[Wien] [EXTERNAL] Re: Bug in nn

[Peter Blaha]

You can call it a bug or a "feature", because we usually try to avoid 
that something stupid can appear (huge output file) if a user specifies 
unusual input (distances beyond a certain limit).

Anyway, in order to not "delay your research" further, I've looked into 
this issue.

It has NOTHING to do with CXZ lattices, but with a limit in the number 
of "neighboring shells". This is set to 100 shells and the code was 
jumping out of the loop if this has been reached. This would happen in 
all lattice types once 100 shells are reached, but of course in low 
symmetry structures this is reached earlier.

I changed it such that it is not jumping out of the loop, but will 
continue to print.

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------

Subject: FW: [Wien] [EXTERNAL] Re: Bug in nn
From: "Parker, David S." <parkerds at ornl.gov>
Date: 12/13/20, 5:06 PM
To: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>
Dear all:



There is apparently a bug in nn for lattices of the CXZ and P1 symmetry 
that is precluding

Printing of extended distances in case.outputnn. The issue is not 
related to distmax – I have

Manually typed in values as large as 40 Bohr and the output is still 
truncated to about 7.6 A

(see case.outputnn and struct file below). This is significantly 
delaying research results.



Any help would be much appreciated.



Thanks, David Parker
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