"> </SPAN></FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in
0pt"><FONT face="Times New Roman" size=3>I got</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>SCF File<SPAN style="mso-tab-count: 1"> </SPAN>RKM<SPAN style="mso-tab-count: 2"> </SPAN>Energy</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman">Vol -6.0.scf<SPAN style="mso-tab-count: 1"> </SPAN><B style="mso-bidi-font-weight: normal">6.93<SPAN style="mso-tab-count: 2"> </SPAN>-1707.621717</B></FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Vol -3.0.scf<SPAN style="mso-tab-count: 1"> </SPAN>6.85<SPAN style="mso-tab-count:
2"> </SPAN>-1707.621662</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Vol 0.0.scf<SPAN style="mso-tab-count: 1"> </SPAN>6.79<SPAN style="mso-tab-count: 2"> </SPAN>-1707.621239</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Vol 3.0.scf<SPAN style="mso-tab-count: 1"> </SPAN>6.72<SPAN style="mso-tab-count: 2"> </SPAN>-1707.619926</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Vol 6.0.scf<SPAN style="mso-tab-count: 1">
</SPAN>6.65<SPAN style="mso-tab-count: 2"> </SPAN>-1707.618133</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Energy is high when RKM is 6.93.<SPAN style="mso-spacerun: yes"> </SPAN>Since I changed RKMAX=6.93 in Ti.in1 file and I didn’t change any other parameter.<SPAN style="mso-spacerun: yes"> </SPAN>I repeated those 3 steps. I got</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>SCF File<SPAN style="mso-tab-count: 1"> </SPAN>RKM<SPAN style="mso-tab-count:
2"> </SPAN>Energy</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman">Vol -6.0.scf<SPAN style="mso-tab-count: 1"> </SPAN><B style="mso-bidi-font-weight: normal">6.93<SPAN style="mso-tab-count: 2"> </SPAN>-1707.620994<o:p></o:p></B></FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Vol -3.0.scf<SPAN style="mso-tab-count: 1"> </SPAN>6.85<SPAN style="mso-tab-count: 2"> </SPAN>-1707.620941</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Vol 0.0.scf<SPAN style="mso-tab-count:
1"> </SPAN>6.79<SPAN style="mso-tab-count: 2"> </SPAN>-1707.620476</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Vol 3.0.scf<SPAN style="mso-tab-count: 1"> </SPAN>6.72<SPAN style="mso-tab-count: 2"> </SPAN>-1707.619422</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Vol 6.0.scf<SPAN style="mso-tab-count: 1"> </SPAN>6.65<SPAN style="mso-tab-count: 2"> </SPAN>-1707.617423</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><o:p><FONT face="Times New Roman"
size=3> </FONT></o:p></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Here I observed that even though same RKMAX (=6.93) gives different energy.<SPAN style="mso-spacerun: yes"> </SPAN>And I couldn’t <SPAN style="mso-spacerun: yes"> </SPAN>keep RKMAX as constant.<SPAN style="mso-spacerun: yes"> </SPAN>Since, during SCF calculation it changes.</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman">Sorry I took more of your time.<SPAN style="mso-spacerun: yes"> </SPAN>I have some experience to handle CASTEP (in windows mode).<SPAN style="mso-spacerun: yes"> </SPAN>But I couldn't correlate things in WIEN2k.<SPAN style="mso-spacerun: yes"> </SPAN></FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in
0pt"><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>It will be really helpful,<SPAN style="mso-spacerun: yes"> </SPAN>if you tell, how to do the accuracy test for RKMAX.</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Thanks in advance.</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Santhy Jaiker</FONT></div> <div> </div><p> 
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