Thank you very much. I am relieved to say that it finally works.
With kind regards and many thanks
Kurt Lejaeghere
Citeren "Peter Blaha" :
> I checked your files and could verify the problem.
>
> You have to change inSRC_lapw1/lopw.f
> ...
>90 CONTINUE
>
I checked your files and could verify the problem.
You have to change inSRC_lapw1/lopw.f
...
90 CONTINUE
IF (HL .LE. 1.0D-3) GOTO 10
...
the value of 1.0d-3 to 1.0d-2
Short explanation: This routine attaches to each LO a plane wave (K_n) and
che
Dear wien2k mailing list users
Considering the question
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012785.html
and the answers considered in
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012789.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-April/012795.h
The total number of electrons is large too, such that the
multiplication factor remains equal to 1.0.
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1328.0 1327.99964 1.0
I will try tailoring the linearization energies, as you suggest.
Hopefully this will yield better results.
Than
I have tried out all of your ideas:
> Assuming that there is nothing wrong with your LAPACK (sometimes there
> is), normally I run across this type of problem when something has
> gone wrong with the potential due to a bad initial density (from
> dstart)
The problem mostly occurs only after a few
:NEC 1e-3 away is LARGE, not small. How big is the second term (which
is a multiplying scalar) -- it should be at most different from one in
the last digit. However, this may not be the issue.
I would suggest tailoring your linearization energies a bit. There is
a unexplained (to me anyway) "ghost
This problem is harder to pin down because (in my experience) the
problem is normally not in lapw1 but somewhere else.
What "Cholesky INFO" means is that the Hamiltonian is not positive
definite, so the LAPACK routine to factorize the Hamiltonian is
failing. It gives (from the documentation) when
Dear WIEN mailing list members
while using WIEN2k version 9.2 for a system containing Fe and Mo I
obtained the following notification in *lapw1*.error:
Cholesky INFO = 3166
'SECLR4' - POTRF (Scalapack/LAPACK) failed.
The studied case is a 64-atom supercell of Fe/Mo containing Mo/Fe
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