[DFTB-Plus-User] electronic temperature,timestep

张超 201031220001 at mail.bnu.edu.cn
Thu Nov 29 03:32:40 CET 2012


Dear all,
1) who can share a Fe-C.sky and C-Fe.skf file? There is not in the web: http://www.dftb.org
2) How to choose a appropriate timestep? What phenomenon is called energy conservation? How much does energy change?
3) To get convergence, the electronic temperature is initially 5K? 
   The total energy is the same as the total Mermin free energy, right?
   my result is :
        Total Energy:                    -831.0957722540 H
        Total Mermin free energy:        -831.0957722540 H
        Volume:                             0.181151E+06 au^3
        Pressure:                          -0.574370E-05 au    -0.168985E+09 Pa
        Maximal force component:            0.743106E-05
>> Charges saved for restart in charges.bin
Geometry converged
4) How to choose a appropriate electronic temperature to accelerate convergence?

Thank you
chao


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