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 complex matrices (no inversion) needs twice the memory, it will reduce the effective matrix-size by another factor of sqrt(2). Thus you got the different RKmax.

a) NEVER ignore WARNINGS (unless you read and UNDERSTAND the :WAR message and it is non-critical for your case).

b) You mentioned "2 molecules ...." previously. If this contains H with small RMTs, RKmax=3 is enough. Reduce it in case.in1(c).

Read http://www.wien2k.at/reg_user/faq/rkmax.html



On 12/01/2015 02:02 PM, Laurence Marks wrote:
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 RMT's
such as for H (~0.5) an RKM value around 3 is way too small. You need to
repair this, either using more cores & mpi or something else.

You sound like you have some DFT experience, but I suspect not much with
WIEN2K. Have you tried simpler systems first?

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi

On Dec 1, 2015 01:40, "Bruno Landeros" <brunolande...@hotmail.com
<mailto:brunolande...@hotmail.com>> wrote:

    Yes, there was a WARNING in the total energies.

    RKM for the NOSYM is 3.18 and 3.57 for the symmetric.
    Is this the reason? Should I increase it?

    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 ‎01‎:‎23‎ ‎a. m.
    *Para:* wien@zeus.theochem.tuwien.ac.at
    <mailto:wien@zeus.theochem.tuwien.ac.at>

    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>
    <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>
     > <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>
    <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>
     >  > <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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                                            P.Blaha
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