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Ceperly Alder Exchange-Correlation
Date: 2006/12/04 17:44
Name: Michele Gusso   <>

In the routine XC_Ceperly_Alder.c of OpenMX the parameter 0.1432 that
appears in the definition of tmp1 (line 53) should be 0.1423 according
to J. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981) (table XII).
The same applies to the routine XC_CA.c of adapack1.8.
Regards, michele gusso.
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Re: Ceperly Alder Exchange-Correlation ( No.1 )
Date: 2006/12/07 21:52
Name: T.Ozaki


Thank you for reporting it.

Actually, "0.1432" should be "0.1423".
To see the influence by the difference, I have calculated the equilibrium
lattice constant of carbon diamond and found that both the cases give
3.545 Angstrom where the calculation condition was

basis set: C5.0-s2p2
pseudopotential: C_CA.vps
k-points: 7x7x7
cutoff: scf.Ngrid 24 24 24

Fortunately, the influence seems to be small.
So let me correct the bug in the next release.

Thank you again.



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