[CPMD-list] Is this input mistake important?

[Juerg Hutter]

Hi

the calculations is doing exactly what you intended.
You have 2 D and 8 H atoms. The last two lines
in the second block are ignored.
Isotopes are not specially marked in the output.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


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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