Dear SIESTA developers,
I found a very wired issue of SIESTA. I compiled BLAS and LAPACK (or use
linalg.a) for the lapack and blas. It can write .WFS functions for small
systems(< ~ 1000 orbitals), but for large systems (such as ~ 3000 orbitals), it
cannot wite the wavefunctions anymore! I have the following segment in the .fdf
file:
WriteWaveFunctions .true.
%block WaveFuncKPoints
0.000 0.000 0.000 2546
%endblock WaveFuncKPoints
Furthermore, when I compile SIESTA with PGI and include its acml library, it
can actually generate the wavefunctions for this system. But PGI is not
installed on my computational cluster and it is not cheap. I wonder if you have
any ideas of fixing this bug? Thanks,
Cherry
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