[DFTB-Plus-User] how to get the potential energy from MD output file
Reinaldo Pis Diez
reinaldo.pisdiez at gmail.com
Thu Nov 25 13:28:56 CET 2010
Dera Zhu Xi,
You could get the potential energy from "Total MD Energy - MD
Kinetic Energy" as the total energy should be Potential Energy +
Kinetic Energy.
If you have a list of numbers including Total MD Energy and MD
Kinetic Energy in a file, you could use a combination of cat, grep
and awk commands to get the potential energy.
Hope this helps,
Reinaldo
On 11/25/2010 02:10 AM, Zhu Xi wrote:
> 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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>>
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