Hi, I encountered a problem that the optimized lattice constant of SrO bulk is smaller than experimental value using GGA potential. I checked all Sr GGA potential (GGA and PAWGGA)in VASP potental database for this calculation, but the result is the same. Is it the problem from Sr GGA potential?
Thanks.
GGA psudopentent problems of the atom?
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kevin
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GGA psudopentent problems of the atom?
Last edited by kevin on Thu Apr 19, 2007 6:55 am, edited 1 time in total.
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admin
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GGA psudopentent problems of the atom?
we are not aware of any problem with the Sr PP. Please check if you did the lattice constant optimization properly. (kpoint sets, precision, cutoffs, convergence parameters,....)
Last edited by admin on Thu Apr 19, 2007 10:03 am, edited 1 time in total.