Re: [QE-users] Soft Hydrogen Pseudopotentials

Hello In any case, just to post it in this thread. Fractional charge H pseudos for PZ-LDA  can be found at this page: http://www.quantum-espresso.org/pseudopotentials/original-qe-pp-library/h they have names like H.pz-vbc_050.UPF

Re: [QE-users] Soft Hydrogen Pseudopotentials

Thanks for the info. I'll take a look at those papers. Matthieu Giuseppe Mattioli a écrit : I believe fractional charge H atoms would not be useful for these kinds of materials. Right? I suppose you are right. I can only suggest you to double check the results and to carefully compare

Re: [QE-users] Soft Hydrogen Pseudopotentials

I believe fractional charge H atoms would not be useful for these kinds of materials. Right? I suppose you are right. I can only suggest you to double check the results and to carefully compare with experimental results obtained on real systems. I cited C-diamond, which is "akin" to Si

Re: [QE-users] Soft Hydrogen Pseudopotentials

Thanks Giuseppe, I actually want to passivate the bottom of Si and Ge surfaces, as well as one edge of a 2D nanoribbon (antimonene). I believe fractional charge H atoms would not be useful for these kinds of materials. Right? I was not aware of this strong dopant effect, but I'd be

Re: [QE-users] Soft Hydrogen Pseudopotentials

Dear Matthieu I don't know which surface you want to passivate, but remember that H can also have a strong dopant effect on surfaces (e.g., a large upward shift of both band edges, which has been measured on C-diamond). Therefore, I used to passivate the unreconstructed end of III-V slabs

[QE-users] Soft Hydrogen Pseudopotentials

Hi all, I want to use hydrogen to passivate the bottom surface of a surface slab. However, I notice that H PPs usually require a high ecutwfc, which restricts the size of the system I can consider. Are there any PPs with lower required ecutwfc available for that purpose? And would this