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From: Wu R. <g02...@nu...> - 2004-07-30 03:13:01
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Dear all, I generated some pps from opium and did some tests. As I found that the pps cannot produce proper lattice constants. Have you ever experienced such a problem? How to solve this problem then? I am aware of that lda underestimates the lattice constant while gga go to the contrary. =20 Rongqn wu=20 |