<DIV>Dear all:</DIV>
<DIV> 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</DIV>
<DIV>the pure system: 100 k point, Ti RMT=Al RMT=2.0, Rkmax=7, Gmax=20</DIV>
<DIV>Is it right? Thanks in advance.</DIV>
<DIV>regards</DIV>
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