<div dir="ltr"><div>Dear Marcella,</div><div> I am very sorry to bother you again. As reported in the literature, I have built my slab with PBC along with x and y directions and I have put vacuum along z. The slab is small as you pointed out very correctly, but I am doing some tests. Then I am running a Geometry Optimization of the slab with the last 2 layers completely fixed (XYZ), and allowing the first two breath along the z directions. As you can see in the position file (<a href="http://pd_slab-pos-1.xyz">pd_slab-pos-1.xyz</a>), the z constraint on the last two layers is not respected, despite it having been given in input. It appears that the second section &FIXED_ATOMS is not considered by the program. What is my error?</div><div><br></div><div>Thank you again for your competence and kindness,</div><div>Jonathan<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno lun 7 feb 2022 alle ore 11:13 Jonathan Campeggio <<a href="mailto:jonathan.campeggio@gmail.com">jonathan.campeggio@gmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Marcella,</div><div> thank you for your kind reply. I understand your point.</div><div>Best regards,</div><div>Jonathan<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno lun 7 feb 2022 alle ore 11:03 Marcella Iannuzzi <<a href="mailto:marci.akira@gmail.com" target="_blank">marci.akira@gmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Jonathan,<div><br></div><div>You are simulating a bulk system, not a (111) surface. </div><div>In order to expose a surface, you should add vacuum in the direction orthogonal to the surface you want to expose, i.e., you should use a slab model.</div><div>The size 3x2x1 is rather small and probably not suitable to simulate the Pd(111) surface. Consider to increase the system size or use k-points.</div><div>Even if you do so, you can expect a relaxation of the topmost layers, but not a contraction in the lateral directions.</div><div><br></div><div>Regards</div><div>Marcella</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, February 7, 2022 at 8:59:00 AM UTC+1 <a href="mailto:jonathan....@gmail.com" target="_blank">jonathan....@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>At the attention of the CP2K community,</div><div><br></div><div>I have done a cell optimization for a Pd 111 surface. From the experimental cif I have prepared a 111 unit cell. Then I have translated in the x y z directions of 2 3 1 respectively, using periodic boundary conditions.</div><div><br></div><div>In the attachment you can find input, output and the coordinates. I expected that the cell would "breath" in the 3 dimensions, while along x it is contracted. Is my idea wrong? Have I done mistakes in the input files.</div><div><br></div><div>Thank you for your competence and kindness.</div><div>Jonathan <br></div></blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/b29c595b-c1bc-45c0-8c8e-13b399799cc7n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/b29c595b-c1bc-45c0-8c8e-13b399799cc7n%40googlegroups.com</a>.<br> </blockquote></div> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CADLcJcY9E9xHpXsmDm77SV3pEFFhnogxrr_nF96j1VA57X2ygQ%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CADLcJcY9E9xHpXsmDm77SV3pEFFhnogxrr_nF96j1VA57X2ygQ%40mail.gmail.com</a>.<br />