[Wien] How to select Ga 3d as core level?
lyhua at fudan.edu.cn
Thu Mar 10 01:27:17 CET 2005
Dear wien users,
In our calculation we want to set Ga 3d as core level.
Its energy parameter is -1.1Ry. but in lstart when we select the
energy parameter which seperate the core level and valence to -1Ry
it failed, but -2Ry is ok. But if we use this value the Ga 3d still be
treated as semicore. Then I remove the 3d states from the *.inst
file, but the number of electrons go wrong.
Best Wish to You.
Fudan Univ. China
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