Re: [Pw_forum] Phonon calculation of Silicene: ph.x

Dear Jagdish, Yes sir you are right. Please consider it as a typo error. On Thu, Jan 11, 2018 at 10:08 PM, Jagdish verma wrote: > Dear Neelesh, > > I don't know about the error. But in scf input , I think you should have > 36 36 1 0 0 0 k grid because

[Pw_forum] electric field

Dear all, I want to calculate bandstructure of bilayer graphene in presence of electric field. is there any example or document can help me. I appreciate if any one can sent me a paper has been done this calculation in order to compare my results. Best, Eliya Eliya Asmani, Postdoctoral

Re: [Pw_forum] Phonon calculation of Silicene: ph.x

Dear Neelesh, Adding to the answer of Jagdish, there is a fixed dimension: qe-6.2/Modules/parameters.f90: npk= 4, &! max number of k-points (This in version 6.2) As pointed our in the previous answer, the number of actual k points will be reduced significantly if you do not

[Pw_forum] XSpectra orbitals

Dear users, me and my colleagues have calculated some xanes spectra of nanowires using xspectra. Now, but I'm not sure if make sense, I would like to know if there is a way to plot in 3D the orbitals corresponding to specific peaks in the xanes spectra. Is it possible to access to these orbitals

Re: [Pw_forum] Phonon calculation of Silicene: ph.x

Dear Neelesh, I don't know about the error. But in scf input , I think you should have 36 36 1 0 0 0 k grid because silicene has 2D structure. It will decrease k points in scf.out. Please correct me if I said anything wrong. On Thu, Jan 11, 2018 at 5:50 PM, NEELESH GUPTA

[Pw_forum] Phonon calculation of Silicene: ph.x

Dear All , I'm trying to perform a phonon calculation of silicne using using ph.x on QE v 6.0. I running this simulation using parallelzation mpirun -np 32 -hostfile machine ph.x -ndiag4 -nk 2 ph.out Error generated...

Re: [Pw_forum] Is it possible to calculated IR and Raman spectra for molecules adsorbed on metal surfaces

Dear Jibiao Li, A late reply, but: It is not possible to "isolate" the molecule in the calculation nor in the experiment, as any photon hitting the system might cause an electronic excitation, either at the molecule or the surface, so the intensity of the spectrum would be beyond the

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

Dear Jiabao, regarding the first error, it is self-explaining what happens from the error-message that you get: You have to use LDA to compute the Raman cross-section, GGA (PBE is a flavor of GGA) is not implemented. You can find LDA-pseudos here:

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

I replied before to address the first error. The second error is triggered because at the chosen level of theory ZnO turned out to be a metal. A dielectric function for metals is negative and conductance electrons screen external electric field completely -- no Raman intensities. For better

Re: [Pw_forum] Error from Raman calculation by QE 6.1

Raman intensities require polarisation tensor derivatives, which are formally the third-order properties (mixed (2,1) derivatives wrt E and R), and program responded:"third order derivatives not implemented with GGA". Minimally, you can enforce LDA calculations instead of an inferred from PP

[Pw_forum] vc-relax

*Dear all, **I'm trying to perform a "vc-relax" calculation using the smearing* *method with QE v 6.2. **The calculation stops running after iteration at forces acting on atoms* *(atom 54 out of 60 atoms).* *I have tried with both mv and gauss smearing, but I have the **same issue. **Please