<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Yukihiro: many thanks for your interest i PWscf and Quenatum ESPRESSO. Some of the people that may address your query are likely not available during the next few days. I wish your question will be answered soon. Cheers - SB<div><br><div><html>On Mar 21, 2008, at 8:54 AM, <a href="mailto:yukihiro_okuno@fujifilm.co.jp">yukihiro_okuno@fujifilm.co.jp</a> wrote:</html><br class="Apple-interchange-newline"><blockquote type="cite"><br>Dear PW users and developer.<br><br>I now want to use virtual crystal approximation for USPP.<br><br>The virtual.f90 is not implemented still on the case<br><br>that riiners is different ( where riiner is the length of pseudized<br>argumentation function and<br><br>if r < rinner Q function is given like Q_{n,m}(r) = r^{L} * (C1 + C2r^{2}<br>+ C3r^{4} + .... ),<br><br>The virtual.x output error message like<br><br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from Virtual : error # 1<br> different rinner are not implemented (yet)<br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br><br>So I want to modify the virtual.f90 in order to use for the case that<br>ultra soft pseudo potentials<br><br>have different rinner.<br><br>If atom A and B had different different riiner r_A, r_B respectively (<br>which lengths specify the pusedized lengths of<br><br>charge argumentation function Q_{n,m}(r), if r < riiner, Q is expressed<br>like polynomial; Q_{n,m}(r) = r^{L} * (C1 + C2r^{2} + C3r^{4} + ....<br><br>and r > riiner Q{n,m}(r) = qfun(r) where qfun is defined in the UPF file<br>format.)<br><br><br>( we follow the paper PRB vol47 10142)<br><br>The modification of virtual.f90 when A atom and B atom is mixed by the<br>ratio A:B= x:1-x , I planed the modification like ,<br><br>1) We set new riiner = min(r_{A}.r_{B}) for each angular momentum L<br>for the virtual atom.<br><br>2) then we make virtual potential like<br><br> r < min(r_{A}. r_{B}) = r_{A} = r_inner ( we set r_{A} < r_{B} )<br><br> upf_qfcoef(n,m) = x * qfcoef_{A} (where n, m is for A atom index<br>and qfcoef is A atom pseudized polynomial coefficient C1,C2....)<br><br> upf_qfcoef(n,m) = (1-x) * qfcoef_{B} (where n,m is for B atom index<br>and qfcoef is B atom pseudized polynomial coefficient )<br><br> r_{A} < r < r_{B}<br><br> qfun(n,m)[r} = x * r^{L} * (C1_{A} + C2_{A} * r^{2} + C3_{A} * r^{4} +<br>...)<br><br> qfun(n,m)[r] = (1-x) * qfun_{B} ( where qfun is the argumentation<br>function for r > riiner which are specified in UPF file ).<br><br> r_{B} < r<br><br> qfun(n,m)[r} = x * qfun_{A}<br><br> qfun(n,m)[r] = (1-x) * qfun_{B}<br><br><br>Is it right the above mentioned plan I wrote in order to modify the<br>virtual.f90 ?<br><br><br>Sincerely,<br><br><br>Yukihiro Okuno.<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></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-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; "><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; ">[+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 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><br></body></html>