[QE-users] Accuracy conduction bands

band (e.g. the 50th conduction band), is of the same order of magnitude as |p_mn| for lower conduction bands. I was wondering whether this is physical? Or are the high-lying conduction bands calculated with bad numerical accuracy such that p_mn is not sensible to calculate? Best regards, Lun

[Pw_forum] question about the convergence of eigenvalues

s not converged **example in nscf calculation (calculation = 'nscf'): Computing kpt #: 144 c_bands: 2 eigenvalues not converged Are they acceptable? Thank you and best regards, Lun Yue -- Empfehlen Sie GMX DSL Ihren Freunden und Bekannten und wir belohnen Sie mi

[Pw_forum] Strange band structure diagram

Dear pwscf users, I did some calculations about bulk TiO2 rutile and got a really strange band structure diagram: http://img840.imageshack.us/i/rutilebands.png/ I checked the input files but could not find the problem, please help me in figuring out it. Best regards, Lun Yue My input files

[Pw_forum] Strange band structure diagram

Hello Claudia: It works. Thanks a lot! Best regards, Lun Yue Original-Nachricht > Datum: Sun, 20 Feb 2011 18:33:00 -0600 > Von: Claudia Loyola > An: PWSCF Forum > Betreff: Re: [Pw_forum] Strange band structure diagram > Hi, > > if your question is fo