[Wien] Problem with struct file

Arun Kr. Chatterjee aruna_c at vsnl.net
Sun May 24 17:31:09 CEST 2009


Dear Wien2k users,
I an working with v2o5 using wien2k. It is an orthorohmbic crystal whose space group is Pmmn. In the struct file for the atomic positions I have taken the wyckoff position 4f for vanadium and 4e,4d,2b respectively for oxygen atom. But the outputsgroup gives adifferent space group 6Pm. Also the outputnn gives error namely nnn-dist is less than the sum total of rmt values.
Can any one help me with required suggestions

Arun
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