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Dear all;</div>
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I am doing HSE calculation on TiO<sub>2 </sub>Anatase using NC pseudopotential. </div>
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The code runs but after a while quits out without any errors. Well, I played with the ecut, ecutfock, #nodes and processors, kpoints and sometimes but the code quits out or I get Cholesky error or this error:</div>
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<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space"> </span>EXX smooth grid is not compatible<span class="Apple-converted-space">
</span>with symmetry: change ecutfock</span></p>
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I have increases ecutfock, but the same thing happens again. </div>
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Any help or suggestion is highly appreciated. </div>
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Here is my input:</div>
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</p>
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<span style="font-variant-ligatures: no-common-ligatures"></span><br>
</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">&CONTROL</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space">
</span>calculation ='vc-relax'</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space">
</span>outdir = '.'</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space">
</span>prefix = 'HSE-"60"-k444-q222-EXX-default'</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space">
</span>pseudo_dir = '/home/ma36813/sg15_oncv_upf_2015-10-07',</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space">
</span>tstress = .true.</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space">
</span>verbosity = 'high'</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">/</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">&SYSTEM</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space">
</span>ecutwfc=60,</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space">
</span>ibrav = 0</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space">
</span>nat = 6</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space">
</span>ntyp = 2</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space">
</span>input_dft='hse',</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space">
</span>nqx1=2,nqx2=2,nqx3=2,</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">/</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">&ELECTRONS</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space">
</span>conv_thr=1d-09,</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space">
</span>mixing_beta=0.7d0,</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">/</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">&IONS</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">/</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">&CELL</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">/</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">ATOMIC_SPECIES</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">O<span class="Apple-converted-space">
</span>15.9994 O_ONCV_PBE-1.0.upf</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">Ti
<span class="Apple-converted-space"> </span>47.88 Ti_ONCV_PBE-1.0.upf</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000; min-height: 13.0px">
<span style="font-variant-ligatures: no-common-ligatures"></span><br>
</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">CELL_PARAMETERS (angstrom)</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space">
</span>5.541584258<span class="Apple-converted-space"> </span>-0.013836938 <span class="Apple-converted-space">
</span>0.000000000</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space">
</span>2.943636978 <span class="Apple-converted-space"> </span>4.695144346 <span class="Apple-converted-space">
</span>0.000000000</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures"><span class="Apple-converted-space">
</span>-4.242610618<span class="Apple-converted-space"> </span>-2.340653704 <span class="Apple-converted-space">
</span>2.689044204</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000; min-height: 13.0px">
<span style="font-variant-ligatures: no-common-ligatures"></span><br>
</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">ATOMIC_POSITIONS (crystal)</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">Ti<span class="Apple-tab-span">
</span>0.750000067 <span class="Apple-converted-space"> </span>0.250000067 <span class="Apple-converted-space">
</span>0.500000134</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">Ti<span class="Apple-tab-span">
</span>-0.000000024<span class="Apple-converted-space"> </span>-0.000000024<span class="Apple-converted-space">
</span>-0.000000049</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">O<span class="Apple-converted-space">
</span>0.956690353 <span class="Apple-converted-space"> </span>0.456690189 <span class="Apple-converted-space">
</span>0.499999898</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">O<span class="Apple-converted-space">
</span>0.793307899 <span class="Apple-converted-space"> </span>0.793308016 <span class="Apple-converted-space">
</span>0.000000059</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">O<span class="Apple-converted-space">
</span>0.543309546 <span class="Apple-converted-space"> </span>0.043309710 <span class="Apple-converted-space">
</span>0.499999898</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">O<span class="Apple-converted-space">
</span>0.206692160 <span class="Apple-converted-space"> </span>0.206692043 <span class="Apple-converted-space">
</span>0.000000059</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000; min-height: 13.0px">
<span style="font-variant-ligatures: no-common-ligatures"></span><br>
</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">K_POINTS automatic</span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000"><span style="font-variant-ligatures: no-common-ligatures">4 4 4 0 0 0</span></p>
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<br>
<span style="font-variant-ligatures: no-common-ligatures"></span></p>
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<span style="font-variant-ligatures: no-common-ligatures"></span></p>
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<span style="font-variant-ligatures: no-common-ligatures"></span></p>
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<span style="font-variant-ligatures: no-common-ligatures"></span></p>
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<font face="Times New Roman, Times, serif" size="3">Best regards; </font></p>
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<span style="font-family:"Times New Roman",Times,serif">Mona Asadi Namin</span></p>
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<span style="font-family:"Times New Roman",Times,serif">Graduate student</span></p>
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<span style="font-family:"Times New Roman",Times,serif">Center for simulational physics</span></p>
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<span style="font-family:"Times New Roman",Times,serif">University of Georgia</span></p>
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<span style="color:rgb(0,0,0); font-family:"Times New Roman",Times,serif">E</span><span style="font-family:"Times New Roman",Times,serif">mail:</span><span style="font-family:"Times New Roman",Times,serif; color:rgb(149,79,114)"><a href="mailto:mona.a@uga.edu" style="font-family:"Times New Roman",serif; color:rgb(149,79,114)">mona.a@uga.ed</a>u<a href="mailto:mona.a@uga.edu"></a></span><span style="font-family:"Times New Roman",Times,serif"> </span></p>
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