[Pw_forum] Different Errors of Raman calculations for ZnO and ZnS

Dear All, I am using NCPP available online to calculate Raman spectra for ZnS and ZnO, but the two different errors appeared respectively for the two crystals. Are they highly dependent on crystal structure? How should I modify the inputs and make them working ? Can anyone provide me a

[Pw_forum] nspin values

Dear Dr. Daniele, Thank you very much for your detailed reply to my question regarding Fourier interpolation for DFPT. I am trying to replicate the results of your article, "Thermoelastic properties of alpha-iron from first-principles" published in PRB 91, 104105, in 2015. I used the pseudo

[Pw_forum] Error from Raman calculation by QE 6.1

Dear All, I am new to Raman calcualtions and need your help. By using NCPP available online, I try to calculate Raman spectra for ZnS, but the following error appeared. Is it possible to modify the input to get the Raman spectra? How?

Re: [Pw_forum] Pseudopotential Radius for K

On Tue, Jan 9, 2018 at 9:37 PM, Lance Kavalsky < lance.kaval...@mail.utoronto.ca> wrote: > > When reading through the file, I see that in the Nonlocal section, cutoff > radii are provided for each of the angular momenta (except for the > s-orbitals), but what units are these in? > presumably,

Re: [Pw_forum] Strange error out of scf calculation

It is possible that my answer useless, but it is worth giving a try! Sometimes this strange errors might be due to strange or hidden characters in the input file. If I save your e-mail in text format the comma following prefix = ‘ZnS’ looks different from all the others. Just to be sure about

Re: [Pw_forum] Strange error out of scf calculation

The comma after "prefix = 'ZnS'" is not a regular comma On Wed, Jan 10, 2018 at 1:18 PM, jibiaoli wrote: > Dear All, > > I try to do a scf calculation using pw.x, but got a strange error (below) > that puzzled me the whole afternoon. Could anyone point out what wrong with

Re: [Pw_forum] problem calculating pdos (projwfc.x)

I have enough memory on the disk... and used same pool of processors as used for pw.x. Yet, I am not getting why the error is appearing ?? On Tue, Jan 9, 2018 at 4:01 PM, B S Bhushan wrote: > Dear experts, > > I am trying to calculate the DOS and PDOS of transition metal

[Pw_forum] Strange error out of scf calculation

Dear All, I try to do a scf calculation using pw.x, but got a strange error (below) that puzzled me the whole afternoon. Could anyone point out what wrong with the input file? Thanks a lot. %% task # 0

[Pw_forum] partial phonon density of states

Dear all I have successfully done phonon calculation for my binary system and now I want to calculate partial phonon density of states (PDOS). I also looked some previous discussion of pw_forum but could not understand well, as in vasp it is very easy to plot partial density of state. I would be