Ups, I missed it. Check sheduled, thanks<br><br><div class="gmail_quote">2011/12/19 Emine Kucukbenli <span dir="ltr"><<a href="mailto:kucukben@sissa.it">kucukben@sissa.it</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
hello,<br>
have you looked into pslibrary project in qe-forge?<br>
there is a Mo pseudo with semicore there with pbe.<br>
generated by as far as i know Andrea Dal Corso and tested.<br>
<br>
cheers<br>
<font color="#888888">emine<br>
</font><div><div></div><div class="h5"><br>
On 18.12.2011 23:42, ðÅÒÍÑËÏ× å×ÇÅÎÉÊ wrote:<br>
> Disclaimer<br>
><br>
> At moment I need pseudopotentials for Mo, Co, S, H, C, O for PBE or<br>
> better functional. Distribution, however, do not present PBE pseudo<br>
> for<br>
> Mo. So, i tried to build one, using Ru input is starting point (in<br>
> distribution). When I tested pseudo built I found, that it works bad<br>
> for<br>
> ionic states (errors about 0.1 Ry). This means, I need either a PP<br>
> with<br>
> semicore šor very fine tuning. The latter is a problem, since I need<br>
> good performance for most states (1....6). Thus, I look forward for<br>
> semicore.<br>
><br>
> As I understand PP, I have to specify radii, whithin wich orbitals<br>
> should be smoothed. The problem is, that to do it I need to find,<br>
> where<br>
> core electron density mostly end.<br>
><br>
> So, here are the question.<br>
><br>
> 1) Tutorials I found give some plotting comands, but do not give any<br>
> advise how to plot density from specific subshell. How should I do<br>
> this ?<br>
><br>
> 2) Can someone tell me, are there any traps with PPs with semicore<br>
> and<br>
> possibly point some specific tutorials ?<br>
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