<div dir="ltr"><div>The energy at 10.0 A is not a well behaved as "real large
distance"... remember the ion interact throw coulomb interaction,
charges of +1 and -1 have a interaction energy at 10.0 A of 1.4 eV, if
we use this <span><span>crude approximation, the energy of the minima is
-4.5 eV respect to "converged large distance". Also you can calculate
the isolated Na⁺ and Cl⁻, to get the infinite distance reference. <br></span></span></div><div><span><span>But
if you want numeric accuracy, you need to use a better basis set at
least, with diffuse and TZ, and maybe another functional. </span></span></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El mié., 8 jul. 2020 a las 8:22, mejdeddine mokhtar (<<a href="mailto:mejdit...@gmail.com">mejdit...@gmail.com</a>>) escribió:<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">Hi Travis,<div>I meant that it should be -4.2 or -4.3, I found from another code (GPAW) the right curve but using cp2k I'm unable to get it. I think some parameters should be set correctly. </div><div><br></div><div>Best.</div><div><br></div><div>Mejdeddine</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le mer. 8 juil. 2020 à 13:05, Travis <<a href="mailto:polla...@gmail.com" target="_blank">polla...@gmail.com</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi,<div><br></div><div>I think you've converted incorrectly. Minimum at 2.5 Angstroms is -3.12 eV based on the data above.</div><div><br></div><div>-T<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, July 8, 2020 at 5:26:06 AM UTC-4 <a href="mailto:mej...@gmail.com" target="_blank">mej...@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">I appreciate your answer. <div>Unfornatullay, I used your values to plot the binding energy curve and I didn't get the right curve as it should. The bong length is around 2.5 however the minimum energy is wrong, It should be -4.2 eV. </div><div>All the energies were referenced against the energy at a large distance (E - Eref) where Eref=E[-1].</div><div>The x-axis was the distances and the y-axis was (E -Eref) / Hartree. I've attached the plot. </div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le mer. 8 juil. 2020 à 05:42, Lucas Lodeiro <<a rel="nofollow">el...@gmail.com</a>> a écrit :<br></div></div><div class="gmail_quote"><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>Hello Mejdeddine,</div><div><br></div><div>for non-periodic calculations, you need to set "PERIODIC NONE" in &CELL subsection too, to avoid pair interactions. Also, the cell need to be grosser than the system density. I guess at large distances the system will be Na⁺ and Cl⁻... for that the cell need to be, in the bond direction, the bond distance + twice the ionic radii of the biggest ion to ensure the density is zero at the borders, this is ~3.5 A due to the ionic radii of Cl⁻ is 1.7 A.</div><div>Using WAVELET solver needs a cubic box, so, if you want to compute the system at 10.0 A distance, the box will be 17.0A and cubic. With a cell of 10.0 A, you will have problems of non-zero density at 4.0 A distance, I guess.<br></div><div><br></div><div>Otherwise, the EPSs values must be equal for SCF and OUT_SCF, and the DEFAULT could be tightest (I use order of -6 and -12 respectively). And, the number of inner cycles, is useful less steps to use the outer cycles and improve the convergence.<br></div><div><br></div><div>Changing those things I get:</div><div>DIST (A) ENERGY(Ha)<br></div><div>1.0 -60.135198879741978<br>1.5 -61.855322129770521<br>2.0 -62.197077891951885<br>2.5 -62.227919856240661<br>3.0 -62.207241440696443<br>3.5 -62.182709877371700<br>4.0 -62.162755189608077<br>4.5 -62.148301846426023<br>5.0 -62.138459966222577<br>5.5 -62.131738730461414<br>6.0 -62.126565992226809<br>6.5 -62.122559283798338<br>7.0 -62.119778885873323</div><div>7.5 -62.118151081860589<br>8.0 -62.117267918233409</div><div>8.5 -62.116553100338109<br>9.0 -62.115268838231749</div><div>9.5 -62.114008578635961</div><div>10.0 -62.113128520139142</div><div><br></div><div>The minima is near 2.5 A, but I guess 2.6 A is closer... It is a coarse grid for the potential profile.</div><div>Also, the sentence "tend to 1.5 eV even at a large distance.", <span lang="en"><span title="">according to what I understand this value is arbitrary. At calculations this energy will be the energy of isolated Cl⁻ plus isolated Na⁺... But is a pseudopotential calculation, changing the pseudo or functional, the value will change. The important value is the energy <span lang="en"><span title="">depth of the minima with respect to the large converged distance. The large distance would be a coulomb r⁻¹ behavior.</span></span></span></span></div><div><br></div><div>I attach the input that I use to obtain list values.</div><div><br></div><div>Regards - Lucas Lodeiro<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El mar., 7 jul. 2020 a las 10:21, mejdeddine mokhtar (<<a rel="nofollow">mej...@gmail.com</a>>) escribió:<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">Thank's for your clarification. <div>The curve should be showing a minimum of around 2.5 Angstrom and then tend to 1.5 eV even at a large distance. What I found is completely wrong, even after setting the &TOPOLOGY &CENTER COOR.</div><div>I used the script below and the distance between both atoms is setting in the bash script. Any help would be appreciated. </div><div>The curve should look like the one I've attached below. <br><div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le mar. 7 juil. 2020 à 14:31, Patrick Gono <<a rel="nofollow">pat...@gmail.com</a>> a écrit :<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 Mejdeddine,</div><div><br></div><div>You are using a non-periodic Poisson solver, suitable for this system of isolated atoms. However, the cell dimensions and atomic coordinates have to be chosen in such a way that the electronic density on the edges of the unit cell is negligible. Keep in mind that the cubic unit cell is situated with one corner in location (0, 0, 0) and the opposite corner in (10, 10, 10) Center the atoms in the middle of the cell, either manually, or by switching on the <code><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/CENTER_COORDINATES.html" rel="nofollow" target="_blank">CENTER_COORDINATES</a> <span style="font-family:arial,sans-serif">statement in the</span><code><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY.html" rel="nofollow" target="_blank"> TOPOLOGY</a></code></code><code> <span style="font-family:arial,sans-serif">section, which should center them in the middle of the unit cell by default.<br></span></code></div><div><code><span style="font-family:arial,sans-serif"><br></span></code></div><div><code><span style="font-family:arial,sans-serif">Apart from that, I don't see any other immediate issue. What binding energy plot do you get? What is strange about it? <br></span></code></div><div><code><span style="font-family:arial,sans-serif"><br></span></code></div><div><code><span style="font-family:arial,sans-serif">Yours sincerely,</span></code></div><div><code><span style="font-family:arial,sans-serif">Patrick Gono</span></code><br></div><div><code><code></code></code></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 6 Jul 2020 at 14:56, mejdeddine mokhtar <<a rel="nofollow">mej...@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">Dear CP2K developers and users,<div><br></div><div>I've tried to compute the binding energy of Na _ Cl (singlet state so the Multiplicity should be 1)but I got a strange curve at large distances. I don't have a lot o experience in using cp2k so I attached the script that I've used to calculate the potential energy at varying distance. Could someone check if I did something wrong? any help would be appreciated. </div><div><br></div><div>&GLOBAL</div><div> PROJECT NaCl</div><div> RUN_TYPE ENERGY </div><div>&END GLOBAL</div><div><br></div><div>&FORCE_EVAL</div><div><br></div><div> METHOD Quickstep</div><div> &DFT</div><div> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS </div><div> CHARGE 0</div><div> MULTIPLICITY 1</div><div><br></div><div> &MGRID</div><div> CUTOFF [Ry] 400 </div><div> &END</div><div><br></div><div> &QS</div><div> METHOD GPW </div><div> EPS_DEFAULT 1.0E-6 </div><div> &END</div><div><br></div><div> &POISSON # POISSON solver for non-periodic calculation</div><div> PERIODIC NONE</div><div> PSOLVER WAVELET</div><div> &END</div><div> &SCF </div><div> SCF_GUESS ATOMIC ! can be used to RESTART an interrupted calculation</div><div> MAX_SCF 300</div><div> EPS_SCF 1.0E-6 ! accuracy of the SCF procedure typically 1.0E-6 - 1.0E-7</div><div> &OT</div><div> PRECONDITIONER FULL_SINGLE_INVERSE</div><div> MINIMIZER DIIS</div><div> &END OT</div><div> &MIXING</div><div> METHOD BROYDEN_MIXING</div><div> ALPHA 0.4</div><div> BETA 1.5</div><div> NBROYDEN 8</div><div> &END MIXING</div><div> &OUTER_SCF ! repeat the inner SCF cycle 10 times<br></div><div> MAX_SCF 100</div><div> EPS_SCF 1.0E-5 ! must match the above</div><div> OPTIMIZER DIIS</div><div> &END</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL PBE<br></div><div> &END XC_FUNCTIONAL </div><div> &END XC</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL </div><div> ABC [angstrom] 10.00 10.00 10.00<br></div><div> &END CELL</div><div> &COORD</div><div>Na 0.0 0.0 0.0 </div><div>Cl 0.0 0.0 MYDIST</div><div> &END COORD</div><div> &TOPOLOGY</div><div> CONNECTIVITY GENERATE</div><div> &GENERATE</div><div> BONDLENGTH_MAX 9</div><div> &END</div><div> &END</div><div> &KIND Na </div><div> BASIS_SET DZVP-MOLOPT-SR-GTH </div><div> POTENTIAL GTH-PBE </div><div> &END KIND</div><div> &KIND Cl</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div><div><br></div><div><br></div></div><div>The bash script used to get the calculation running is the following: </div><div><br></div><div><div>rm -f ener_profile</div><div><br></div><div>#for dist in `seq 2.3 0.1 6.0`</div><div>for dist in 4.0 5.0 6.0 7.0 8.0 10.0; do</div><div><br></div><div> #</div><div> # compute energy </div><div> # </div><div> echo "Computing potential energy for distance $dist"</div><div> sed "s/MYDIST/${dist}/g" mode1.inp > inp</div><div> cp2k.popt inp > out </div><div> ener=`grep ' ENERGY| Total FORCE_EVAL' out | awk '{print $NF}'`</div><div> echo $dist $ener >> ener_profile</div><div><br></div><div>done</div></div><div><br></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 rel="nofollow">cp...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/0798c015-5b94-4175-9179-71f3c2a5b5e3o%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/0798c015-5b94-4175-9179-71f3c2a5b5e3o%40googlegroups.com</a>.<br>
</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 rel="nofollow">cp...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAPL1_v95qaJijWmSD31i3%2B3RLU-QrDakeNe12fgb0DG6ELi%2BpQ%40mail.gmail.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/CAPL1_v95qaJijWmSD31i3%2B3RLU-QrDakeNe12fgb0DG6ELi%2BpQ%40mail.gmail.com</a>.<br>
</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 rel="nofollow">cp...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAHBAvwt1JXXfps0wB3CxPi7PpZxOcPn5BDbwjhrM204H8eoP5A%40mail.gmail.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/CAHBAvwt1JXXfps0wB3CxPi7PpZxOcPn5BDbwjhrM204H8eoP5A%40mail.gmail.com</a>.<br>
</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 rel="nofollow">cp...@googlegroups.com</a>.<br></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAOFT4PKcbV-0HiTsT7fo%3DU3WYbWm1YX4dUgiuqh33NLo3NZwgQ%40mail.gmail.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/CAOFT4PKcbV-0HiTsT7fo%3DU3WYbWm1YX4dUgiuqh33NLo3NZwgQ%40mail.gmail.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: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/eb1ccb3e-bbe7-4605-ac2b-eebdddafa6c0n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/eb1ccb3e-bbe7-4605-ac2b-eebdddafa6c0n%40googlegroups.com</a>.<br>
</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/CAHBAvws6qYMiXEBgoHCWV9d3zbTt2b4%3Dt%3D0j4UYou-qgtp8g7Q%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAHBAvws6qYMiXEBgoHCWV9d3zbTt2b4%3Dt%3D0j4UYou-qgtp8g7Q%40mail.gmail.com</a>.<br>
</blockquote></div>