One more thought:
Since these are large cells and one has inversion and the other not,
could it be that due to size-limitations of NMATMAX the complex case (no
symmetry) used a much lower RKMAX ? You also should see a WARNING in
your total energies.
grep :RKM case.scf for the two cases.
On 12/01/2015 08:03 AM, Bruno Landeros wrote:
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.
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.
Would you like me to send you the case.struct files with the
specifications I gave with init_lapw?
Enviado desde Correo de Windows
*De:* pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>
*Enviado el:* martes, 1 de diciembre de 2015 12:53 a. m.
*Para:* wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.tuwien.ac.at>
No. This is a huge E-difference which must come from something very
severe. Did you compare the distances in the 2 case.outputnn file or
compare the structures in xcrysden.
On 12/01/2015 07:37 AM, Bruno Landeros wrote:
> Dear Peter:
>
> Yes, my mistake. First energy (no symmetry) is
> -5752.55335845 Ry.
> while second energy is
> -5752.17735109 Ry.
>
> Since cell parameters are note small (12.994513, 25.002400, 17.381701
Bohr)
> and I was testing convergence I asked for just 1 K point in both cases.
> May be this the origin of the discrepancy?
>
> Greetings,
>
> Bruno
>
>
> Enviado desde Correo de Windows
>
> *De:* pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>
> *Enviado el:* martes, 1 de diciembre de 2015 12:16 a. m.
> *Para:* wien@zeus.theochem.tuwien.ac.at
> <mailto:wien@zeus.theochem.tuwien.ac.at>
>
> The energies you posted are identical !
>
> Anyway: I hope you did not just copy the case.klist file from the low to
> the high-symmetry case ??
>
> Otherwise: send me your 2 struct files together with the description of
> the chosen calculational parameters (everything which is non-default) to
> my private email.
>
> Am 01.12.2015 um 03:00 schrieb Bruno Landeros:
> > I'm studying a molecular crystal in which two different molecules form
> > an 1:1 adduct. There are 2 molecules of each kind (4 in total) in the
> > unit cell. There are 19 atoms in the asymmetric unit, and since it
> > belongs to the P21/c spacegroup, a total of 76 atoms are contained in
> > the unit cell. I was trying to find a possible mistake when
calculating
> > interaction energies and I found the next problem:
> >
> > If I calculate the SCF by manually inserting the 76 positions and
giving
> > it a P1 symmetry the energy converged to
> > -5752.17735109 Ry.
> >
> > If I calculate the SCF by inserting the 19 atoms of the asymmetric
unit
> > with the correct symmetry and let the program to generate the rest of
> > the positions (which where exactly the same as when inserted
manually),
> > the same functional, same RMT, same K points and same convergence
> > criteria the energy converged to
> > -5752.17735109 Ry.
> >
> > Transforming the energy difference between the 2 calculations
gives 195
> > kcal/mol. The same happened when doing the same for other systems.
> >
> > My question is, ¿shouldn't I get the same energy in both calculations
> > since it's the same system, same coordinates and the input was
prepared
> > equally except for the symmetry?
> > Since I'm trying to calculate interaction energies using different
> > subsystems, some with and some without symmetry, this is a relevant
> > question to my research.
> >
> >
> > Greetings,
> >
> > Bruno L
> >
> >
> > _______________________________________________
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>
> --
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