Before claiming that you "solved", you should at least verify atomic distances, for instance with code "dist.x". They don't look very nice, do they?
Distances between atoms, up to dmax= 3.00 A (* = with lattice translation) #1 #2 bond d 19 25 C-H 1.78773 A ... 1 37 C-O 2.09144 A * ... 1 43 C-O 2.26749 A ... 10 13 C-C 2.36078 A * ... Mine look better: 19 25 C-H 1.08102 A 4 40 C-O 1.26097 A * 15 21 C-C 1.39846 A 32 50 Zn-O 2.04543 A Attached my attempt, based on the (hexagonal) lattice parameters you send some time ago: 26.22563 26.22563 6.95529 90.00000 90.00000 120.00000 And once again and to everybody listening: diagonalization='cg' is much slower than diagonalization='david' and shouldn't be used unless there is a good reason to Paolo
boh.in
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