[CP2K:2271] Re: semiempirical calculations

Teodoro Laino teodor... at gmail.com
Tue Sep 15 15:56:25 CEST 2009


this is what I get (with a today CVS version):

       8
 i =       21, E =       -11.7029966280
 Li         1.2532604612        1.5575045545       -0.0649996495
  C         3.2598743035        1.5392180704       -0.1427385511
  H         3.5973450183        2.5592223650       -0.1841314373
  H         3.5477712541        1.0450094089       -1.0531346722
  C         3.6923045359        0.8147935181        1.0968244289
  H         3.3531281904        1.3182242951        2.0095407017
  H         4.7896764414        0.7596294430        1.1645238202
  H         3.3307463213       -0.2197883684        1.1182460440

and this is what you posted:

       8
 i =       72, E =         0.2638541384
 Li         2.2674152132        1.3155140039        0.2987393986
  C         3.3590013886        1.9823251507       -0.9164008569
  H         3.6097981751        2.8888809997       -0.7261006065
  H         3.5705330774        1.3478202799       -1.6046025482
  C         3.3864671826        0.5175622953        1.6286210460
  H         3.1851429025        1.0348095633        2.4790434379
  H         4.2950275162        0.7570619604        1.1780826218
  H         3.1507210705       -0.4701609666        1.6067481922

I think that the result of the present version is the correct one. 
Please compare the structures of EtLi (the one you posted is fully broken).
Since your comparing version is dated to Feb. 2009 is quite difficult to 
find out what has been changed in the last 7 months.
Probably some bug fixed in the SE part.

Anyway.. the present one is the correct in my opinion.

Teo


Marius Retegan wrote:
> Hi,
> Sorry about that :)
> Yes the input works, but the optimized geometry is incorrect.
> These are the final coordinates:
>
>        8
>  i =       72, E =         0.2638541384
>  Li         2.2674152132        1.3155140039        0.2987393986
>   C         3.3590013886        1.9823251507       -0.9164008569
>   H         3.6097981751        2.8888809997       -0.7261006065
>   H         3.5705330774        1.3478202799       -1.6046025482
>   C         3.3864671826        0.5175622953        1.6286210460
>   H         3.1851429025        1.0348095633        2.4790434379
>   H         4.2950275162        0.7570619604        1.1780826218
>   H         3.1507210705       -0.4701609666        1.6067481922
>
>
> On Tue, Sep 15, 2009 at 2:02 PM, Teodoro Laino 
> <teodor... at gmail.com <mailto:teodor... at gmail.com>> wrote:
>
>
>     could you specify which kind of problem you have? I have my
>     crystal ball
>     broken today..
>
>     (I checked right now and your input file works perfectly both in
>     serial
>     and parallel..optimize or debugged)
>     Teo
>
>     Marius Retegan wrote:
>     > Hello,
>     > I'm having some problem running semiempirical calculations with the
>     > latest cvs version of the code. The input attached to the e-mail is
>     > that of a simple geometry optimization of EtLi with PM6, that is
>     > working with a previous version (CP2K| Last CVS entry
>     > xray_diffraction.F/1.25/Wed Feb  4 08:44:19 2009), but not with the
>     > latest cvs code.
>     > Any ideas?
>     > Marius
>     >
>     > >
>
>
>
>
>
> >




More information about the CP2K-user mailing list