[DFTB-Plus-User] Different trajectory and Different energies

[jsxz]

Dear Bálint,

Thank you for your reply!

I’m sorry about making it clear.

Different trajectory and Different energies
For example,
1.MDRestartFrequency =1,
the trajectory:

288

MD iter: 1000

C  5.68171730   5.98251837    -12.39979513      3.90234072  -42.26408235       8.32191149      7.98495693

C  5.43500090   5.13928932    -11.30181173      3.95051030     -4.88719190     38.22047267     -7.89803851

C  4.70000103   4.10563107    -12.05608176      3.99661671      7.50312869     8.79196619    -34.05100357

...

...

 

the energy:

MD step:        1000

Pressure:                          -0.390905E-05 au    -0.115008E+09 Pa

 Potential Energy:           -489.6118684354 H       -13323.0168 eV

 MD Kinetic Energy:           5.4595942227 H            148.5631 eV

 Total MD Energy:         -484.1522742127 H      -13174.4537 eV

 MD Temperature:               0.0126819843 au        4004.6491 K

 
2.MDRestartFrequency =10
the trajectory:
288
MD iter: 1000
   C      5.98710489      5.94057875    -12.41871012      4.06664204    -34.63486869    -23.17202667      7.01749069
   C      5.76836868      5.15076367    -11.24571808      3.88134951    -13.36997681      1.53522439      8.53295750
   C      5.11529600      3.92355511    -12.01961265      4.02477468    -18.28411221    -21.51190262    -21.57539415
…
…

the energy

MD step:        1000

Pressure:                        -0.355098E-05 au    -0.104473E+09 Pa

Potential Energy:                -489.0270042751 H       -13307.1018 eV

MD Kinetic Energy:                4.8640392229 H          132.3572 eV

Total MD Energy:               -484.1629650522 H       -13174.7446 eV

MD Temperature:                  0.0112985812 au        3567.8055 K

 

I would be really thankful for any help.
Best regards

Xiaobao Zhang
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20150128/9c3df616/attachment-0001.html>