[CPMD-list] Is this input mistake important?

[Przemyslaw Dopieralski]

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