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
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 kno
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
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