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I'm using Burai, the gui version of Quantum Espresso to carry out SCF calculations for a material. I followed the excellent tutorial series from here which carries out the calculations on the silicon example that comes with Burai. I was able to replicate the results successfully.

For my own material however the log file shows no iterations. I presume that is because of some problem with my input file.

I've uploaded the cif, QE scf input, and log files in this google drive folder here. For a quick glance, my scf input file opens like this:

&SYSTEM a = 2.18630e+01 b = 1.29505e+01 c = 6.12070e+00 cosac = -2.10096e-01 degauss = 1.00000e-02 ecutrho = 4.10902e+02 ecutwfc = 4.56558e+01 ibrav = -12 nat = 164 nspin = 1 ntyp = 4 occupations = "fixed" smearing = "gaussian" starting_magnetization(1) = 0.00000e+00 starting_magnetization(2) = 0.00000e+00 starting_magnetization(3) = 0.00000e+00 starting_magnetization(4) = 2.00000e-01 / &ELECTRONS conv_thr = 1.00000e-06 electron_maxstep = 200 mixing_beta = 4.00000e-01 startingpot = "atomic" startingwfc = "atomic+random" / K_POINTS {automatic} 4 4 4 0 0 0

Any help would be much appreciated.

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  • $\begingroup$ Thanks for your question. Do you also need to include your pseudopotentials in Burai? $\endgroup$ Commented Dec 8, 2022 at 8:22
  • $\begingroup$ Yes. There is a library of pseudopotentials accompanying the software but one can also use any other library. See for instance here $\endgroup$ Commented Dec 8, 2022 at 8:34
  • $\begingroup$ Ok, I was not seeing the use of pseudopotential in your question screenshot. That's why asked. $\endgroup$ Commented Dec 8, 2022 at 10:39
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    $\begingroup$ I gave my +1 long ago, but I came here now to ask if you've figured this out now? Are you still actively in need of an answer? Please update us! Also please see this, and adjust the question accordingly (if you want it to remain open): mattermodeling.meta.stackexchange.com/q/393/5 $\endgroup$ Commented May 28, 2023 at 2:56
  • $\begingroup$ Thank you. I actually switched to good ol' command line eventually. Tried so many things I don't even remember what solved it. So I guess it can be closed. Thank you for the link. Sorry I hadn't read that before. $\endgroup$ Commented May 28, 2023 at 10:07

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