<div dir="ltr">Folks,<div><br></div><div>I've noticed that V5.1.1 does not anymore say that "hybrid XC not implemented for USPP". I tried to test it on TiO2 (WZ), but the results are nonsense. Am I missing something serious in my input:</div><div><br></div><div><br></div><div><p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)">&SYSTEM<br></p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> ibrav = 7</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> A = 3.75</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> C = 9.518</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> nat = 6</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> ntyp = 2</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> nbnd = 25</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> ecutwfc = 60</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> ecutrho = 600</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> nqx1 = 2</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> nqx2 = 2</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> nqx3 = 2</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> input_dft = 'hse'</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> x_gamma_extrapolation = .true</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)">/</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)">&ELECTRONS</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)">/</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)">ATOMIC_SPECIES</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> O 15.9994 O.pbe-n-rrkjus_psl.1.0.0.UPF</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> Ti 47.8670 Ti.pbe-spn-rrkjus_psl.1.0.0.UPF</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)">ATOMIC_POSITIONS crystal</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> Ti 0.0000000 0.0000000 0.0000000</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> Ti -0.5000000 0.7500000 0.2500000</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> O 0.0000000 -0.2080000 -0.2080000</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> O 0.0000000 0.2080000 0.2080000</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> O -0.5000000 0.9580000 0.4580000</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> O -0.5000000 0.5420000 0.0420000</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)">K_POINTS automatic</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> 4 4 2 0 0 0</p></div><div><br></div><div><br></div><div><br></div><div>Part of the output:</div><div><br></div><div><br></div><div><p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> k = 0.0000 0.0000 0.0000 ( 4071 PWs) bands (ev):</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196);min-height:18px"><br></p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> *********************************************-492.5825-480.8464-446.4552</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> -434.6093-412.5616-361.5954-254.9388-177.9391 -64.8112 -61.2709 -28.5068</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> -28.2682 -27.6667 -25.6141 -25.5221 -25.2514 -25.0338 -1.4354 2.3925</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196)"> 4.7201</p>
<p style="margin:0px;font-size:15px;font-family:Courier;color:rgb(76,47,45);background-color:rgb(223,219,196);min-height:18px"><br></p></div><div><br></div><div><br></div><div><br></div><div><br></div><div>-- <br><div><div dir="ltr"><div><span style="color:rgb(32,32,32);font-family:'Droid Sans',arial,sans-serif;font-size:13px">**********************************</span></div>Amin Torabi<br>Ph.D. Candidate<br>Department of Chemistry<br>University of Western Ontario<span style="font-family:'Droid Sans',arial,sans-serif;font-size:13px;border-collapse:collapse;color:rgb(32,32,32)"><br>**********************************</span></div></div>
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