Hi, during initialization, choose a lower (more negative) core-valence energy separation such that, eventually, more states will be treated as valence states. The standard value is -6 Ry, but you can go down to -12 Ry.
F. Tran On Fri, 14 Feb 2014, Kondaiah Samudrala wrote:
Dear all, It is known and essential to keep RMTs constant within a series of calculations. In the present case, I am doing mBJ calculations (optimized structures from CASTEP) for AB2 type compound with set of pressures ranging from 0 to 100 GPa, and my A-B distance decreasing drastically. How can I avoid RMT problem??? The other thing is, how to avoid leak out of MT sphere with lower RMT values??? Please suggest me some references for choosing RMT's from lower mass to higher mass. Thanks in advance.. with regards S. Appalakondaiah
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