[CPMD-list] Is this input mistake important?

[Ari P Seitsonen]

Dear Przemyslaw,

   If one gives too many atoms (larger than the number given after 'LMAX') 
the remaining coordinate lines are simply skipped. From the order of the 
atoms one can conclude that your two light atoms are the first ones - you 
probably used the keyword 'ANGSTROM'.

     Greetings from Paris,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   CNRS & IMPMC, Université Pierre et Marie Curie
       4 place Jussieu, case 115 / F-75252 Paris
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820

On Sat, 31 Dec 2005, Przemyslaw Dopieralski wrote:

> Hello
>
> I did a mistake in my input file;
> Dynamic started ok, everthing looks good but a have some question about
> it.
>
> What I did:
>
>
> &ATOMS section
> ISOTOPE
>  2.0170
>  1.0080
> *H-q1
>  LMAX=S
>   2
>        2.932358637851      2.360193340680      7.017259714823  <-- ok
>        8.726025139970      2.352521104038      7.038021637025  <-- ok
> *H-q1
>  LMAX=S
>   8
>        4.359793349676      0.580569026819     10.004409262654
>        4.170144848640     -0.617258541899      8.716769092591
>        9.968402925685      5.299855833731      5.248619274532
>        9.837227229805      4.102047675234      3.958676732824
>        1.469150664335      4.115902643328      4.101326621261
>        1.651789051425      5.337210152974      5.364927521045
>        7.532060273313      0.649326198034     10.118397959661
>        7.380641134949     -0.549742289693      8.831729196111
>        2.932358637851      2.360193340680      7.017259714823  <--
>        8.726025139970      2.352521104038      7.038021637025  <--
>     &END
>
> As you see I forgot to delete last two lines. But number of normal
> hydrogen is correct (8) - program probably didn't read this two lines but
> I'm not so sure. Dynamics is going well  - but now I'm interesting
> if this two hydrogens are deuterated or not? This dynamic is in progress.
> I check forces in output file and for me everything looks good. But..
>
>    H  5.5430  4.4609 13.2620   3.452E-03 -5.402E-03  5.922E-03 <--
>    H 16.4903  4.4450 13.3008   2.169E-03  3.595E-03 -3.799E-03 <--
>    H  8.2388  1.0979 18.9072   5.455E-02  3.625E-02  3.985E-02
>    H  7.8845 -1.1671 16.4710   3.929E-02 -4.189E-02 -4.589E-02
>    H 18.8362 10.0150  9.9213   5.500E-02  4.056E-02  4.014E-02
>    H 18.5884  7.7542  7.4755   4.533E-02 -4.352E-02 -4.075E-02
>    H  2.7760  7.7775  7.7516  -5.385E-02 -3.852E-02 -4.214E-02
>    H  3.1175 10.0884 10.1381  -3.845E-02  3.929E-02  4.461E-02
>    H 14.2344  1.2254 19.1205  -4.524E-02  4.301E-02  4.591E-02
>    H 13.9477 -1.0426 16.6906  -5.567E-02 -3.569E-02 -4.423E-02
>
>
> Is my thinking correct?
>
> Best Regards,
> Przemyslaw Dopieralski
> University of Wroclaw
> The Faculty of Chemistry
> Theoretical Group
> mclar at elrond.chem.uni.wroc.pl
>
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