[Wien] warning:you must move the origin.

王静 wangjingjing at ciac.jl.cn
Thu Jan 21 03:02:01 CET 2010


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 β=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


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