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Large Dipole Moment Date: 2012/07/24 10:01 Name: Somesh Bhattacharya   <somesh.kb@gmail.com> Dear OpenMX users, I am new o OpenMX. I am using OpenMX Ver. 3.6. My system is Au(111) with a CH3S molecule and I am peforming geometry optimization using BFGS. The basis in my calculation is : <Definition.of.Atomic.Species Au Au7.0-s2p2d2f1 Au_PBE11 H H6.0-s3p2 H_PBE11 C C6.0-s2p2d1 C_PBE11 S S7.0-s3p3d2f1 S_PBE11 Definition.of.Atomic.Species> However, during the geometry relaxation I notice that the dipole moment is very large. The *.dpm file gives the following Dipole moment : *********************************************************** *********************************************************** Dipole moment (Debye) *********************************************************** *********************************************************** Absolute D 354.19678358 Dx Dy Dz Total -5.56847303 354.13223946 3.83543725 Core -0.21635099 -88.20432690 14490.94293058 Electron -5.35212204 442.33656637 -14487.10749333 Back ground -0.00000000 0.00000000 -0.00000000 My system has 48 Au atoms and one CH3S molecule. I was expecting a small dipole moment. Can anybody help in this regard ? Thanking you in advance. Best regards, Somesh

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Re: Large Dipole Moment ( No.1 ) Date: 2012/07/25 00:44 Name: T.Ozaki Hi, I guess that your system is a slab model. If so, the dipole moment you obtained does not have a proper physical meaning. Regards, TO Re: Large Dipole Moment ( No.2 ) Date: 2012/07/25 13:55 Name: Somesh Bhattacharya  <somesh.kb@gmail.com> Dear Prof. Ozaki, Thank you for the reply. Yes, the system is indeed a slab. Best regards, Somesh

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