nwchem changing geometry

From NWChem

Viewed 1212 times, With a total of 2 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 5
Posts 10
I'm doing a sequence of geometry optimizations of some molecules. After I'm done with these optimizations, I'd like to use the optimized geometries as the starting point for a neb calculation. Thus, I'm attempting to keep nwchem from changing the geometry: I've set nocenter, I'm not doing any symmetry detection (I don't know whether that makes a difference).

My input geometry, as echoed in the output file is:

geometry noautoz nocenter
Si        0.66377285     0.11045861    -1.41086290
Si 2.05119755 0.04712728 0.40799947
Si 1.14950827 4.15097940 -1.82083950
Si 1.62781617 4.06542642 0.37169768
Si 1.34623317 -3.86647020 0.27463459
Si 0.90974994 -3.87510485 -2.09529780
(deleted after this point)

After nwchem reads in the geometry, it then outputs:
   1 Si                  14.0000     0.73890835     0.12506456    -1.30142368
2 Si 14.0000 1.96142044 0.05841406 0.63202929
3 Si 14.0000 1.30732983 4.15677700 -1.69132079
4 Si 14.0000 1.59137813 4.08097149 0.53508598
5 Si 14.0000 1.22357859 -3.84764092 0.46076888
(deleted after this point)

Which indicates that it has changed the geometry at least a little bit. Is there something that I can set so that it doesn't do any translations of the geometry at all? It probably isn't a big deal, but if I'm not careful of all of the geometries, the bead interpolation in neb can find some pretty wierd structures.

Thanks in advance,

Rick

Gets Around
Threads 24
Posts 86
Hi, Rick

I think you should add noautosym keyword, like that:

geometry noautoz noautosym nocenter units au
 Si        0.66377285     0.11045861    -1.41086290
 Si        2.05119755     0.04712728     0.40799947
 Si        1.14950827     4.15097940    -1.82083950
 Si        1.62781617     4.06542642     0.37169768
 Si        1.34623317    -3.86647020     0.27463459
 Si        0.90974994    -3.87510485    -2.09529780
end


besides, it is recommended in the documentation
http://www.nwchem-sw.org/index.php?title=Release65:Nudged_Elastic_Band_%28NEB%29_and_Zero_...

Best regards, Vladimir.
Edited On 9:59:29 AM PDT - Fri, May 1st 2015 by Vladimir

Clicked A Few Times
Threads 5
Posts 10
Quote:Vladimir May 1st 8:57 am
Hi, Rick

I think you should add noautosym keyword, like that:

geometry noautoz noautosym nocenter 


besides, it is recommended in the documentation
http://www.nwchem-sw.org/index.php?title=Release65:Nudged_Elastic_Band_%28NEB%29_and_Zero_...

Best regards, Vladimir.


Seems like that worked. Should have seen that in the neb docs. Thanks very much, Vladimir. Rick


Forum >> NWChem's corner >> Running NWChem



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC