SOLVED Bug on JX with Energy.Decomposition ON|
- Date: 2019/10/20 11:05
- Name: Jhon W. Gonzalez
- Dear colleagues,
I think I found a bug in OPENMX v3.8.5 that affects the generation of the scfout file (I guess), needed for the JX program.
For the option Energy.Decomposition is ON, I get that J is "-nan" for all the elements pairs.
When the option Energy.Decomposition is OFF, I get a proper value.
Can anyone confirm this bug?