Hi users, I want to plot the HOMO, LUMO wavefunction of H2O in QE. But the pp.x plots the charge density instead of the exact wavefunction. I mean the wavefunction should have a positive part and a negative part. But when I plot pp.x with a plot_num=7, it plots the contribution of the wavefunction to the charge density and it is mostly positive. Thanks a lot for your help.
-- Regards, Arpan Kundu Doctoral Student Department of Mechanical Engineering Purdue University
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
