Hello SIESTA users, I am getting this info in the ION file: (running the simple water example)
O Z= 8 Mass= 16.000 Charge= 0.17977+309 H Z= 1 Mass= 1.0100 Charge= 0.17977+309 I compiled SIESTA 3.1 with Intel 11 and gfortran (under CentOS 5.6 64bits), and I am getting the error for the charges in both cases. Any ideas are welcome! Regards, Camps
