Re: [QE-users] Not converging

Dear Gulshan, In relax and vc-relax calculations the error: Error in routine bfgs (1): dE0s is positive which should never happen in most of the cases tells that you already reached the relaxed structure. Hope this helps Best regards Chiara Cignarella — PhD student EDMX, EPFL

Re: [QE-users] Relaxation on LaTe3

Dear Alejandro, the threshold for the forces is for forces on each atom, not the total force. Did you check also that? Best regards Chiara Cignarella -- PhD student EPFL, MED 2 1023 Lausanne Da: users per conto di

Re: [QE-users] Issues with vc-relax for a slab

Dear Dr. Anupriya Nyayban, so maybe also 'cell_dofree' should be relevant in your case. Best regards Chiara Cignarella PhD THEOS - EPFL Switzerland Da: users per conto di Anupriya Nyayban Inviato: venerdì 26 gennaio 2024 11:47:11 A:

Re: [QE-users] Issues with vc-relax for a slab

Dear Dr. Anupriya Nyayban, you can reduce the mixing_beta first (even up to 0.1), and then playing with mixing_mode/ mixing_ndim usually helps. Since this is a slab, I assume that one of the direction is vacuum, is that right? Maybe you can have a look to the 'assume_isolated' flag for the

Re: [QE-users] The phonon mode eigenvector produced by matdyn.x

Dear Dr. Elie Moujaes, No, it should be the first column real part of x, second column real part of x, third and fourth real and imaginary part of y, and so on.. Best regards Chiara Cignarella PhD THEOS-EPFL Switzerland On 25 Jan 2024, at 15:33, Elio Physics wrote:  Dear all, I have a

Re: [QE-users] the units of the phonon linewidth

Dear zhouchao, in the output file of ph.out with 'electron_phonon'= 'interpolated' or 'simple' you should already have the values of both gamma and lambda, with the corresponding unit of measure. You can find the same information inside elph_dir/elph.inp_lambda*, one for each q point. Note

Re: [QE-users] Zak Phase (Z2 invariant) computation

Dear Rameswar Bhattacharjee To compute the Berry phase you can use WannierTool (http://www.wanniertools.com/) or Z2Pack (https://z2pack.greschd.ch/en/latest/) as post processing of QE. The Zak phase is nothing else that Berry phase along a line, so you

Re: [QE-users] Fermi-Surface Nesting

Dear Kumar, In order to make sure you have a nesting of the Fermi surface you should plot the nesting function (the double deltas function); the points where you see the peaks are the nesting points of the Fermi surface. The phonon softening in the phonon dispersion that you observe should be