Re: [QE-users] 答复: DFT+U can not converge

2018-12-19 Thread Giuseppe Mattioli
Yes, I suppose so, but it is not easy to say exactly how it has to be done in this case (H or OH saturation? surface reconstruction?). If you are lucky, you may find something in literature... Best Giuseppe LEUNG Clarence ha scritto: Dear Giuseppe, Thanks for your suggest. My

[QE-users] 答复: DFT+U can not converge

2018-12-19 Thread LEUNG Clarence
Dear Giuseppe, Thanks for your suggest. My structure is (3 1 0) surface of Co3(PO4)2 with 15 angstrom vacuum. You mean that the unsaturated bond should be passivated by H or something? LIANG Xiongyi 发件人: users 代表 Giuseppe Mattioli 发送时间: 2018年12月19日 19:30