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
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
Typos in your energies?
On Mon, Nov 30, 2015 at 8:00 PM, 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
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
Dear Laurence Marks:
Yes, I'm sorry. First energy is:
Second energy is
Enviado desde Correo de Windows
De: Laurence Marks
Enviado el: lunes, 30 de noviembre de 2015 09:06 p. m.
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:
Yes, my mistake. First energy (no symmetry) is
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
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.
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