Thanks for your reply konda Actually, there is no PBE(GGA) based pseudopotentials available for pseudo hydrogen used in passivating the surfaces. I have searched pw_forum for 'which pseudopotential should I use' and found that people use pz pseudo hydrogen's pseudopotentails by using input_dft = 'PBE' variable in &CONTROL namelist.
Do you have any idea which pseudopotential should I use for passivating the N-terminated surface of GaN slab? thanks Manjusha Research Scholar Department of Chemistry Indian Institute of Technology,Kanpur India > Hi manjusha, > > Pls check yr pseudo potentials... Its really a serious problem by mixing > capz(LDA) and PBE(GGA) functional.... > >>> Ga 69.723 Ga.pbe-n-van.UPF >>> N 14.006 N.pbe-van_ak.UPF >>> H 1.0079 H.pz-vbc_075.UPF > > Its not the code installation problem and check with other pseudos in > proper way.. > > All the best > > > konda >
