ABINIT Discussion Forums

dear Alain, Fariba, and Prof. J W Zwanziger, Thank you verymuch for your comments; My input file is now working; It avoid PAW information and XC keyword is now take from PSP file as by Zwanzigers suggestion. In this case I used 06-C.GGA.fhi (pspxc=11). I also found nanoHubs Input make tool is helpfu...

Dear List, I am a newbie in abinit, and trying to study the interaction of gas molecules on graphene systems. In my case, the default examples in tests/* are working correctly with sequential version of ABINIT , But I got an error message when I use a SCF calculation input of Graphene (of 1x1 unitce...