<div dir="ltr">Thanks, but do you have any suggestion for my input file?</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Nov 23, 2012 at 4:22 PM, Amin Torabi <span dir="ltr"><<a href="mailto:mtorabi@uwo.ca" target="_blank">mtorabi@uwo.ca</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr">Dear all,<div><br></div><div><span>Using the following input file, I am trying to reproduce the bandgap of ZnS (</span>wurtzite). The structure is optimized (vc-relax at 1 atm) employing PBEsol, and now I am using HSE to do scf.</div>
<div><br></div><div>Question: </div><div>using nqx1=nqx2=nqx3=1, I found the bandgap to be 3.66 eV, which is comparable to others (PRL 102, 226401 (2009); however, by using nqx1=nqx2=3 and nqx3=2, the bandgap is reduced to 3.24ev.</div>
<div><br></div><div>Does denser auxiliary mesh not mean an improved calculation?</div><div>I would appreciate any comment on my input file?</div><div>Thanks!</div><div><br></div><div><br></div><div><br></div><div><div>&CONTROL</div>
<div>
calculation = 'scf'</div><div> prefix = 'ZnS'</div><div> pseudo_dir = '...'</div><div> outdir = '...'</div><div>/</div><div>&SYSTEM</div>
<div> ibrav = 0</div><div> celldm(1) = 7.20174629</div><div> nat = 4</div><div> ntyp = 2</div>
<div> nbnd = 20</div><div> ecutwfc = 110</div><div> nqx1 = 1</div><div> nqx2 = 1</div><div> nqx3 = 1</div><div> input_dft = 'hse'</div>
<div> x_gamma_extrapolation = .true</div><div> exxdiv_treatment='gygi-baldereschi'</div><div>/</div><div>&ELECTRONS</div><div> conv_thr = 1.0D-7</div><div>/</div><div>ATOMIC_SPECIES</div>
<div> Zn 65.409 Zn.pbe-nc.UPF</div><div> S 32.066 S.pbe-n-nc.UPF</div><div>CELL_PARAMETERS (alat= 7.20174629)</div><div> 0.992513482 0.000001434 0.000000000</div><div> -0.496255499 0.859542606 0.000000000</div>
<div> 0.000000000 0.000000000 1.628169588</div><div>ATOMIC_POSITIONS (crystal)</div><div>Zn 0.333333038 0.666666962 0.000366211</div><div>Zn 0.666666962 0.333333038 0.500366148</div><div>S 0.333333175 0.666666825 0.374633891</div>
<div>S 0.666666825 0.333333175 0.874633750</div><div>K_POINTS automatic</div><div> 6 6 4 0 0 0</div></div></div><span class="HOEnZb"><font color="#888888"><br clear="all"><div><br></div>-- <br><div dir="ltr"><div>
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Amin Torabi<br>Ph.D. Student<br>Chemistry Dept.<br>Western University<br>London, On Canada, N6A 5B7<br><span style="font-family:'Droid Sans',arial,sans-serif;font-size:13px;border-collapse:collapse;color:rgb(32,32,32)">Phone: <a value="+15196612111" style="color:rgb(103,117,58)">519-661-2111</a> Ext: 87871</span><div>
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Amin Torabi<br>Ph.D. Student<br>Chemistry Dept.<br>Western University<br>London, On Canada, N6A 5B7<br><span style="font-family:'Droid Sans',arial,sans-serif;font-size:13px;border-collapse:collapse;color:rgb(32,32,32)">Phone: <a value="+15196612111" style="color:rgb(103,117,58)">519-661-2111</a> Ext: 87871</span><div>
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