| 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 pseudo-potential are standard. They were generated with the compilation of QE. 1. This SCF calculation starts from scratch with 224 randomized atomic wfcs even though the K4-prefixed files are all present. Could I have used Restart_mode = ‘restart’ even though the previous calculation finished? 2. This optimization only used the Gamma point. I would like to plot the bands at all the special points and lines in BZ as per W. Setyawan and S. Curtarolo., Comp. Mat. Sci-Fi. 49, 299 (2010) (SC). I wrote a small routine to generate 61 points spanning that grid for this MCLC_5 crystal. QE/pw seems to have computed the 122 set of bands at all those points. Does open-source software exist for generating those SC k-points for fixed or arbitrary number of k-points along each of these lines? 3. This calculation is unlikely to be the ground state. Experimentally there is no magnetism, but an EPR signal, for a different crystal with far bigger cations. With my limited experience, it seems not worth the cost to look for an anti-ferromagnetic solution. I would like to plot the bands, ideally of both spins separately. QE/bands quits with error message: The bands
code with constrained magnetization has not been tested. What would an expert do to get those plots, or the plots that I really should use? Thank you. Brett |
k4_scf.in
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Brett I. Dunlap Theoretical Chemistry Section Chemistry Division, Code 6189 U.S. Naval Research Laboratory Washington, DC 20375 T 202.767.3250 F 202.767.1716 www.nrl.navy.mil |
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