Greetings,
Citando Francisco M Neto <[EMAIL PROTECTED]>:
> I made sure I had the support libraries (MPI, scalapack, BLACS...), but
> the documentation is too confuse and it doesn't include any instruction about
> how to proceed.
I realized I was making some mistakes, and in fact using the w
According to Eliseo Ruiz:
>
> Dear Colleagues,
>
> I would like to obtain the wavefunction coefficients in the .WFS file for
> a calculation of a molecule
> by using siesta. I tried with WriteWaveFunctions and the WaveFuncKPoints
> block but it does not work,
> probably is only for periodic
Hi
does anybody have a LDA (CA) pseudopotential for F?
[]s,
Roberto
Greetings!
After having some work skewing through the pgf90.make file, I have finally
managed to get siesta to compile on a cluster here. Now, I have another
problem: how can I make sure that the version I got from the compilation is, in
fact, the parallel version of siesta?
I made sure I had
Dear Colleagues,
I would like to obtain the wavefunction coefficients in the .WFS file for a
calculation of a molecule
by using siesta. I tried with WriteWaveFunctions and the WaveFuncKPoints block
but it does not work,
probably is only for periodic systems using k-points in the calculation.
Dear Riccardo Ruali,
thank you very much for the answer!
I'm glad that it is possible, because anyway, I need only
structural properties of the system with charged defects.
Thank you very much for your advise!
Best regards,
Ivetta
Hello Ivetta.
> is it possible to obtain converged result conductiong structural
> relaxations for the charged systems (NetCharge not eq. to 0) with
> non-cubic symmetry, using the SIESTA code?
As far as I understand of this tricky issue the answer is "yes". The deal is
that depending on your c
Hello,
has anybody out there a pseudo for Rb ?
Thank you
Lubo Smrcok
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