I am running wienversion 14 on ubuntu 16.
The purpose of mycalculations is to calculate the spontaneous polarization for
Bi4Ti3O12 tetragonal structure.
I have followed the steps provided by the wien2k UG and the notes that are
available on wien2k site. The space group is I4/mmm which genertaes 16 symmetry
operations for the structure. For the noncentrosymmetric polarization, i
displace the titanium and oxygen atoms in the z-direction, about 0.005. this
changes the symmetry to 8 and i get the space group as I4mm. After the total
polarization for I4mm is obtained i do the steps as mentioned in the notes and
tutorial available. The problem is how do i avoid this symmetry change because
as much i understand the symmetry needs to remain the same. If i dont do the
initialization for the centrosyymetric calculations it shows the ROTDEF error
in dstart which is due to the symmetry difference.
Should i make the displacement even more smaller?
I will be very thankful for any advice.
RegardsJameela FatheemaUniversity of Peshawar.
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