<!DOCTYPE html><html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8" /></head><body><div data-crea="font-wrapper" style="font-family: Tahoma; font-size: 16px; direction: ltr"><div style="font-family: Tahoma; font-size: 16px"></div><div><font face="Times New Roman, serif"><span class="VIiyi" jsaction="mouseup:BR6jm" jsname="jqKxS" lang="en"><span jsaction="agoMJf:PFBcW;jhKsnd:P7O7bd;uFUCPb:pvnm0e,pfE8Hb,PFBcW;f56efd:dJXsye;zimBkd:iXtTIf;oFN6Ye:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="JLqJ4b" jscontroller="Zl5N8"><span class="Q4iAWc" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb"> </span></span><span jsaction="agoMJf:PFBcW;jhKsnd:P7O7bd;uFUCPb:pvnm0e,pfE8Hb,PFBcW;f56efd:dJXsye;zimBkd:iXtTIf;oFN6Ye:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="JLqJ4b ChMk0b" jscontroller="Zl5N8"><span class="Q4iAWc" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb">Thank you for your reply and kindness</span></span><span jsaction="agoMJf:PFBcW;jhKsnd:P7O7bd;uFUCPb:pvnm0e,pfE8Hb,PFBcW;f56efd:dJXsye;zimBkd:iXtTIf;oFN6Ye:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="JLqJ4b" jscontroller="Zl5N8"><span class="Q4iAWc" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb">
</span></span><span jsaction="agoMJf:PFBcW;jhKsnd:P7O7bd;uFUCPb:pvnm0e,pfE8Hb,PFBcW;f56efd:dJXsye;zimBkd:iXtTIf;oFN6Ye:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="JLqJ4b ChMk0b" jscontroller="Zl5N8"><span class="Q4iAWc" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb">Kazume NISHIDATE</span></span></span></font></div><div><font face="Times New Roman, serif"><span class="VIiyi" jsaction="mouseup:BR6jm" jsname="jqKxS" lang="en"><span jsaction="agoMJf:PFBcW;jhKsnd:P7O7bd;uFUCPb:pvnm0e,pfE8Hb,PFBcW;f56efd:dJXsye;zimBkd:iXtTIf;oFN6Ye:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="JLqJ4b ChMk0b" jscontroller="Zl5N8"><span class="Q4iAWc" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb">Is the posit form the final optimized structure of my input?</span></span><span jsaction="agoMJf:PFBcW;jhKsnd:P7O7bd;uFUCPb:pvnm0e,pfE8Hb,PFBcW;f56efd:dJXsye;zimBkd:iXtTIf;oFN6Ye:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="JLqJ4b" jscontroller="Zl5N8"><span class="Q4iAWc" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb">
</span></span><span jsaction="agoMJf:PFBcW;jhKsnd:P7O7bd;uFUCPb:pvnm0e,pfE8Hb,PFBcW;f56efd:dJXsye;zimBkd:iXtTIf;oFN6Ye:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="JLqJ4b ChMk0b" jscontroller="Zl5N8"><span class="Q4iAWc" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb"><br></span></span></span></font></div><div><font face="Times New Roman, serif"><span class="VIiyi" jsaction="mouseup:BR6jm" jsname="jqKxS" lang="en"><span jsaction="agoMJf:PFBcW;jhKsnd:P7O7bd;uFUCPb:pvnm0e,pfE8Hb,PFBcW;f56efd:dJXsye;zimBkd:iXtTIf;oFN6Ye:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="JLqJ4b ChMk0b" jscontroller="Zl5N8"><span class="Q4iAWc" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb">Do you suggest that I place the absorbing molecule at a distance from the slab?</span></span><span jsaction="agoMJf:PFBcW;jhKsnd:P7O7bd;uFUCPb:pvnm0e,pfE8Hb,PFBcW;f56efd:dJXsye;zimBkd:iXtTIf;oFN6Ye:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="JLqJ4b" jscontroller="Zl5N8"><span class="Q4iAWc" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb"> <br></span></span></span></font></div><div><font face="Times New Roman, serif"><span class="VIiyi" jsaction="mouseup:BR6jm" jsname="jqKxS" lang="en"><span jsaction="agoMJf:PFBcW;jhKsnd:P7O7bd;uFUCPb:pvnm0e,pfE8Hb,PFBcW;f56efd:dJXsye;zimBkd:iXtTIf;oFN6Ye:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="JLqJ4b ChMk0b" jscontroller="Zl5N8"><span class="Q4iAWc" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb">Your answer and guidance is very valuable to me because I am close to the date of defending my thesis and due to limited laboratory facilities, unfortunately, I do not have the possibility of trial and error and a simple calculation requires a long time for me.</span></span></span></font></div><div></div><br><br><div data-anchor="reply-title">On Sat, Oct 8, 2022 at 02:58 AM, Kazume NISHIDATE <nisidate@iwate-u.ac.jp> wrote:</div><blockquote><div>Hi, khouini fahime<br><br>It looks me that some of the distances between the C and Pt atoms are<br>too short as an initial setting for the structural relaxation.<br><br>Your system looks like this.<br><br><a target="_blank" href="https://drive.google.com/drive/folders/169kzRejDh-FwBTIOCwIASS5KSQuW9mLB?usp=sharing" style="cursor: inherit;">https://drive.google.com/drive/folders/169kzRejDh-FwBTIOCwIASS5KSQuW9mLB?usp=sharing</a><br><br>西館数芽<br>Kazume NISHIDATE Ph.D<br><br>Department of Systems Innovation Engineering,<br>Graduate School of Science and Engineering, Iwate University<br>4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN<br>Phone:+81-19-621-6391<br><a target="_blank" href="mailto:kazume.nishidate@gmail.com" style="cursor: inherit;">kazume.nishidate@gmail.com</a>, <a target="_blank" href="mailto:nisidate@iwate-u.ac.jp" style="cursor: inherit;">nisidate@iwate-u.ac.jp</a><br><a target="_blank" href="https://sites.google.com/site/nisidatelab/" style="cursor: inherit;">https://sites.google.com/site/nisidatelab/</a><br><br>_______________________________________________<br>The Quantum ESPRESSO community stands by the Ukrainian<br>people and expresses its concerns about the devastating<br>effects that the Russian military offensive has on their<br>country and on the free and peaceful scientific, cultural,<br>and economic cooperation amongst peoples<br>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a target="_blank" href="http://www.max-centre.eu" style="cursor: inherit;">www.max-centre.eu</a>)<br>users mailing list <a target="_blank" href="mailto:users@lists.quantum-espresso.org" style="cursor: inherit;">users@lists.quantum-espresso.org</a><br><a target="_blank" href="https://lists.quantum-espresso.org/mailman/listinfo/users" style="cursor: inherit;">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div></body></html>