Where would I get CH3NH3PbI3 perovskite cif file for making VASP POSCAR input file ?

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Shilendra Kumar Sharma

Dear Maximiliano,

In above post you sent me cif files of CH3NH3PbI3 in which they do not have H coordinate (only last cif file in zip folder have H coordinate i.e orthorhombic). I got cif from internet they also do not have H coordinates. Do you have cif of CH3NH3PbI3 with H coordinates also.

I visited web page of Dr. Aron Walsh where I got cif from PBEsol optimized with H coordinate.

https://github.com/WMD-group/hybrid-perovskites

But problem is that when I am optimizing that POSCAR file again with PBE functional it is giving bandgap for cubic system is 4.23 eV and for tetragonal 2.12 eV. I searched in literature bandgap of CH3NH3PbI3 is around 1.6 eV.

I am not understanding why it is giving so large bandgap.

Shilendra