<div dir="ltr">Dear all,<div><br></div><div>In my "nscf" run subsequent to the scf run the output file says "No symmetry found" though the previous scf run was able to identify 48 symmetry operations. Below is my "nscf" input file:</div><div><br></div><div>-----------------------------------------------------------------------------------------------------------------------</div><div><p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">&CONTROL</span></p><p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  calculation = 'nscf',</span></p><p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  outdir = '/scratch/conte/k/kgudavis/from_python_code/quantum_espresso/tetragonal/scf/nscf/test/BaTiO3_tet_scf/',</span></p><p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  pseudo_dir = '/scratch/conte/a/azadoks/sq2qe/pseudo/pbe/',</span></p><p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)">





</p><p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  verbosity = 'high',</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0);min-height:23px">  lberry = TRUE,</p><p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0);min-height:23px">  gdir = 3,</p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  nppstr = 22,</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">&SYSTEM</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  ecutwfc = 70.0,</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  ibrav = 0,</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  nat = 5,</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  ntyp = 3,</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  occupations = 'fixed',</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">&ELECTRONS</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  conv_thr = 1e-08,</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  electron_maxstep = 500,</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">ATOMIC_SPECIES</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">Ba  137.327  Ba.pbe-mt_fhi.UPF</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">Ti  47.867  Ti.pbe-mt_fhi.UPF</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">O  32.065  O.pbe-mt_fhi.UPF</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">ATOMIC_POSITIONS crystal</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">Ba  0.0  0.0  0.008398017</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">Ti  0.5  0.5  0.473140529</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">O  0.5  0.5  0.008244803</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">O  0.5  0.0  0.519108309</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">O  0.0  0.5  0.519108309</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">K_POINTS automatic</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  24 24 22 0 0 0</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">CELL_PARAMETERS bohr</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">9.205278028  0.0  0.0</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">0.0  9.205278028  0.0</span></p>
<p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">0.0  0.0  9.360049896</span></p>
<p style="margin:0px;font-size:20px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">                                                                                                  </span></p><p style="margin:0px;line-height:normal;font-family:'Courier New';color:rgb(0,0,0)">I doubled the kgrid from 12 12 11 to 24 24 22 in the nscf run. Even if I keep my kgrid the same, it still doesn't find any symmetry. Is there something wrong in my input file?</p><div><span style="font-variant-ligatures:no-common-ligatures"><br></span></div><div><span style="font-variant-ligatures:no-common-ligatures">I was using gaussian smearing in scf calculation and switched to "fixed" occupation in order to calculate polarization. Is this causing the problem?</span></div><div><br></div>regards,</div><div>Karthik Guda<div class="gmail_signature">Purdue University<div></div></div>
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