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.
