Dear All,
I want to perform B3LYP calculationd on on surfaces as well as bulk materials. I read so many different information on internet so i am confused. I have two questions
1- Can i use normal potentials for these calculations or do i need another special potentials?
2- For bulk materials and surfaces do i need to use special kpoints? Are these OK for bulk : 6x6x6 and for surface :6x6x1
many thanks for help
B3LYP potentials
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ccccc
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B3LYP potentials
Last edited by ccccc on Wed Oct 02, 2013 5:28 pm, edited 1 time in total.
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B3LYP potentials
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