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

[Brett Dunlap]

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


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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