[QE-users] Plotting bands from a fixed tot_magetization calculation

Hi,I am quite new to Quantum Espresso (QE).   Forgive me if these questions are covered in places that I haven’t yet found.I have optimized an ionic crystal with a total magnetization.   The attached scf calculation gave the result of the last step of the vc-relax calculation.   I think the

[QE-users] Regarding work function calculation

Dear users, Hello to every one. I am trying to calculate the work function. After doing scf calculation successfully, I did pp.x with the following input file: prefix='Al100', outdir='/home/mohaddeseh/tmp', plot_num=11 filplot='Al100.pot', / iflag=3, output_format=3 / Then, I

Re: [QE-users] Dipole correction: should there be a "dip" in the electrostatic potential?

Hi Thomas, I am using indeed 6.2 compiled with the new xml, I should have checked the bugs first... since it is on the cluster I cannot re-compile but I will forward the information to the cluster people! Thank you for bringing this to my attention, this is *really* good to know! Best, Chris

Re: [QE-users] Dipole correction: should there be a "dip" in the electrostatic potential?

Dear Christoph, which version of QE are you using? Was it compiled with the old XML format or the new one? The new XML format had a bug in the way the input related to the dipole correction was saved. This was solved about a month ago:

[QE-users] Band Structure and DOS contradiction

Dear Dr. Giovanni, Thank you very much for your response. Apologies... if the mail is received multiple times. I think my earlier mail has not reached to the forum due to exceeded attachment size limit. Here, I am sending the mail again with the images of graphene system, Bandstructure and DOS,

[QE-users] Dipole correction: should there be a "dip" in the electrostatic potential?

Dear all, I am (again...) fighting with the dipole correction. I have a system consisting of Ag and MgO centered in the cell around z=0.5 ATOMIC_POSITIONS (crystal) Ag 0.0 0.0 0.323271580 Ag 0.0 0.5 0.385512833 Mg -0.0

[QE-users] the reason of linear band structure

Dear experts, My question is about the reason of appearance the linear dispersion in the band structure of graphene and other Dirac materials and also some other materials like phosphorene. Does it have any well-defined reason? Or maybe it is something accidental! In graphene, the linear band