Re: [Wien] SCF and symmetry

Peter may be busy. The RKM value is critically important, and you cannot compare different values. I guess you are running on a single node without mpi, and the RKM value has been automatically reduced to avoid going beyond the memory limits (set via NMATMAX). Unless you have small minimum

Re: [Wien] SCF and symmetry

As Laurence said, you cannot compare energies with different RKmax. Wien2k truncates RKMAX, if this would lead to matrices larger than NMATMAX (specified during installation with siteconfig) to avoid overloading/paging your machine (and making it "unusable"). In addition, since a case with

Re: [Wien] SCF and symmetry

Typos in your energies? On Mon, Nov 30, 2015 at 8:00 PM, Bruno Landeros wrote: > 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

Re: [Wien] SCF and symmetry

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

Re: [Wien] SCF and symmetry

Dear Laurence Marks: Yes, I'm sorry. First energy is: -5752.55335845 Ry Second energy is -5752.17735109 Ry Enviado desde Correo de Windows De: Laurence Marks Enviado el: ‎lunes‎, ‎30‎ de ‎noviembre‎ de ‎2015 ‎09‎:‎06‎ ‎p. m. Para: wien@zeus.theochem.tuwien.ac.at Typos in

Re: [Wien] SCF and symmetry

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

Re: [Wien] SCF and symmetry

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

Re: [Wien] SCF and symmetry

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.