Thanks for responding. Thats standard steps we use in LAMMPS MD simulations also. I will try it out. <br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, September 13, 2022 at 9:49:29 AM UTC-4 mattwa...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Well before you run NPT you need to check that you can converge the electron structure and that there are no large forces present in the system.<br>As for any MD I'd suggest a typical workflow would be at least a rough geometry optimization. Then NVT then switch to NPT.<div>NPT might need rather tight settings to have a well converged stress tensor.</div><div>Matt<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, 13 September 2022 at 14:23:57 UTC+1 <a href data-email-masked rel="nofollow">qkn...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">HI Matt, <div><br></div><div>Thanks for your reply. I attached the POSCAR. I am new to cp2k and I assumed that cp2k is taking the angles of the box 90 degrees and cubic. This is just my lack of knowledge. This is cubic fcc cell, I can give ALPHA_BETA_GAMMA 90.00000000 90.00000000
90.00000000 SYMMETRY CUBIC inside cell. I will try that out. Although I will still need to make sure cp2k taking all the atoms inside the boundary. I may need to leave some vacuum sometimes, so I should be able to manipulate the box size. Please let me know you comments. </div><div><br></div><div>When I look at the output position file it does look like its printing out from the initial position I started with, but becomes mushy after few steps of geometry optimization. <br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, September 13, 2022 at 8:40:40 AM UTC-4 <a rel="nofollow">mattwa...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I'm afraid I can't remember all Lammps' conventions - it would also depend on system of units used in the data file etc<div>Can you get ovito to also output a PDB or POSCAR or something you can check against.</div><div><br></div><div>Also, If you are running DFT you will want something closer to a cubic cell if possible - and it might need to be quite large if your allow is metallic...</div><div><br></div><div>Matt<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, 12 September 2022 at 15:28:19 UTC+1 <a rel="nofollow">qkn...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Experts, <div><br></div><div>I am new cp2k user. I am trying to simulate a MD simulation on a metallic alloy and it keeps failing to start a NPT MD. I have a question about the structure boundaries in CP2K. I created the initial box in lammps and visualizing in ovito. Below are the box sizes. Am I converting it correctly for the cp2k simulation. </div><div><br></div><div><div><div><b># LAMMPS data file written by OVITO</b></div><div>208 atoms</div><div>3 atom types</div><div>-0.104644 20.6326618 xlo xhi</div><div>-19.8380928 19.8555032 ylo yhi</div><div>-0.0701645 2.082567 zlo zhi</div></div><div><br></div><div><b>! CP2K Format</b></div><div><div> </div><div> &CELL</div><div> A 21.4280004501 0.0000000000 0.0000000000</div><div> B 0.0000000000 42.9860000610 0.0000000000</div><div> C 0.0000000000 0.0000000000 4.2329998016</div><div> PERIODIC XYZ </div><div> &END CELL</div><div><br></div><div> &TOPOLOGY</div><div> COORD_FILE_NAME AlCuMg.xyz</div><div> COORD_FILE_FORMAT XYZ</div><div> &END</div></div></div><div><br></div><div>Thanks</div><div>Dev Kumar</div><div>Brown University</div><div>Providence, RI </div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>
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