Dear Dr. Axel,<div><br></div><div> You said ld1.x cannot generate van-style<b> ultrasoft</b> pseudopotential, but can ld1.x generate van-style <b>norm-conserving</b> pseudopotential? I think ld1.x can't make it. </div>
<div><br></div><div>Regards!</div><div>Yuewen<br><br><div class="gmail_quote">2012/8/6 Yue-Wen Fang <span dir="ltr"><<a href="mailto:yuewen.fang@gmail.com" target="_blank">yuewen.fang@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><font color="#3366ff"><br></font></div><div><div class="gmail_quote"><div class="im"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><font color="#3366ff">three comments:<br>
1: it makes *very* little sense to create a virtual Ti-O pseudopotential<br></font></blockquote></div><div>Dr. Axel, I want to create a virtual F-O pp in fact, Ti-O was proposed as an example. </div><div class="im"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<font color="#3366ff">
2: last time i checked, ld1.x could not create vanderbilt style ultasoft<br>
pseudopotentials. both potentials have to be of the same type *and*<br>
then use the same valence configurations and pseudization<br></font></blockquote></div><div>In my latest work, I need the F-O virtual vanderbilt style pp, but present PPs of F and O downloaded from the quantum espresso website cannot be used by virtual.x to create a new virtual pp because of different nql and nqlc. So I have to use ld1.x to create new pp of F and O.</div>
<div>I checked the Input file description of ld1.x in quantum espresso, it tells us some details about "tm" index that </div><a name="138fc1512e0e9dd5_tm" style="font-family:arial,helvetica,sans-serif;font-size:medium;background-color:rgb(255,235,198)"><table width="100%" style="border:2px solid rgb(181,181,0);margin-bottom:10px;table-layout:auto;background-color:rgb(255,255,255)">
<tbody><tr><td align="left" valign="top" colspan="2"><blockquote><pre>* .true. for Troullier-Martins pseudization [PRB 43, 1993 (1991)]
* .false. for Rabe-Rappe-Kaxiras-Joannopoulos pseudization
[PRB 41, 1227 (1990), erratum PRB 44, 13175 (1991)]</pre></blockquote></td></tr></tbody></table></a><div> Is it means that we only can get tm style and rrkj style pp using ld1.x?</div><div>If it is, is any other way to get vanderbilt pp of F and O?</div>
<div class="im">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><font color="#3366ff">3: pseudopotential generation is a bit of a black art. it is highly<br>
recommended that you spend more time learning and understanding<br>
the process before messing with this. there are many ways to<br>
mess up a pseudopotential, even if you follow the general instructions.<br></font></blockquote></div><div>Yeah, the pp generation is actually a challenge thing for me and need much experience. The process is involved too many parameters.</div>
<div>Thank you very much</div><div>Yuewen</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><font color="#3366ff">
axel.<br>
</font><div class="im"><div><font color="#3366ff"><br>
<br>
</font></div><font color="#3366ff">how about just reading through the sources?<br>
a quick survey with grep reveals that nqlc is<br>
2*lmax+ with lmax being the maximum l of<br>
the beta functions in the pseudopotential.<br></font></div></blockquote><div>Sorry, Dr Axel, I know it is far more than enough by just reading the sources because I am a newcomer. I haven't been skilled in using grep index, thank you for your instruction and i will take more efforts to make it.</div>
<div><br></div><div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><font color="#3366ff">
<br>
axel.</font><div class="im"><br>
<div><br><br><br>
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Dr. Axel Kohlmeyer <a href="mailto:akohlmey@gmail.com" target="_blank">akohlmey@gmail.com</a> <a href="http://goo.gl/1wk0" target="_blank">http://goo.gl/1wk0</a><br>
International Centre for Theoretical Physics, Trieste. Italy.<br>
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