<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1476103082241_4750"><span id="yui_3_16_0_1_1476103082241_4659" lang="en"><span id="yui_3_16_0_1_1476103082241_4660">I am using the</span> <span id="yui_3_16_0_1_1476103082241_4661">QE</span> <span id="yui_3_16_0_1_1476103082241_4662">for the study of</span> <span id="yui_3_16_0_1_1476103082241_4663">the electronic properties of</span> <span id="yui_3_16_0_1_1476103082241_4664">tantalum</span> <span id="yui_3_16_0_1_1476103082241_4665">nitrate</span> <span id="yui_3_16_0_1_1476103082241_4666">(</span><span id="yui_3_16_0_1_1476103082241_4667">Ta3N5</span><span id="yui_3_16_0_1_1476103082241_4668">)</span><span id="yui_3_16_0_1_1476103082241_4669">.</span> <span id="yui_3_16_0_1_1476103082241_4670">And</span> <span id="yui_3_16_0_1_1476103082241_4671">please make the</span> <span id="yui_3_16_0_1_1476103082241_4672">convergence</span> <span id="yui_3_16_0_1_1476103082241_4673">tests</span> <span id="yui_3_16_0_1_1476103082241_4674">for this system</span> <span id="yui_3_16_0_1_1476103082241_4675">(E</span> <span id="yui_3_16_0_1_1476103082241_4676">(cut)</span> <span id="yui_3_16_0_1_1476103082241_4677">and</span> <span id="yui_3_16_0_1_1476103082241_4678">K points</span><span id="yui_3_16_0_1_1476103082241_4679">)</span><span id="yui_3_16_0_1_1476103082241_4680">.</span> <span id="yui_3_16_0_1_1476103082241_4681">Proceeded to</span> <span id="yui_3_16_0_1_1476103082241_4682">make</span> <span id="yui_3_16_0_1_1476103082241_4683">the calculation of</span> <span id="yui_3_16_0_1_1476103082241_4684">self-consistency</span> <span id="yui_3_16_0_1_1476103082241_4685">(</span><span id="yui_3_16_0_1_1476103082241_4686">SCF</span><span id="yui_3_16_0_1_1476103082241_4687">)</span><span id="yui_3_16_0_1_1476103082241_4688">, the calculation</span> of non-self-consistency<span id="yui_3_16_0_1_1476103082241_4690"></span> <span id="yui_3_16_0_1_1476103082241_4691">using the following</span> <span id="yui_3_16_0_1_1476103082241_4692">pseudopotentials:</span></span></div><div dir="ltr">N.pz-n-kjpaw_psl.0.1.UPF</div><div id="yui_3_16_0_1_1476103082241_5709" dir="ltr">Ta.pz-spn-kjpaw_psl.0.2.UPF</div><div id="yui_3_16_0_1_1476103082241_5710" dir="ltr">Te input is:</div><div id="yui_3_16_0_1_1476103082241_5818" dir="ltr"> &CONTROL<br id="yui_3_16_0_1_1476103082241_5784"> calculation = 'scf',<br id="yui_3_16_0_1_1476103082241_5785"> restart_mode='from_scratch',<br id="yui_3_16_0_1_1476103082241_5786"> title = 'Ta3N5',<br id="yui_3_16_0_1_1476103082241_5787"> prefix = 'Ta3N5_exc1',<br id="yui_3_16_0_1_1476103082241_5788"> pseudo_dir ='./pp',<br id="yui_3_16_0_1_1476103082241_5789"> verbosity ='high', <br id="yui_3_16_0_1_1476103082241_5790"> /<br id="yui_3_16_0_1_1476103082241_5791"> &SYSTEM<br id="yui_3_16_0_1_1476103082241_5792"> ibrav = 9,<br id="yui_3_16_0_1_1476103082241_5793"> celldm(1) = 7.3567038029d0, <br id="yui_3_16_0_1_1476103082241_5794"> celldm(2) = 2.6365270999d0, <br id="yui_3_16_0_1_1476103082241_5795"> celldm(3) = 2.6365270999d0, <br id="yui_3_16_0_1_1476103082241_5796"> nat = 16,<br id="yui_3_16_0_1_1476103082241_5797"> ntyp = 2,<br id="yui_3_16_0_1_1476103082241_5798"> ecutwfc = 160,<br id="yui_3_16_0_1_1476103082241_5799"> ecutrho = 960,<br id="yui_3_16_0_1_1476103082241_5800"> input_dft ='LDA',<br id="yui_3_16_0_1_1476103082241_5801"> <font id="yui_3_16_0_1_1476103082241_8026" color="#9d1811"><b id="yui_3_16_0_1_1476103082241_8025"> occupations ='smearing',<br id="yui_3_16_0_1_1476103082241_5802"> smearing ='mv',<br id="yui_3_16_0_1_1476103082241_5803"> degauss =0.002d0, </b></font><br id="yui_3_16_0_1_1476103082241_5804"> <br id="yui_3_16_0_1_1476103082241_5805">/<br id="yui_3_16_0_1_1476103082241_5806"> &electrons<br id="yui_3_16_0_1_1476103082241_5807"> diagonalization ='david',<br id="yui_3_16_0_1_1476103082241_5808"> mixing_beta = 0.700d0,<br id="yui_3_16_0_1_1476103082241_5809"> /<br id="yui_3_16_0_1_1476103082241_5810">ATOMIC_SPECIES<br id="yui_3_16_0_1_1476103082241_5811"> Ta 180.948000d0 Ta.pz-spn-kjpaw_psl.0.2.UPF<br id="yui_3_16_0_1_1476103082241_5812"> N 14.0067000d0 N.pz-n-kjpaw_psl.0.1.UPF<br id="yui_3_16_0_1_1476103082241_5813">ATOMIC_POSITIONS {crystal}<br id="yui_3_16_0_1_1476103082241_5814"> Ta 0.1342900000d0 0.1342900000d0 0.5601000000d0<br id="yui_3_16_0_1_1476103082241_5815"> Ta 0.8657100000d0 0.8657100000d0 0.0601000000d0<br id="yui_3_16_0_1_1476103082241_5816"> Ta 0.8657100000d0 0.8657100000d0 0.4399000000d0<br id="yui_3_16_0_1_1476103082241_5817"> Ta 0.1342900000d0 0.1342900000d0 0.9399000000d0<br id="yui_3_16_0_1_1476103082241_5877"> Ta 0.2975700000d0 0.2975700000d0 0.2500000000d0<br id="yui_3_16_0_1_1476103082241_5878"> Ta 0.7024300000d0 0.7024300000d0 0.7500000000d0<br id="yui_3_16_0_1_1476103082241_5879"> N 0.7627000000d0 0.7627000000d0 0.2500000000d0<br id="yui_3_16_0_1_1476103082241_5880"> N 0.2373000000d0 0.2373000000d0 0.7500000000d0<br id="yui_3_16_0_1_1476103082241_5881"> N 0.0470000000d0 0.0470000000d0 0.1188000000d0<br id="yui_3_16_0_1_1476103082241_5882"> N 0.9530000000d0 0.9530000000d0 0.6188000000d0<br id="yui_3_16_0_1_1476103082241_5883"> N 0.9530000000d0 0.9530000000d0 0.8812000000d0<br id="yui_3_16_0_1_1476103082241_5884"> N 0.0470000000d0 0.0470000000d0 0.3812000000d0<br id="yui_3_16_0_1_1476103082241_5885"> N 0.3097000000d0 0.3097000000d0 0.0732000000d0<br id="yui_3_16_0_1_1476103082241_5886"> N 0.6903000000d0 0.6903000000d0 0.5732000000d0<br id="yui_3_16_0_1_1476103082241_5887"> N 0.6903000000d0 0.6903000000d0 0.9268000000d0<br id="yui_3_16_0_1_1476103082241_5888"> N 0.3097000000d0 0.3097000000d0 0.4268000000d0<br id="yui_3_16_0_1_1476103082241_5889">K_POINTS (automatic)<br id="yui_3_16_0_1_1476103082241_5890">6 6 6 1 1 1<br id="yui_3_16_0_1_1476103082241_5891"><span id="yui_3_16_0_1_1476103082241_8108" lang="en"><span id="yui_3_16_0_1_1476103082241_8109">The result</span> <span id="yui_3_16_0_1_1476103082241_8110">for the calculation of</span> <span id="yui_3_16_0_1_1476103082241_8111">total</span> <span id="yui_3_16_0_1_1476103082241_8112">state</span> <span id="yui_3_16_0_1_1476103082241_8113">density</span> <span id="yui_3_16_0_1_1476103082241_8114">no</span> <span id="yui_3_16_0_1_1476103082241_8115">energy gap</span> <span id="yui_3_16_0_1_1476103082241_8116">(</span><span id="yui_3_16_0_1_1476103082241_8117">experimentally</span> <span id="yui_3_16_0_1_1476103082241_8118">this</span> <span id="yui_3_16_0_1_1476103082241_8119">has a</span> <span id="yui_3_16_0_1_1476103082241_8120">gap</span> <span id="yui_3_16_0_1_1476103082241_8121">of</span> <span id="yui_3_16_0_1_1476103082241_8122">2.1</span> <span id="yui_3_16_0_1_1476103082241_8123">eV</span><span id="yui_3_16_0_1_1476103082241_8124">)</span><span id="yui_3_16_0_1_1476103082241_8125">.</span> <span id="yui_3_16_0_1_1476103082241_8126">The part</span> <span id="yui_3_16_0_1_1476103082241_8127">I do not understand</span> <span id="yui_3_16_0_1_1476103082241_8128">very well is</span> <span id="yui_3_16_0_1_1476103082241_8129">the</span> <span id="yui_3_16_0_1_1476103082241_8130">related</span> <span id="yui_3_16_0_1_1476103082241_8131">variables:</span><span id="yui_3_16_0_1_1476103082241_8133"> occupation, </span><span id="yui_3_16_0_1_1476103082241_8135">smearing and </span><span id="yui_3_16_0_1_1476103082241_8137">degauss</span>.</span><span id="yui_3_16_0_1_1476103082241_8272" lang="en"><span id="yui_3_16_0_1_1476103082241_8273">What values</span> <span id="yui_3_16_0_1_1476103082241_8274">are suitable</span> <span id="yui_3_16_0_1_1476103082241_8275">for the study</span> <span id="yui_3_16_0_1_1476103082241_8276">of a</span> <span id="yui_3_16_0_1_1476103082241_8277">semiconductor</span> <span id="yui_3_16_0_1_1476103082241_8278">?.</span></span></div><div id="yui_3_16_0_1_1476103082241_8337" dir="ltr"><span id="yui_3_16_0_1_1476103082241_8345" lang="en"><span id="yui_3_16_0_1_1476103082241_8346">Very</span> <span id="yui_3_16_0_1_1476103082241_8347">grateful for</span> <span id="yui_3_16_0_1_1476103082241_8348">the answer.</span></span><br><span id="yui_3_16_0_1_1476103082241_4659" lang="en"><span id="yui_3_16_0_1_1476103082241_4692"></span><span id="yui_3_16_0_1_1476103082241_4693"></span></span></div></div></body></html>