Dear Siesta users,
I have two questions related to the calculation of the electronic structure of
In2O3 in Siesta:
1) The optimization of the atomic positions using the MD/CG method results in
very long runs
for 80 atoms using the DZP basis, and the wallclock time limit is exhausted.
The CG after a restart seems to take the last updated DM results, but, for some
reason, it i
s not able to reuse all the optimization-related parameters. So, after each
restart,
the CG iterations start essentially from the the new initial point every time.
This makes it very difficult to achieve an unambiguous convergence to just one
(global) minimum.
Is there any way for the CG to reuse its most recent sets of parameters.
2) The number of bands in the valence is 192, for spin-unpolarized
calculations, irrespective of the numerical orbital basis used (SZ or DZP).
Does this number have any physical explanation? -
I know that other codes, i.e., FLAPW produce 92 valence bands instead.
Thanks.
Regrads,
Andrey Semichaevsky
