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Compare the chemical potential of two system
Date: 2010/01/26 23:06
Name: Dinh Loc Duong   <>

Dear Prof. Ozaki and Openmx user,

I calculated the doping effect of chlorine atom on CNT. I get the chemical potential of CNT and CNT_Cl is -0.15625 Hatree and -0.1806 Hatree.

Can I compare these values together? Can I say the chemical potential shifts down amount of 0.24 hatree? I don't know the absolute value of two system have the same standard or not.

Another thing is that what is the value of potential of vacuum? Are they the same in two calculation system (CNT and CNT_Cl)?

I appreciate all your help.

Dinh Loc Duong
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Re: Compare the chemical potential of two system ( No.1 )
Date: 2010/01/29 13:18
Name: T.Ozaki


One can find how to find the chemical potential in OpenMX at

In this sense, the difference can have a physical meaning when
the same electronic temperature is used for both the calculations.

Also, the vacuum level is usually calculated from the Hartree potential
at the center of vaccum in the unit cell.

Best regards,


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