subject:"\[QE\-users\] error with qe 6.5"

Re: [QE-users] error with qe 6.5

2021-02-12 Thread Paolo Giannozzi

It would be helpful to provide, together with an input, the pseudopotential files or (better) pointers to where they can be found. Anyway: ecutwfc=1.0D-6 looks small, doesn't it? Under which exact conditions do you get the error you mention? Paolo On Fri, Feb 12, 2021 at 1:49 PM José Carlos

[QE-users] error with qe 6.5

2021-02-12 Thread José Carlos Conesa Cegarra

Dear all, I have found (several times) this error with qe-6.5: %% Error in routine allocate_fft (1): wrong ngm %% stopping