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I have tried 1.5 A also, but it still moves away by more than 3 A.<div>Do you mean H2 molecule will dissociate , so i have to study two H atoms adsorption instead of H2 molecule? </div><div>Why should i pull one H ? What is the significance of local maxima of E ,,? Can you please elaborate </div><div><br></div><div> i want to study the perpendicular & parallel adsorption. Does that mean molecular H2 adsorption can’t tale place over Ni5P4 ? </div><div>Regards <br><br><br><a href="https://overview.mail.yahoo.com/?.src=iOS">Sent from Yahoo Mail for iPhone</a><br><br><p class="yahoo-quoted-begin" style="font-size: 15px; color: #715FFA; padding-top: 15px; margin-top: 0">On Monday, August 31, 2020, 2:18 PM, Tamas Karpati <tkarpati@gmail.com> wrote:</p><blockquote class="iosymail"><div dir="ltr">Hi,<br clear="none">H2 was probably too close to the surface atoms. Try starting from ca.<br clear="none">1.5 A which is closer to the both M-H bond lengths.<br clear="none">It is probable that H2 will decompose without a barrier (ie. TS) in<br clear="none">which case i recommend optimize the probable<br clear="none">product (eg. Ni-H and P-H or what you see fit) then start pulling one<br clear="none">H from the M (=either Ni or P) gradually and<br clear="none">check what the other H does and whether or not you have a local<br clear="none">maximum (ie a TS) on the E profile.<br clear="none">HTH,<br clear="none"> t<br clear="none"><div class="yqt8064586546" id="yqtfd28690"><br clear="none">On Sun, Aug 30, 2020 at 9:28 PM Omer Mutasim <<a shape="rect" ymailto="mailto:omermutasim@ymail.com" href="mailto:omermutasim@ymail.com">omermutasim@ymail.com</a>> wrote:<br clear="none">><br clear="none">> Dear All<br clear="none">> I’m studying perpendicular adsorption of H2 molecule, After relaxing H2 molecule + Ni5P4 slab , i found that H2 molecule moved away from the surface by 3 Angstrom, initially it was 1 A far from surface<br clear="none">> Any explanation for this ?<br clear="none">><br clear="none">><br clear="none">> Sent from Yahoo Mail for iPhone</div><br clear="none">> _______________________________________________<br clear="none">> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)<br clear="none">> users mailing list <a shape="rect" ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br clear="none">> <a shape="rect" href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br clear="none">_______________________________________________<br clear="none">Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)<br clear="none">users mailing list <a shape="rect" ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br clear="none"><a shape="rect" href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div><blockquote></blockquote></blockquote></div>
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