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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.
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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
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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.
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