dear all:
I want to build a wurtize type ZnO supercell (e.g. 2x1x1)with one of the Zn2+ ion was replaced by Mn2+ ion,how should I write the POSCAR file?
thanks!!
supercell problem
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medivh
supercell problem
Last edited by medivh on Thu Sep 07, 2006 1:01 pm, edited 1 time in total.
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bandy
supercell problem
First construct bulk ZnO, then identify the axes (a,b,c)
then construct 1x1x1 cell from replicated bulk unit cell by cutting method, then use supercell.f available in Furthmuller's website to make it 2x1x1 or you can simply make it keeping it in mind the periodicity.
then construct 1x1x1 cell from replicated bulk unit cell by cutting method, then use supercell.f available in Furthmuller's website to make it 2x1x1 or you can simply make it keeping it in mind the periodicity.
Last edited by bandy on Thu Sep 07, 2006 6:48 pm, edited 1 time in total.