<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear QE users and admins,<div><br></div><div>I used QE to optimise the structure of an orthorhombic phase HfN. I used "relax" to minimise the force and stress on the structure. After few days of efforts, I was able to get a satisfied result out of the software however when I tried to calculate the band structure for this optimised unit cell, I got <b>c-band not converged error</b> using "bands". I tried to use "nscf" but the result is the same. Someone told me that for "bands" and "nscf" they are basically the same. I am not that convinced. Could someone explain these two terms please? In the attempt to solve the "c-band not converged" problem I tried to raise the "ecut" and "nbnd". Someone suggested that reducing "mixing_beta" may help but I found no luck in that. I am just so curious that for a "scf" calc. it was well converged and no error occurred but for "nscf" it was not converged which is strange since "nscf" used the same kohn-sham potential (if I was right?).</div><div><br></div><div>Thank you so much.</div><div><br><div>
Best Regards,<br><i><u>Hongze Xia</u></i><br>PhD candidate in Photovoltaics Engineering<br>University of New South Wales<br>Sydney 2052 Australia
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