Dear Experts,
I tried to run the "tetra_example" in the PHonon directory of the qe-7.1 and 7.2. The outputs of alpha2f.x in this example ("aluminum.a2F.dat" and "al.a2F.out") are strange. Except for the frequency column, the other ones have zero values.
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Dear users,
I am planning to calculate charge density difference at interface of a
heterostructure. So I underwent relaxation of cell ,then scf of hetero
structure, so here are my small doubts
1. Do I need to delete one layer and calculate scf with same lattice cell
and atomic position and do the
Dear Dr. Timrov,
Thank you again!
I'll read the paper you suggested.
I applied the equations I previously mentioned (M Jubair et al 2019 J. Phys.
Commun. 3 055017) but the results were different I expected. I followed the
steps in the hands-on to fill out the lanczos (changing the "itermax" fr
If you want to visualize the charge density variations induced by the
formation of the interface, once you have the optimized structure of the
heterostructure and
its charge density rho_tot, you have to make, at frozen atomic positions
two more scf calculations, obtained from the former by removing
