Top Page > Browsing

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? Best, Jhon W.

Page: [1]

Re: POSSIBLE Bug on JX with Energy.Decomposition ON ( No.1 ) Date: 2019/10/17 14:27 Name: Naoya Yamaguchi Hi, Please take a look at the following: http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2465 Regards, Naoya Yamaguchi Re: POSSIBLE Bug on JX with Energy.Decomposition ON ( No.2 ) Date: 2019/10/20 11:04 Name: Jhon W. Gonzalez The solution proposed at the end of the thread worked perfectly. The results under both conditions are the same.

Page: [1]