[SIESTA-L] Help with new Hirshfeld population code

[Brad Wells]

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.