[Wien] nnn too small

[Laurence Marks]

I wrote "2 1D-5 20".

On Wed, Aug 2, 2017 at 7:07 AM, afiq radzwan <afiqradzwan1992 at gmail.com>
wrote:

> but sir even I   change dlimit & dstmax with different  value such as
> 0.5,1 and 20, the result is still the same
>
> Afiq Radzwan,
> Master of philosophy(Physics) candidate
> Department of Physics,
> Faculty of Science,
> Universiti Teknologi Malaysia,
> 81310 UTM Johor Bahru, JOHOR,
> MALAYSIA.
> afiq6 at live.utm.my afiqradzwan1992 at gmail.com
> +601112108576
>
> On Wed, Aug 2, 2017 at 7:41 PM, Laurence Marks <L-marks at northwestern.edu>
> wrote:
>
>> As the code suggests, change dlimit & dstmax, e.g. enter
>>
>> 2 1.d-5 20
>>
>> (not "2").
>>
>> I am 98% certain this will remove the issue.
>>
>> ---
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> http://www.numis.northwestern.edu
>> Corrosion in 4D http://MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=ngZkWbqI6K59nCpluX4xlir-OyGyv_h5Ol4p9VhbIZc&s=oHzkP1gnfiW--MORLKUOah_r9ypDHxoNURymNVH73d8&e=>
>> Co-Editor, Acta Cryst A
>>
>>
>> On Aug 2, 2017 06:35, "afiq radzwan" <afiqradzwan1992 at gmail.com> wrote:
>>
>> Dear WIEN2K users,I am running wien2K version 13 on a 32-core machine.I
>> have problem with initialization after constructing supercell. I am trying
>> to increase the unit cell up to 6 unit in z direction  and I got these on
>> my terminal for x nn:
>>
>> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
>> (about
>>   1.d-5, 20)]
>> 2
>>  DSTMAX:   236.739035100000
>>  iix,iiy,iiz          12          33           2   264.097296000000
>>    246.526698000000        426.556820000000
>>  nnn too small
>> 0.0u 0.0s 0:01.32 0.0% 0+0k 0+40io 0pf+0w
>>
>>
>> But everything is okay with 5 unit cell. Is it an error? and how to fix
>> it?
>>
>>
>> I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages,
>> but I couldn't solve my problem.
>>
>>
>> Thanks and regards
>>
>>
>> Afiq Radzwan,
>> Doctor of philosophy(Physics) candidate
>> Department of Physics,
>> Faculty of Science,
>> Universiti Teknologi Malaysia,
>> 81310 UTM Johor Bahru, JOHOR,
>> Malaysia <+60%2011-1210%208576>
>>
>>
>>
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>>
>>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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