Dear QE users, I had read a paper about the calculation of NH2CH=NH2PbI3 (dx.doi.org/10.1021/cm404006p | Chem. Mater. 2014, 26, 1485?1491). In this paper, the researcher calculated the electronic structure using SIESTA, and the HC(NH2)2 was ignored and a uniform background charge density was added to neutralize the charge. Thus, my question is whether the ESPRESSO can calculate by replacing the part of compound (e.g., CH3NH3 or CH(NH2)2) using a uniform background charge? Where can I find the tutorials about this?
Thanks in advance. Best, Shuai -- PhD student Graduate School of Life Science and Systems Engineering Kyushu Institute of Technology, Japan
