<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear unnamed friend:<div>system? input file? name? affiliation?<div>thanks - Stefano Baroni</div><div><br><div><div>On Sep 13, 2007, at 6:23 AM, hyello25 Qgrui wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>hello, everyone.</div> <div> These days, I performed the convergence of scf calculation with some USPP, but never see a good ecut convergence. The system only contains 3 atoms, with 12x12x12 kpoints automatic generated in MP grids.</div> <div> Why does the press differ each so mush? Is 200ev Ry too high for USPP? And which press is more convictional?</div> <div> Can anyone give me some suggestion? Thanks in advance.</div> <div> ecut=80 :<br>! total energy = -61.89999202 Ry<br> total stress (Ry/bohr**3) (kbar) P= 0.59<br> ecut=100 :<br>! total energy = -61.90651146 Ry <br> total stress (Ry/bohr**3) (kbar) P= -5.39<br> ecut=140 :<br>! total energy = -61.90331161 Ry<br> total stress (Ry/bo hr**3) (kbar) P= 0.97<br> ecut=180 :<br>! total energy = -61.90482904 Ry<br> total stress (Ry/bohr**3) (kbar) P= 10.64<br> ecut=200 :<br>! total energy = -61.90542701 Ry<br> total stress (Ry/bohr**3) (kbar) P= -4.55<br> ecut=240 :<br>! total energy = -61.90875043 Ry<br> total stress (Ry/bohr**3) (kbar) P= 5.92<br> ecut=280 :<br>! total energy = -61.90854533 Ry<br> total stress (Ry/bohr**3) (kbar) P= 1.68<br> </div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">_______________________________________________</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Pw_forum mailing list</div><div style="margin-top: 0px; margin-right: 0px; 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See:</span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "> </span></span></span></span></span></span></span></span></span></font><a href="http://www.gnu.org/philosophy/no-word-attachments.html"><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px;; color: rgb(0, 35, 233); -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; ">http://www.gnu.org/philosophy/no-word-attachments.html</span></span></span></span></span></span></span></span></span></font></a></div><div><br class="khtml-block-placeholder"></div><br class="Apple-interchange-newline"></span></span></span></span></span></span></span></span></span> </div><br></div></div></body></html>