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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>Yes, there was a WARNING in the total energies.</div><div><br></div><div>RKM for the NOSYM is 3.18 and 3.57 for the symmetric.</div><div>Is this the reason? Should I increase it?<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 01:23 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">One more thought:<br>
<br>
Since these are large cells and one has inversion and the other not, <br>
could it be that due to size-limitations of NMATMAX the complex case (no <br>
symmetry) used a much lower RKMAX ? You also should see a WARNING in <br>
your total energies.<br>
<br>
grep :RKM case.scf for the two cases.<br>
<br>
On 12/01/2015 08:03 AM, Bruno Landeros wrote:<br>
> The first time I generated the Nosymm structure file was by using the 76<br>
> posiciones generated by a first symmetric scf calculation (no coordinate<br>
> optimization), so the same coordinates where used in both cases.<br>
><br>
> To be sure, I run again the Nosymm structure file but accepted the new<br>
> structfile suggested by the SGROUP program, which detected the corrected<br>
> symmetry and this gave the energy I just mentioned here, so in principle<br>
> they are equivalent.<br>
><br>
> Would you like me to send you the case.struct files with the<br>
> specifications I gave with init_lapw?<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 12:53 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>
> 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<br>
> 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<br>
> calculating<br>
> > > interaction energies and I found the next problem:<br>
> > ><br>
> > > If I calculate the SCF by manually inserting the 76 positions and<br>
> 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<br>
> 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<br>
> 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<br>
> 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<br>
> 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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> --------------------------------------------------------------------------<br>
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