Re: [Wien] generate-equivalent-positions-using-symmetry-operation

Dear Amir,  The matrices for symmetry operations are meant so that  you multiply the symmetry matrix and the column vector  of your direct coordinates  and you get a new column vector  of new coordinates of a point that is symmetrical to the original  point. Within your unit cell you can use

[Wien] generate-equivalent-positions-using-symmetry-operation

Dear Wien2k users How can i generate equivalent positions for a atom or different atoms using symmetry operation at the end of "case.struct" file? Please guide me.With best,Amir___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.t

Re: [Wien] generate equivalent positions

Dear Amir,  At first, you should specify the structure using the Space group number  (for example in w2web or makestruct_lapw). Then, you specify only  one position and the remaining positions (belonging to the space group) are generated automatically.  Hope this helps   Tomas  " Dear W

[Wien] generate equivalent positions

Dear WIEN2k users,Please let me knowHow can i generate equivalent positions for a atom or different atoms  for a compound with a specific symmetry?I would like to know background of it for writing a program.Sincerely,Amir___ Wien mailing list Wien@zeus.