Andrea Zen
Andrea Zen
Dear @prckent and @markdewing, it took me some time and effort to discover the source of the unreasonable energies I was initially obtaining. If you did know about the issue...
@prckent I'm sorry, I thought it was still to be fixed. So, this one is a "new" bug.
Ok, the nexus script below yields correct results for `H2O.xyz` equal to: ```shell 3 O 0.000000 0.000000 0.000000 H 0.000000 0.757160 0.586260 H 0.000000 0.757160 -0.586260` ``` and totally wrong...
@aannabe I am a little puzzled to know qmcpack ignores the cutoff. Why are them written in the xml file then? Also, this is from the qmcpack output: ``` Adding...