[DFTB-Plus-User] how to get the potential energy from MD output file

[Zhu Xi]

Hi Bálint;



but i didn't see the "potential" in the md.out, i am using version 1.1

Thanks



********************************************************************************
** Geometry step: 15975
********************************************************************************

  iSCC Total electronic   Diff electronic      SCC error
    1   -0.10254409E+04    0.00000000E+00    0.42750449E-02
    2   -0.10254022E+04    0.38728767E-01    0.55209859E-01
    3   -0.10254059E+04   -0.36927191E-02    0.53120954E-01
    4   -0.10252831E+04    0.12280885E+00    0.98469256E-01
    5   -0.10254384E+04   -0.15530272E+00    0.17619486E-01
    6   -0.10254401E+04   -0.17096083E-02    0.12212909E-01
    7   -0.10254399E+04    0.26563680E-03    0.12679489E-01
    8   -0.10254410E+04   -0.11594799E-02    0.50949660E-02
    9   -0.10254414E+04   -0.34447304E-03    0.12077057E-02
   10   -0.10254408E+04    0.56041029E-03    0.65356965E-02
   11   -0.10254412E+04   -0.44006442E-03    0.29439955E-02
   12   -0.10254412E+04    0.44679796E-04    0.33092632E-02
   13   -0.10254414E+04   -0.18578792E-03    0.33264888E-03

 Total Energy:                    -985.6907257560 H
 Total Mermin free energy:        -985.6937466098 H
>> Charges saved for restart in charges.bin
 MD Temperature::                    0.0000659039 H           20.8108 K
 MD Kinetic Energy:                  0.0592146166 H
 Total MD Energy:                 -985.6345319932 H

********************************************************************************
** Geometry step: 15976
********************************************************************************

  iSCC Total electronic   Diff electronic      SCC error
    1   -0.10254428E+04    0.00000000E+00    0.10838070E-02
    2   -0.10254421E+04    0.72558254E-03    0.61552740E-02
    3   -0.10254424E+04   -0.34162088E-03    0.41191721E-02
    4   -0.10254428E+04   -0.36983818E-03    0.68895913E-03

 Total Energy:                    -985.6930558472 H
 Total Mermin free energy:        -985.6960759829 H
>> Charges saved for restart in charges.bin
 MD Temperature::                    0.0000685235 H           21.6380 K
 MD Kinetic Energy:                  0.0615684072 H
 Total MD Energy:                 -985.6345075757 H

********************************************************************************
** Geometry step: 15977
********************************************************************************


2010/11/25 Bálint Aradi <balint.aradi at bccms.uni-bremen.de>:
> Dear Zhu Xi,
>
>>  Total Energy:                    -985.8572224971 H
>>  Total Mermin free energy:        -985.8578106112 H
>>>> Charges saved for restart in charges.bin
>>  MD Temperature::                    0.0001297882 H           40.9838 K
>>  MD Kinetic Energy:                  0.1166147084 H
>>  Total MD Energy:                 -985.7411959028 H
>>
>>
>>
>>
>>
>>
>> how can I get more details? such as potential energies?
>
>  See md.out.
>
>  Best regards,
>
>    Bálint
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/en/~b_aradi
>
>
>
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