Re: [Pw_forum] Question about electron (pseudo-)charge density calculations in QE

On Fri, May 27, 2016 at 7:35 PM, reza vatan wrote: > Another question: what's the unit of electrostatic potential energy that > pp.x calculate? Unless otherwise specified, everything is in Rydberg atomic units Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche

Re: [Pw_forum] Question about electron (pseudo-)charge density calculations in QE

Dear Mostafa and Stfano, Thanks for your reply. It was a big mistake using a wrong Pseudo. Now the problem is solved. Another question: what's the unit of electrostatic potential energy that pp.x calculate? If I multiply the outputs by 13.6, the numbers would be in "eV" units? Best, Reza On

[Pw_forum] uf

Dear experts, How could one unfold the folded band structure of a supercell? Is there a code for this purpose in QE? *--* *Best,* *Ashkan Shekaari* *Plasma Physics Research Center* *Science and Research Branch* *I A U, 14778-93855 Tehran, Iran.* ___

Re: [Pw_forum] Band gap value through charged supercell calculation

Dear Layla and Mostafa For calculating the energy of the charged defects, when setting the variable tot_charge, a compensating jellium background is automatically inserted to remove divergences (dealing with the Columbic interactions between the defects) In a periodic calculation (mentioned