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<div data-externalstyle="false" dir="ltr" style="font-family: 'Calibri', 'Segoe UI', 'Meiryo', 'Microsoft YaHei UI', 'Microsoft JhengHei UI', 'Malgun Gothic', 'sans-serif';font-size:12pt;"><div>The first time I generated the Nosymm structure file was by using the 76 posiciones generated by a first symmetric scf calculation (no coordinate optimization), so the same coordinates where used in both cases.</div><div><br></div><div>To be sure, I run again the Nosymm structure file but accepted the new structfile suggested by the SGROUP program, which detected the corrected symmetry and this gave the energy I just mentioned here, so in principle they are equivalent.</div><div><br></div><div>Would you like me to send you the case.struct files with the specifications I gave with init_lapw? <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 12:53 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">No. This is a huge E-difference which must come from something very <br>
severe. Did you compare the distances in the 2 case.outputnn file or <br>
compare the structures in xcrysden.<br>
<br>
On 12/01/2015 07:37 AM, Bruno Landeros wrote:<br>
> Dear Peter:<br>
><br>
> Yes, my mistake. First energy (no symmetry) is<br>
> -5752.55335845 Ry.<br>
> while second energy is<br>
> -5752.17735109 Ry.<br>
><br>
> Since cell parameters are note small (12.994513, 25.002400, 17.381701 Bohr)<br>
> and I was testing convergence I asked for just 1 K point in both cases.<br>
> May be this the origin of the discrepancy?<br>
><br>
> Greetings,<br>
><br>
> Bruno<br>
><br>
><br>
> Enviado desde Correo de Windows<br>
><br>
> *De:* pblaha@theochem.tuwien.ac.at <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_parent">mailto:pblaha@theochem.tuwien.ac.at</a>><br>
> *Enviado el:* martes, 1 de diciembre de 2015 12:16 a. m.<br>
> *Para:* wien@zeus.theochem.tuwien.ac.at<br>
> <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_parent">mailto:wien@zeus.theochem.tuwien.ac.at</a>><br>
><br>
> 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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