Re: [Wien] Question of bad E(TOP) with no error

t right? - 原始邮件 - 发件人: "Peter Blaha" 收件人: "wien" 发送时间: 星期三, 2024年 4 月 10日 下午 3:06:30 主题: Re: [Wien] Question of bad E(TOP) with no error Hi, The use of HDLOs gives you the ultimate solution for the total energy with virtually "exact" (for the given DFT function

Re: [Wien] Question of bad E(TOP) with no error

Thanks, so i need to use -nohdlo in init_lapw and change all of the 0.30 of d to a higher number in file in1. Is that right? - 原始邮件 - 发件人: "Peter Blaha" 收件人: "wien" 发送时间: 星期三, 2024年 4 月 10日 下午 3:06:30 主题: Re: [Wien] Question of bad E(TOP) with no error Hi, The us

Re: [Wien] Question of bad E(TOP) with no error

2 0.09624 0.0 0.97840 0.0 number of rad. functions per L: 3 3 3 2 2 2 What cause it? And What should i do next? Looking forward to your reply. With redards. Yuyang Xia - 原始邮件 - 发件人: "Peter Blaha" 收件人: "wien" 发送时间: 星期三,

Re: [Wien] Question of bad E(TOP) with no error

3 3 3 2 2 2 What cause it? And What should i do next? Looking forward to your reply. With redards. Yuyang Xia - 原始邮件 - 发件人: "Peter Blaha" 收件人: "wien" 发送时间: 星期三, 2024年 4 月 10日 下午 1:26:52 主题: Re: [Wien] Question of bad E(TOP) with no error Hi, The "crazy&quo

Re: [Wien] Question of bad E(TOP) with no error

Hi, The "crazy" E-top is NOT a problem. While for very low lying semicore states we expect to find E-top AND E-bottom  (STOP in the corresponding line of case.in1), this is not necessary for higher states. (CONT in in1). We simply do not search for E-top much above EF, since this could lead

[Wien] Question of bad E(TOP) with no error

Dear all, I am doing a project about KFe2As2 surface. After relaxing the surface slab in prec 1, i did a prec 2 calculation with cc 0.0001. There is no error in the process, but when i check the scf1up and scf1dn, i found that E(TOP) is not good. ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1