[DFTB-Plus-User] MD with Electric Field

[Benjamin Hourahine]

Hello Shunaev,

the problem is most likely that the default is atomic units for field strength and frequency. You need to add modifiers if setting SI values

See appendix C of the manual for a full list, but what you probably want is

Strength [v/m] = 1e9
Frequency [Hz] = 5e11

       Dr. B. Hourahine, SUPA, Department of Physics,
     University of Strathclyde, John Anderson Building,
             107 Rottenrow, Glasgow G4 0NG, UK.
     +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Шунаев Владислав via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de>
Sent: 31 March 2022 13:09
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Cc: Шунаев Владислав <vshunaev at list.ru>
Subject: [DFTB-Plus-User] MD with Electric Field

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Dear Forum!

I’ve tried to perform MD simulation with external electric field for K at C60 complex. But after simulation I found that out-files(coordinates, charges, velocities) are the same with and without a presence of ElectricField block. And I can’t find values of EF strength during simulation. Also I can’t find any recipes for MD simulation with EF. The required files are attached. Please help!

ElectricField = {
    Strength 1e9
    Direction 1.0 0.0 0.0
    Frequency 5e11
    }


--
Best regards,
Shunaev Vladislav
PhD, docent
Saratov State University
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