Search found 2 matches

by zanto
Mon Jun 14, 2021 8:39 am
Forum: Response calculations
Topic: PAW carbon surface energy calculation diverges
Replies: 0
Views: 149

PAW carbon surface energy calculation diverges

Dear everyone, I am trying to compute surface energy of carbon diamond structure (111) using PAW pseudopotential taken from http://www.pseudo-dojo.org/ (Type PAW (JTH v1.0), XC PBE). Everything is ok until I have 18 layers of C(111) or more with vacuum (does not matter how many angstroms of vacuum)....
by zanto
Fri Jun 11, 2021 2:37 pm
Forum: Response calculations
Topic: PAW+DFPT+GGA has unreasonable energy values
Replies: 3
Views: 425

Re: PAW+DFPT+GGA has unreasonable energy values

1. Currently a ABINIT is only available PAW+DFPT+LDA 2. If you want a DFPT+GGA you need NC pseudopotential 3. For 2D structures there is a problem even with PAW+DFPT+LDA, NC pseudopotentials work correctly Hello, I am trying to compute surface energy of carbon diamond structure (111) using PAW pseu...