Dear all, I have a system of CH3NH3PbI3 and I'd like to calculate its electronic structure. The first idea is to define the optimum lattice parameter of the organic molecules to have no interaction among them. In the whole structure of CH3NH3PbI3, the organic molecule is located at the center of the crystal. Thus, for first trial, I positioned the organic molecule at the center of the molecule and defined ibrav=1 for the molecule as suggested by tools menu in x-crysden.
Even so, I am more confident to put the organic molecule at (0,0,0) coordinate if I want to set ibrav=1. To ensure that, I calculated those two kinds of atomic positions. However, from both calculation, I got the same error messages: charge is wrong; smearing is needed. >From the system that I am assessing, the CH3NH3 has +1 charge. That is why, I think, QE thinks that the system is a metal. Since I didn't find any reference about the smearing type, I tried all smearing types provided but I got the same error. Below attached are the input and output file (MA_231015a.scf.in (and out) are for the centered organic molecule, and MA_241015b.scf.in (and out) are for the one positioned at (0,0,0) coordinates. Thank you in advance. Best Regards, Efi Dwi Indari Institut Teknologi Bandung
MA_241015b.scf.out
Description: Binary data
MA_241015b.scf.in
Description: Binary data
MA_231015a.scf.in
Description: Binary data
MA_231015a.scf.out
Description: Binary data
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