Thanks Paolo…….. > Il giorno 06 giu 2016, alle ore 13:21, Paolo Giannozzi > <[email protected]> ha scritto: > > 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>_______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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