[Pw_forum] "charge is wrong" error in semiconductor slab calculation

J. J. Ramsey jjr19 at uakron.edu
Thu Dec 4 15:16:01 CET 2008

----- Original Message ----

> From: Marcello Rosini <marcello.rosini at unimore.it>
> To: pw_forum at pwscf.org
> Sent: Thursday, December 4, 2008 3:04:09 AM
> Subject: Re: [Pw_forum] "charge is wrong" error in semiconductor slab calculation
> The problem is that the bottom surface should mimic the infinite bulk 
> and saturating with pseudoH is the best way to achieve this purpose.
> I suggest you to saturate also the top surface with pseudoH, this will 
> made the system recover the right number of electrons.

I think I'm OK with having a fractional number of electrons, so long as that is a normal outcome of using pseudohydrogens for passivation. I think I understand now what you meant in your article [Phys. Rev. B 77, 165323 (2008)] about the smearing of 0.02 Ry to account for metallization.

BTW, when you made your pseudopotential for pseudohydrogen, did it have any projectors at all, or did you let the maximum angular momentum be zero?


More information about the users mailing list