Dear prof. Pablo,
I rally dnt know the actual cause of the problem, but I have seen that
there are discussions in the forum on same issue. For running smeagol, for
the electronic structure part the siesta_1.3f1p version is used.
Calculations with siesta.2.0 version is running successfully.
I
Dear Asa,
Pablo is right, this sounds more like a Smeagol problem ... in
particular if the problem does not happen with Siesta (note however that
Smeagol runs on Siesta 1.3). Please re-post your message, with details
which will allow us to understand, at:
smeagol-disc...@lists.tchpc.tcd.ie
Dear SIESTA users,
I need to obtain the gradient and the laplacian of the molecular total energy
with respect to basis functions coefficients.
Since this may sound strange, to explain more clearly: the DFT orbitals are
expanded on a basis. So the energy is a function of all the expansion
Hello Everybody;
I am a beginner using SIESTA.
I am trying compiling using ifort v. 10 with mkl 8.0
I get always the same error message:
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ifort -c -r8 -O3 -xP m_fdf_global.F90
fortcom: Error:
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