<div dir="ltr">Ok. I will check that on my side. Thanks for the suggestion.<div><br><br>On Monday, 30 May 2016 12:26:56 UTC+2, S Ling wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi<div><br></div><div>You can download the source code into your own directory and create another executable for your own use. This will not affect other people. You can use exactly the same ARCH file to compile the modified code.</div><div><br></div><div>SL</div><div><br></div></div><div><br><div class="gmail_quote">On 30 May 2016 at 09:36, ashish dabral <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="UnkE_msCCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ashis...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thanks for your input S Ling. I have a lot of servers with cp2k compiled for them. It is not reasonable to do it again just to control the z height as a lot of other people use the same <div>code. If recompilation is the only way then I would rather go for an increased vacuum.</div><div><br></div><div>Thanks<span><br><br>On Friday, 27 May 2016 18:31:10 UTC+2, S Ling wrote:</span><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><span><div dir="ltr">Hi<div><br></div><div>If you have vacuum in your model, and you want to keep z fixed during cell_opt, then you need to modify the code and recompile it, see <a href="https://groups.google.com/d/msg/cp2k/XescBifa_ik/SHSnf1G5QdgJ" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/msg/cp2k/XescBifa_ik/SHSnf1G5QdgJ';return true;" onclick="this.href='https://groups.google.com/d/msg/cp2k/XescBifa_ik/SHSnf1G5QdgJ';return true;">https://groups.google.com/<wbr>d/msg/cp2k/XescBifa_ik/<wbr>SHSnf1G5QdgJ</a> for more details.</div><div><br></div><div>Basically, you need to go to your CP2K source code, find the cell_opt_utils.F file (located in $CP2K/cp2k/src/motion directory), go to the end of the file and add "gradient(6) = 0.0_dp" below "gradient = -gradient". Then you will need to recompile the code and run your calculation with the new executable.</div><div><br></div><div>SL</div><div><br></div><div><br></div></div></span><div><br><div class="gmail_quote"><span>On 27 May 2016 at 16:54, ashish dabral <span dir="ltr"><<a rel="nofollow">ashis...@gmail.com</a>></span> wrote:<br></span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span><div dir="ltr">Hi,<div><br></div><div>Can someone explain to me how I can do a Cell optimization with a fixed z direction(height) while everything else (including atomic coordinates)</div><div>can change? I usually take 20A as the z height (supercell z vector length) for my 2d systems to isolate image cell interactions but apparently </div><div>some structures are contracting in the z direction and reaching bulk state after 200 iterations, which is really time consuming. I want the system</div><div>to move to prevent any stress but I do not want contraction because it does not remain 2d anymore.</div><div><br></div><div>Also, If I fix the vertical height, will it be right? I mean if the original system with that vertical height want to contract then it has interactions</div><div>with the image cell. If I fix the height then I would still have the interactions with the image cell above but will not see it in optimized structure.</div><div>Will this be right approach?</div><div><br></div><div><br></div><div>Thanks</div></div></span><span><font color="#888888"><span> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br></span> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<span><br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.<br> </span></font></span></blockquote></div><br></div> </blockquote></div></div><div><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="javascript:" target="_blank" gdf-obfuscated-mailto="UnkE_msCCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="UnkE_msCCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.<br> </div></div></blockquote></div><br></div> </blockquote></div></div>