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<div>Dear developers,</div><div> I want to use tot_charge to study gating effect on slabs which initially is insulating.</div><div> I found that if I calculate with tot_charge non zero and with smearing, the band structure shows that the material becomes a metal.</div><div> But when I recalculate with tot_charge non zero and without smearing ( default occupation='fixed'), it doesn't warn me that I should use smearing. <br></div><div> This makes me confused. Because, if we calculate metal like copper without smearing, pwscf will definitely warns and won't calculate.</div><div> So first question is how canI determine the material is metal or insulator with tot_charge non zero?</div><div><br></div><div> second, according to the doc when using tot_charge , "In a periodic calculation a compensating jellium background is <span style="line-height: 1.7;">inserted to remove divergences if the cell is not neutral". I don't understand how this jellium is inserted. Especially, if I am calculating slab with vacuum on its two side, will the </span><span style="line-height: 23.8px;">jellium</span><span style="line-height: 23.8px;"> inserted into the vacuum? and is it right? I naively think jellium should inserted into slab, but I don't know what is going on in QE tot_charge with slab calculation.</span></div><div><span style="line-height: 23.8px;"><br></span></div><div><span style="line-height: 23.8px;">best regards</span></div><div> </div><div id="ntes-pcmail-signature" style="font-family:'微软雅黑'"><font style="padding: 0; margin:0;"> </font>
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