ABINIT Discussion Forums

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)....

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...