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

Yes, you should run either    init -nohdlo -nodstart -prec xx or (better) you change the HDLO to a HELO:  2    0.30 0. CONT 1  2    0.30 0. CONT 2    the "2" indicates a HDLO. simply change this to:  2    1.30 0. CONT 1 the value of 1.3 is a "guess", depends on the

Re: [Wien] Wannier

Dear Gerhard, deal All, Thank you for the answer. Yes, this is indeed quite obvious with 3/2 and 1/2 etc. Now I see that the difference in occupation inside the sphere comes from slightly different radial wave functions for 3/2 and 1/2. Is there a "right way" to deal with the symbol size

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 use of HDLOs gives you

Re: [Wien] error in exercise 6(MgO surface slab)

I see that the error occurs in the SCF cycle _before_ Wannier-related commands are called. This means that you cannot run GaAs with XC=LDA. You can test if Si runs with LDA (using identical initialization parameters). Oleg > On Apr 9, 2024, at 11:32 AM, harri...@sjtu.edu.cn wrote: > >

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 functional) result. However, HDLOs have not been implemented for all "properties". For instance, you cannot use HDLOs for optics or for wien2wanner (you can use, however, one

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

Dear Prof.Blaha, Thanks for your reply. It really helps me a lot. Actually,i did the initialization with -nodstart before, and there was an error in the lapw2 calculation later.Now I know the reason. After plot the DOS and bandstructure of KFe2As2 slabs, i tried to use wien2wannier for it. I