[GSAS-II] non-negative constraint of occupancy

[Jonathan WRIGHT]

Hi Brian

Aren't hard limits useful during structure "solution"? They might reduce 
the size of search space and increase the radius of convergence.

Cheers,

Jon

> In any case, a constraint would serve to hide that something is wrong 
> with your result. A restraint would make it harder to do that, but still 
> is not addressing the problem.
> 
> Brian
> 
>> On Nov 19, 2019, at 10:17 AM, Hao Liu via GSAS-II <gsas-ii at aps.anl.gov 
>> <mailto:gsas-ii at aps.anl.gov>> wrote:
>>
>> Hi,
>>
>> Is there a way to constrain the atomic occupancy to be non-negative?
>>
>> Thanks,
>> Hao
>> -- 
>> Hao Liu, Ph.D.
>> Assistant Professor
>> Chemistry Department, Binghamton University
>> 4400 Vestal Parkway East, NY 13902
>> Tel: +1 (607) 777-4671
>> Group website <http://chemiris.chem.binghamton.edu/LIU/liu.html>
>> _______________________________________________
>> GSAS-II mailing list
>> GSAS-II at aps.anl.gov <mailto:GSAS-II at aps.anl.gov>
>> https://mailman.aps.anl.gov/mailman/listinfo/gsas-ii
> 
> 
> 
> _______________________________________________
> GSAS-II mailing list
> GSAS-II at aps.anl.gov
> https://mailman.aps.anl.gov/mailman/listinfo/gsas-ii
>