<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">what's the gap of the unperturbed system?<div>SB</div><div><br><div><div>On May 31, 2010, at 6:10 PM, loc duong ding wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Dear all,<br><br>I want calculated IR and Raman of nanoribbon. The problem is when the code calcualtion second order response, it is not convergence. <br><br>This is the output: <br><br><br> Calling punch_plot_e<br> Writing on file drho <br><br> Computing Pc [DH,Drho] |psi><br><br> Derivative coefficient: 0.001000 Threshold: 1.00E-12<br> Non-scf u_k: avg # of iterations = 23.5<br> Non-scf Du_k: avg # of iterations = 37.6<br><br> Dielectric constant from finite-differences<br><br> ( 1.626169126 -0.012354543 0.000000672 )<br> ( -0.012354543 1.773889718 -0.001492007 )<br> ( 0.000000672 -0.001492007 1.106263603 )<br><br> Computing Second order response<br><br><br> iter # 1 <a href="http://av.it">av.it</a>.: 10.8<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.194E+04<br><br><br> iter # 2 <a href="http://av.it">av.it</a>.: 15.7<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.509E+09<br><br><br> iter # 3 <a href="http://av.it">av.it</a>.: 15.2<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.134E+07<br><br><br> iter # 4 <a href="http://av.it">av.it</a>.: 12.7<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.986E+03<br><br><br> iter # 5 <a href="http://av.it">av.it</a>.: 11.2<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.693E+01<br><br><br> iter # 6 <a href="http://av.it">av.it</a>.: 14.3<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.269E+04<br><br><br> iter # 7 <a href="http://av.it">av.it</a>.: 13.7<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E+02<br><br><br> iter # 8 <a href="http://av.it">av.it</a>.: 12.8<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.631E+01<br><br><br> iter # 9 <a href="http://av.it">av.it</a>.: 11.5<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E+00<br><br><br> iter # 10 <a href="http://av.it">av.it</a>.: 10.8<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.116E+02<br><br><br> iter # 11 <a href="http://av.it">av.it</a>.: 10.0<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.598E+00<br><br><br> iter # 12 <a href="http://av.it">av.it</a>.: 9.3<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.220E+00<br><br><br> iter # 13 <a href="http://av.it">av.it</a>.: 10.2<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.416E+01<br><br><br> iter # 14 <a href="http://av.it">av.it</a>.: 10.7<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.340E+00<br><br><br> iter # 15 <a href="http://av.it">av.it</a>.: 10.0<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.648E+01<br><br><br> iter # 16 <a href="http://av.it">av.it</a>.: 11.0<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.214E+02<br><br><br> iter # 17 <a href="http://av.it">av.it</a>.: 12.3<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E+03<br><br><br> iter # 18 <a href="http://av.it">av.it</a>.: 12.2<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.314E-01<br><br><br> iter # 19 <a href="http://av.it">av.it</a>.: 12.2<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.538E+02<br><br><br> iter # 20 <a href="http://av.it">av.it</a>.: 11.2<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.744E+01<br><br><br> iter # 21 <a href="http://av.it">av.it</a>.: 13.0<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.150E+04<br><br><br> iter # 22 <a href="http://av.it">av.it</a>.: 13.7<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.426E+03<br><br><br> iter # 23 <a href="http://av.it">av.it</a>.: 12.7<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.238E+03<br><br><br> iter # 24 <a href="http://av.it">av.it</a>.: 17.2<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.143E+07<br><br><br> iter # 25 <a href="http://av.it">av.it</a>.: 15.8<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E+06<br><br><br> iter # 26 <a href="http://av.it">av.it</a>.: 18.8<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E+08<br><br><br> iter # 27 <a href="http://av.it">av.it</a>.: 19.3<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.361E+07<br><br><br> iter # 28 <a href="http://av.it">av.it</a>.: 19.5<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.447E+08<br><br><br> iter # 29 <a href="http://av.it">av.it</a>.: 22.5<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.186E+11<br><br><br> iter # 30 <a href="http://av.it">av.it</a>.: 23.2<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.390E+10<br><br><br> iter # 31 <a href="http://av.it">av.it</a>.: 25.7<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.538E+12<br><br><br> iter # 32 <a href="http://av.it">av.it</a>.: 25.8<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.231E+12<br><br><br> iter # 33 <a href="http://av.it">av.it</a>.: 27.2<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E+14<br><br><br> iter # 34 <a href="http://av.it">av.it</a>.: 30.5<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.700E+15<br><br><br> iter # 35 <a href="http://av.it">av.it</a>.: 31.2<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.228E+15<br><br><br> iter # 36 <a href="http://av.it">av.it</a>.: 31.8<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.362E+17<br><br><br> iter # 37 <a href="http://av.it">av.it</a>.: 34.0<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.201E+17<br><br><br> iter # 38 <a href="http://av.it">av.it</a>.: 35.8<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.245E+19<br><br><br> iter # 39 <a href="http://av.it">av.it</a>.: 38.2<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.370E+20<br><br><br> iter # 40 <a href="http://av.it">av.it</a>.: 37.7<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.172E+20<br><br><br> iter # 41 <a href="http://av.it">av.it</a>.: 41.2<br> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.300E+22<br><br>Could you give me some instructions to overcome this problem? <br><br>I appreciate to all your helps.<br><br>sincerely,<br>-----------------------------------------------<br>Loc Duong Dinh<br>Ms-Ph.D Student<br>Sungkyunkwan Advanced Institute of Nanotechnology,<br>Sungkyunkwan University,<br>Suwon, 440-746, Korea <br>Email: <a href="mailto:mambom1902@yahoo.com">mambom1902@yahoo.com</a>, <a href="mailto:ddloc@skku.edu">ddloc@skku.edu</a><br><br><br><br><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></div></blockquote></div><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-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><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; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><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; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><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; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><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; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 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-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 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-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 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-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 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-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 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></span><br class="Apple-interchange-newline"></span><br class="Apple-interchange-newline">
</div>
<br></div></body></html>