[Wien] Error (bug?) in 3ddens

[Ruh, Thomas]

Hi,


to my knowledge there should not be any single precision numbers in 3ddens - but I will check more thorougly (the difference is suspiciously tiny).

Can you still send me the specific case? Since you said it is special, I have another idea I would like to check.


Cheers,

Thomas

________________________________
Von: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> im Auftrag von Laurence Marks <L-marks at northwestern.edu>
Gesendet: Mittwoch, 27. Februar 2019 17:36
An: A Mailing list for WIEN2k users
Betreff: [Wien] Error (bug?) in 3ddens

One of my students encountered an error which looks to me like a bug in 3ddens:

Reduction failed at atom:           3
 Length of reduced vector larger than rmt!   2.36000012351689      >
   2.36000000000000
Error in Reduc

I suspect that some variables are single precision in one case, double precision in another; this is about the size of the difference. Of course this is probably a special case....

Directory available if needed.

--
Professor Laurence Marks
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