On 10/31/2014 10:39 PM, Arpan Kundu wrote: > 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. > > Hi Arpan, the manual of PP is only a couple of pages long, it's better to read it to the end: <http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html#idp42384>
kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www-int.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
