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<div>Dear Peter:</div><div><br></div><div>Yes, my mistake. First energy (no symmetry) is</div><div><div>-5752.55335845 Ry.</div><div>while second energy is</div><div>-5752.17735109 Ry.</div><div><br></div><div>Since cell parameters are note small (12.994513, 25.002400, 17.381701 Bohr)</div><div>and I was testing convergence I asked for just 1 K point in both cases. </div><div>May be this the origin of the discrepancy?</div><div><br></div><div>Greetings,</div><div><br></div><div>Bruno</div><br></div><div data-signatureblock="true"><div><br></div><div>Enviado desde Correo de Windows</div><div><br></div></div><div style="padding-top: 5px; border-top-color: rgb(229, 229, 229); border-top-width: 1px; border-top-style: solid;"><div><font face=" 'Calibri', 'Segoe UI', 'Meiryo', 'Microsoft YaHei UI', 'Microsoft JhengHei UI', 'Malgun Gothic', 'sans-serif'" style='line-height: 15pt; letter-spacing: 0.02em; font-family: "Calibri", "Segoe UI", "Meiryo", "Microsoft YaHei UI", "Microsoft JhengHei UI", "Malgun Gothic", "sans-serif"; font-size: 12pt;'><b>De:</b> <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_parent">pblaha@theochem.tuwien.ac.at</a><br><b>Enviado el:</b> martes, 1 de diciembre de 2015 12:16 a. m.<br><b>Para:</b> <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_parent">wien@zeus.theochem.tuwien.ac.at</a></font></div></div><div><br></div><div dir="">
<div class="PlainText">The energies you posted are identical !<br>
<br>
Anyway: I hope you did not just copy the case.klist file from the low to <br>
the high-symmetry case ??<br>
<br>
Otherwise: send me your 2 struct files together with the description of <br>
the chosen calculational parameters (everything which is non-default) to <br>
my private email.<br>
<br>
Am 01.12.2015 um 03:00 schrieb Bruno Landeros:<br>
> I'm studying a molecular crystal in which two different molecules form<br>
> an 1:1 adduct. There are 2 molecules of each kind (4 in total) in the<br>
> unit cell. There are 19 atoms in the asymmetric unit, and since it<br>
> belongs to the P21/c spacegroup, a total of 76 atoms are contained in<br>
> the unit cell. I was trying to find a possible mistake when calculating<br>
> interaction energies and I found the next problem:<br>
><br>
> If I calculate the SCF by manually inserting the 76 positions and giving<br>
> it a P1 symmetry the energy converged to<br>
> -5752.17735109 Ry.<br>
><br>
> If I calculate the SCF by inserting the 19 atoms of the asymmetric unit<br>
> with the correct symmetry and let the program to generate the rest of<br>
> the positions (which where exactly the same as when inserted manually),<br>
> the same functional, same RMT, same K points and same convergence<br>
> criteria the energy converged to<br>
> -5752.17735109 Ry.<br>
><br>
> Transforming the energy difference between the 2 calculations gives 195<br>
> kcal/mol. The same happened when doing the same for other systems.<br>
><br>
> My question is, ¿shouldn't I get the same energy in both calculations<br>
> since it's the same system, same coordinates and the input was prepared<br>
> equally except for the symmetry?<br>
> Since I'm trying to calculate interaction energies using different<br>
> subsystems, some with and some without symmetry, this is a relevant<br>
> question to my research.<br>
><br>
><br>
> Greetings,<br>
><br>
> Bruno L<br>
><br>
><br>
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