Hi, Stefano:<br><br>as far as I understand, if I use a cutoff for a system made of carbons and I find it is appropriate, I should use the same cutoff for another system also made of carbons. I mean, if I use 20 Ry for carbon nanotubes and the results are fine, I could use 20 Ry for diamond, or graphene. Is it wrong my assumption?<br><br>[]s,<br><br>Roberto<br><br><b><i>Stefano Baroni <baroni@sissa.it></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> The kinetic-energy cutoff is a property of the atomic core, NOT of the specific system (to a large extent).<div>SB</div><div><br><div><div>On May 10, 2008, at 6:11 PM, Roberto G. A. Veiga wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear Stefano:<br><br>I'm using Ultrasoft PPs. My question was because this cutoff (20 Ry) seemed to be appropriate for other carbonic
systems.<br><br>[]s,<br><br>Roberto<br><br><b><i>Stefano Baroni <<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> <br><div><div>On May 9, 2008, at 10:42 PM, Roberto G. A. Veiga wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Hi, Konstantin:<br><br>thank you very much. Such a large cutoff (80 Ry) is necessary for convergence? Or maybe I'm using one quite small (20 Ry)...</blockquote><div><br></div>it depends on the PP you are using, I guess, and certainly NOT on the actual structure you are studying. 80 Ry seems like an appropriate cutoff for moderately hard norm-conserving PP's, whereas 20 Ry sounds like appriate for many US PP's. In either case, you better check the aprporiateness by yourself, through thorough convergence tests.</div><div><br></div><div>Stefano</div><div><br></div><div><br><blockquote
type="cite"><br><br>[]s,<br><br>Roberto<br><br><b><i>Konstantin Kudin <<a href="mailto:konstantin_kudin@yahoo.com">konstantin_kudin@yahoo.com</a>></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> Hi Roberto,<br><br> Here is a ribbon input that works for sure:<br><a href="https://kiev.princeton.edu/misc/rg_07.scf.in">https://kiev.princeton.edu/misc/rg_07.scf.in</a><br> (get PPs from the PWSCF website)<br><br> Good luck!<br> Kostya</blockquote></blockquote></div><div> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px;"><div style=""><span class="Apple-style-span" style="border-collapse: separate; color:
rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px;"><div style=""><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px;"><div style=""><div><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">---</span></font></div><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span
class="Apple-style-span" style="font-size: 12px;"> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin: 0px; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; line-height: normal; font-size-adjust: none; font-stretch: normal; min-height: 14px; font-size: 12px;"><br style="font-size: 12px;"></div><div style="margin: 0px; font-family: Helvetica; font-style:
normal; font-variant: normal; font-weight: normal; line-height: normal; font-size-adjust: none; font-stretch: normal; min-height: 14px; font-size: 12px;"><span class="Apple-style-span" style="font-size: 14px;"><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><br></span></font></div></span></div><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size:
12px;">send me MS Word or PowerPoint attachments</span></font></div><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"> </span></font><font class="Apple-style-span" color="#0023e9" size="3"><span class="Apple-style-span" style="font-size: 12px;"><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023e9" size="3"><span class="Apple-style-span" style="font-size: 12px;"><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline">
</div><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></blockquote><br><div> <br class="webkit-block-placeholder"></div><hr size="1">Be a better friend, newshound, and know-it-all with Yahoo! Mobile. <a href="http://us.rd.yahoo.com/evt=51733/*http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ%20"> Try it now.</a>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></blockquote></div><br></div><br><br><div> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px;
text-transform: none; white-space: normal; widows: 2; word-spacing: 0px;"><div style=""><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px;"><div style=""><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px;"><div style=""><div><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">---</span></font></div><div style="margin: 0px;"><font
class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin: 0px; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; line-height: normal;
font-size-adjust: none; font-stretch: normal; min-height: 14px; font-size: 12px;"><br style="font-size: 12px;"></div><div style="margin: 0px; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; line-height: normal; font-size-adjust: none; font-stretch: normal; min-height: 14px; font-size: 12px;"><span class="Apple-style-span" style="font-size: 14px;"><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><br></span></font></div></span></div><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">Please, if possible, don't</span></font><font class="Apple-style-span"
size="3"><span class="Apple-style-span" style="font-size: 12px;"> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">send me MS Word or PowerPoint attachments</span></font></div><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"> </span></font><font class="Apple-style-span" color="#0023e9" size="3"><span class="Apple-style-span" style="font-size: 12px;"><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023e9" size="3"><span class="Apple-style-span" style="font-size: 12px;"><br class="webkit-block-placeholder"></span></font></div></div></div></span><br
class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"> </div><br>_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br>http://www.democritos.it/mailman/listinfo/pw_forum<br></blockquote><br><p>
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