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Large Dipole Moment
Date: 2012/07/24 10:01
Name: Somesh Bhattacharya   <>

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 :

Au Au7.0-s2p2d2f1 Au_PBE11
H H6.0-s3p2 H_PBE11
C C6.0-s2p2d1 C_PBE11
S S7.0-s3p3d2f1 S_PBE11

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,

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Re: Large Dipole Moment ( No.1 )
Date: 2012/07/25 00:44
Name: T.Ozaki


I guess that your system is a slab model.
If so, the dipole moment you obtained does not have a proper physical meaning.


Re: Large Dipole Moment ( No.2 )
Date: 2012/07/25 13:55
Name: Somesh Bhattacharya  <>

Dear Prof. Ozaki,

Thank you for the reply.

Yes, the system is indeed a slab.

Best regards,



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