Re: [Pw_forum] Problem with Hybrid functional calculations

2016-07-21 Thread Andrea Ferretti
Dear Muhammad, the error comes from the line  input_dft = B3LYP , which should be changed to input_dft = "B3LYP" Besides this, the input also shows a number of other issues (no reasons for ecutrho > 4* ecutwfc with norm conserving pseudopotentials, are you sure you want to use gamma sam

[Pw_forum] Problem with Hybrid functional calculations

2016-07-21 Thread Muhammad Adnan Saqlain
*Dear users* *I want to calculate the band gap of my material with B3LYP. However, my calculation fails to run and points out some error in the input file. Can anyone guide me whats wrong with my input file? I have NORCONS pseudopotentials from Q-E download page and the Q-E version I have been usin