Dear Prof. Blaha and Wien Users,
I have met warnings ?you must move the origin (see file case.outputs)? when
executed initializations twice. The space group of the two systems I calculated
both are P21/n (No.14). For the first system in which a=4.352675 and
b=4.348963 the warning disappeared when lattice parameter ?a? was changed into
4.362675 while for the other system angle ?=89.9976 should be changed into
89.9876.
Any suggestions why and how to go through without changing lattice
parameters?
????????wangjing
????????wangjingjing at ciac.jl.cn
??????????2010-01-21
