[Wien] a question about Gmax and Rkmax in two system

翠玉 耿 cygeng77 at yahoo.com.cn
Sun Sep 21 10:15:46 CEST 2003

Dear all:
        I was dealing with TiAl system doped with one H atom, to get the H-induced bonding charge density, I must compare the system doped with  H atom and the pure system. Then  RMT, k-point,  Kmax, and Gmax should be the same for the two systems. For example, the system doped with  H: 100 k point, Ti RMT=Al RMT=2.0, Rkmax=3.5, Gmax=20, H RMT=1.0
the pure system: 100 k point, Ti RMT=Al RMT=2.0, Rkmax=7, Gmax=20
Is it right? Thanks in advance.

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