<div dir="ltr"><div>Dear Fabian</div><div><br></div><div>
<div>I am interested in studying the structural, electronic, and optical properties of periodic systems. I
used to calculate the gas phase using Gaussian software. Now for the first time, I want to calculate in solid-state by cp2k. I have got some basic questions about periodic calculations. Please forgive me if I am asking very general questions, and so many....!<br></div><div><br></div><div>I want to start from the crystal X-ray structure...you can see it in the attached file!</div><div><br></div><div>1)
Can I replace some of its atoms with arbitrary atoms? for example F
atom instead of H atom... If I can, I must do calculations by cell-opt
run type??? or geo-opt is also good?!
</div><div><br></div><div> 2) As you see in the attached file, in my x-ray unit cell, there are some atoms outside of the box.
<span lang="en"><span><span>Should such atoms be deleted before converting the CIF file to XYZ format? or not?</span></span></span></div><div><span lang="en"><span><span><br></span></span></span></div><div><span lang="en"><span><span>3)
<span lang="en"><span><span>Can this structure be investigated in 2D?<br></span></span></span></span></span></span></div><div><span lang="en"><span><span><br></span></span></span></div><div><span lang="en"><span><span>4)
<span lang="en"><span><span>If I want to investigate the electronic and
optical properties of this structure, can I use the single unit
cell or should it be in the form of a supercell? Are the properties of
the unit cell and supercell different?</span></span></span></span></span></span></div><div><span lang="en"><span><span><span lang="en"><span><span><br></span></span></span></span></span></span></div><div><span lang="en"><span><span><span lang="en"><span><span>5)
<span lang="en"><span><span>There is an important physical concept in the solid-state called k point!
<span lang="en"><span><span>Is it necessary to enter its keyword ?! or it is set by default...I don't know?
<span lang="en"><span><span>Do you think I should enter it in the input file?</span></span></span> whether unit-cell or supercell!</span></span></span></span></span></span></span></span></span></span></span></span></div><div><span lang="en"><span><span><span lang="en"><span><span><span lang="en"><span><span><span lang="en"><span><span> <br></span></span></span></span></span></span></span></span></span></span></span></span></div><div><span lang="en"><span><span><span lang="en"><span><span><span lang="en"><span><span><span lang="en"><span><span><br></span></span></span></span></span></span></span></span></span></span></span></span></div><div><span lang="en"><span><span><span lang="en"><span><span><span lang="en"><span><span><span lang="en"><span><span>
<span> <span><span>I am very sincerely eager to get an answer?</span></span> <span><span>please.</span></span></span> <br></span></span></span></span></span></span></span></span></span></span></span></span></div><div><span lang="en"><span><span><span lang="en"><span><span><span lang="en"><span><span><span lang="en"><span><span><br></span></span></span></span></span></span></span></span></span></span></span></span></div><div><span lang="en"><span><span><span lang="en"><span><span><span lang="en"><span><span><span lang="en"><span><span>Thanks a lot for helping</span></span></span></span></span></span></span></span></span></span></span></span></div>
</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jun 29, 2021 at 12:05 AM Tahere Kheshti <<a href="mailto:tahere...@gmail.com" target="_blank">tahere...@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 dir="ltr"><div>Dear Thomas <br></div><div><br></div><div>
<span lang="en"><span><span>Thanks for your helping!</span></span><span><span>
</span></span><span><span>I am a new user and I do not know some points.</span></span><span><span><br></span></span></span></div><div><span lang="en"><span><span><br></span></span></span></div><div><span lang="en"><span><span>
</span></span><span><span>Do you mean to use the default value for the number of optimization steps?</span></span><span><span>
</span></span><span><span><br></span></span></span></div><div><span lang="en"><span><span>Yes, unfortunately in the convergence of SCF, DIIS switched to SD, you suggested that I reduce the size.</span></span> <span><span>What value is good?</span></span></span>
</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jun 28, 2021 at 11:57 PM <a href="mailto:fa...@gmail.com" target="_blank">fa...@gmail.com</a> <<a href="mailto:fabia...@gmail.com" target="_blank">fabia...@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>Hi</div><div><br></div><div>Your initial guess seems to be pretty bad: The structure at step 0 has a pressure of 5'546'592 bar and the first BFGS iteration reduces the energy by more than 50 Hartree, which is enormous. The volume of your cell increases by a factor of 2 over the 30 BFGS iterations. Maybe you could try to improve the initial configuration. This would certainly help the convergence of the SCF and BFGS.</div><div><br></div><div>Cheers Fabian<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, 28 June 2021 at 20:50:52 UTC+2 tkuehne 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>Dear Tahere, <div><br></div><div>your geometry optimization is far from being converged. Instead of limiting the number </div><div>of optimization steps to 30, better simply rely on the convergence criteria. </div><div>SCF convergence, however, is much better when OT switches into the SD fallback mode </div><div>is always bad news. Try to reduce the OT stepsize …</div><div><br></div><div>Best, </div><div>Thomas<br><div><br><blockquote type="cite"></blockquote></div></div></div><div><div><div><blockquote type="cite"><div>Am 28.06.2021 um 17:39 schrieb Tahere Kheshti <<a rel="nofollow">tah...@gmail.com</a>>:</div><br></blockquote></div></div></div><div><div><div><blockquote type="cite"><div><div dir="ltr"><div>Hello everyone</div><div>I am attaching the input and output files. As you see
none of the criteria for optimized geometry
has been reached.
<span lang="en"><span><span>Do I need to increase the number of optimization steps?</span></span></span> how many is enough? (my structure has 114 atoms)</div><div><span lang="en"><span><span>Are the number of inner and outer SCF steps appropriate?</span></span></span></div><div><span lang="en"><span><span><br></span></span></span></div><div><span lang="en"><span><span>
<span lang="en"><span><span>Can you please tell me your suggestions?</span></span></span></span></span></span></div><div><span lang="en"><span><span><span lang="en"><span><span>Thanks<br></span></span></span>
</span></span></span></div><div><span lang="en"><span><span> <br></span></span></span>
</div></div><div><br></div></div></blockquote></div></div></div><div><div><div><blockquote type="cite"><div>
-- <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 rel="nofollow">cp...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAJwLP85QLZ%2BPDgx7g3kzzPYLoFunGWfUuEfVcaG54zoL%3D2UW7w%40mail.gmail.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/CAJwLP85QLZ%2BPDgx7g3kzzPYLoFunGWfUuEfVcaG54zoL%3D2UW7w%40mail.gmail.com</a>.<br>
<span><In2Cl10C20H12Br4N4F8pbc.inp></span><span><In2Cl10C20H12Br4N4F8pbc.out></span></div></blockquote></div></div><br><div>
<div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">==============================</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Thomas D. Kühne</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Dynamics of Condensed Matter</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Chair of Theoretical Chemistry</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">University of Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Warburger Str. 100</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">D-33098 Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Germany</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a rel="nofollow">tho...@upb.de</a></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href="tel:+49%205251%20605726" value="+495251605726" rel="nofollow" target="_blank">+49/(0)5251/60-5726</a></div></div></div></div></div>
</div>
<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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/7cd7f77f-10fe-48ea-bb14-c46c64ebca6bn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/7cd7f77f-10fe-48ea-bb14-c46c64ebca6bn%40googlegroups.com</a>.<br>
</blockquote></div>
</blockquote></div>