Re: [Wien] Questions about the difference charge density in the Ti core

2020-05-02 Thread Ding Peng
Sent: Saturday, May 2, 2020 11:15 AM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] Questions about the difference charge density in the > Ti core > > Dear Prof Peter Blaha, > > Many thanks for your feedback. I'm very grateful to this. > > I'm sorry

Re: [Wien] Questions about the difference charge density in the Ti core

2020-05-02 Thread Ding Peng
Dear Prof Peter Blaha, Many thanks for your feedback. I'm very grateful to this. I'm sorry for my bad description of the "core" region. The "core" region that mentioned in my last email is the "round region" at the centre of Ti atomic site , which is most likely to be contributed by the core

Re: [Wien] Questions about the difference charge density in the Ti core

2020-05-02 Thread Tran, Fabien
From: Wien on behalf of Ding Peng Sent: Saturday, May 2, 2020 11:15 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Questions about the difference charge density in the Ti core Dear Prof Peter Blaha, Many thanks for your feedback. I'm very grateful to this. I'm sorry

[Wien] Questions about the difference charge density in the Ti core

2020-05-02 Thread Ding Peng
Dear Wien2k experts, I'm reading the latest publication for Wien2k (P. Blaha, K.Schwarz, F. Tran, R. Laskowski, G.K.H. Madsen and L.D. Marks, J. Chem. Phys. 152, 074101 (2020)) and confused about the figure showing the difference charge density of TiCoSb (Figure 9 in the paper). I noticed that

Re: [Wien] Questions about the difference charge density in the Ti core

2020-05-02 Thread Peter Blaha
Hi, Please read the rest of the article. There is NO indication of a Ti4+, because this is not a very ionic compound. What is evident, is a strong anisotropy of the occupied 3d electrons, both on Co and Ti. What you seem to call "core" region, comes from the 3d electrons, whose maximum is