Hi Alberto,
Thanks for alerting me to the newer version of Siesta. I compiled it in
my Cygwin environment with MPI, NetCDF and O3 optimisations and it
produced sensible results on my silica test case. Whatever has changed
between versions seems to have fixed the problem. :-)
Thanks.
Brad.
On 6/10/2012 9:28 PM, Alberto Garcia wrote:
Hi, Brad,
Please try the updated version (siesta-3.1-pl11) from the Siesta website.
Best regards,
Alberto
On Sat, Oct 6, 2012 at 6:32 AM, Brad Wells <[email protected]> wrote:
Hi Siesta Users,
I am interested in using the new Hirshfeld code for calculating partial
charges, as these are very important for the types of systems that I study.
However after trying the code on a simple test case of alpha quartz (SiO2) I
can't get any reasonable answers out of it.
I have compiled Siesta on Cygwin, using a range of options (with NetCDF and
without, parallel and serial, O2 and O3 optimisations, ect) and nothing
seems to work. Either the program crashes with a Segmentation fault or
gives the charges for the atoms as NaN.
Does anyone have an example calculation that they have gotten to work so
that I can use that as a test to make sure that there are no compilation
issues. The smaller the better obviously so that I am not using a lot of
CPU time. Currently I have no idea why the code does not work.
Thanks,
Brad.
