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Ceperly Alder Exchange-Correlation Date: 2006/12/04 17:44 Name: Michele Gusso   <michele.gusso@brindisi.enea.it> 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 Hi, 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. Regards, TO

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