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<p>Thank you for your reply.<br>
</p>
<p><br>
</p>
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<p>Best,<br>
</p>
<p><br>
</p>
<p>Amir M. Mofrad<span> </span></p>
<p>Graduate Research Assistant <span> </span></p>
<p>Chemical Engineering Department</p>
<p>University of Missouri<br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> on behalf of Máximo Ramírez <aquiles011@gmail.com><br>
<b>Sent:</b> Monday, July 18, 2016 10:54:19 AM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] VC-RELAX not converged</font>
<div> </div>
</div>
<div>
<p>Hello Amir,</p>
<p><br>
</p>
<p>You can try the following:</p>
<p><br>
</p>
<p>Use more denser k-points</p>
<p>Grater value for nstep and electron_maxstep</p>
<p>Also you can use lesser value for mixing_beta<br>
</p>
<br>
<div class="moz-cite-prefix">El 18/07/16 a las 11:40, Mofrad, Amir Mehdi (MU-Student) escribió:<br>
</div>
<blockquote cite="mid:BN3PR01MB1352BCF82E9ABE1E0D563BAAA73E0@BN3PR01MB1352.prod.exchangelabs.com" type="cite">
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<p>Dear all, </p>
<p><br>
</p>
<p>I want to do a cell optimization but I keep getting the same error: </p>
<div><span style="color:rgb(255,0,0)"> task # 2</span></div>
<div><span style="color:rgb(255,0,0)"> from ggen : error # 4</span></div>
<div><span style="color:rgb(255,0,0)"> g-vectors missing !</span></div>
<div><br>
</div>
<div>Here is my input file in case you might need to take a look at:</div>
<div>
<div> <span style="color:rgb(0,111,201)">&CONTROL</span></div>
<div><span style="color:rgb(0,111,201)"> calculation = 'vc-relax' ,</span></div>
<div><span style="color:rgb(0,111,201)"> restart_mode = 'from_scratch' ,</span></div>
<div><span style="color:rgb(0,111,201)"> wf_collect = .true. ,</span></div>
<div><span style="color:rgb(0,111,201)"> outdir = './scratch' ,</span></div>
<div><span style="color:rgb(0,111,201)"> wfcdir = './scratch' ,</span></div>
<div><span style="color:rgb(0,111,201)"> pseudo_dir = '/global/espresso/pseudo' ,</span></div>
<div><span style="color:rgb(0,111,201)"> prefix = 'SOD' ,</span></div>
<div><span style="color:rgb(0,111,201)"> verbosity = 'high' ,</span></div>
<div><span style="color:rgb(0,111,201)"> etot_conv_thr = 1e-5 ,</span></div>
<div><span style="color:rgb(0,111,201)"> forc_conv_thr = 1e-4 ,</span></div>
<div><span style="color:rgb(0,111,201)"> nstep = 50 ,</span></div>
<div><span style="color:rgb(0,111,201)"> tstress = .true. ,</span></div>
<div><span style="color:rgb(0,111,201)"> tprnfor = .true. ,</span></div>
<div><span style="color:rgb(0,111,201)"> /</span></div>
<div><span style="color:rgb(0,111,201)"> &SYSTEM</span></div>
<div><span style="color:rgb(0,111,201)"> ibrav = 0,</span></div>
<div><span style="color:rgb(0,111,201)"> nat = 42,</span></div>
<div><span style="color:rgb(0,111,201)"> ntyp = 4,</span></div>
<div><span style="color:rgb(0,111,201)"> ecutwfc = 35 ,</span></div>
<div><span style="color:rgb(0,111,201)"> ecutrho = 350 ,</span></div>
<div><span style="color:rgb(0,111,201)"> /</span></div>
<div><span style="color:rgb(0,111,201)"> &ELECTRONS</span></div>
<div><span style="color:rgb(0,111,201)"> electron_maxstep = 100,</span></div>
<div><span style="color:rgb(0,111,201)"> conv_thr = 3e-8 ,</span></div>
<div><span style="color:rgb(0,111,201)"> mixing_mode = 'plain' ,</span></div>
<div><span style="color:rgb(0,111,201)"> mixing_beta = 0.7 ,</span></div>
<div><span style="color:rgb(0,111,201)"> diagonalization = 'david' ,</span></div>
<div><span style="color:rgb(0,111,201)"> /</span></div>
<div><span style="color:rgb(0,111,201)"> &IONS</span></div>
<div><span style="color:rgb(0,111,201)"> ion_dynamics = 'bfgs' ,</span></div>
<div><span style="color:rgb(0,111,201)"> trust_radius_ini = 0.5 ,</span></div>
<div><span style="color:rgb(0,111,201)"> /</span></div>
<div><span style="color:rgb(0,111,201)">&CELL</span></div>
<div><span style="color:rgb(0,111,201)"> cell_dynamics = 'bfgs',</span></div>
<div><span style="color:rgb(0,111,201)">/</span></div>
<div><br>
</div>
<div><span style="color:rgb(0,111,201)">CELL_PARAMETERS bohr</span></div>
<div><span style="color:rgb(0,111,201)"> 16.720296750 0.000000000 0.000000000</span></div>
<div><span style="color:rgb(0,111,201)"> 0.000000000 16.720296750 0.000000000</span></div>
<div><span style="color:rgb(0,111,201)"> 0.000000000 0.000000000 16.720296750</span></div>
<div>
<div><span style="color:rgb(0,111,201)">ATOMIC_SPECIES</span><br>
<span style="color:rgb(0,111,201)"> Si 28.08600 Si.pbe-n-rrkjus_psl.0.1.UPF</span><br>
<span style="color:rgb(0,111,201)"> O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF</span><br>
<span style="color:rgb(0,111,201)"> Al 26.981539 Al.pbe-n-rrkjus_psl.0.1.UPF</span><br>
<span style="color:rgb(0,111,201)"> Na 22.989769 Na.pbe-sp-van_ak.UPF</span><br>
<br>
</div>
<div><span style="color:rgb(0,111,201)">ATOMIC_POSITIONS angstrom</span></div>
<div><span style="color:rgb(0,111,201)">Si 2.21200 0.00000 4.42400</span></div>
<div><span style="color:rgb(0,111,201)">Si 6.63600 0.00000 4.42400</span></div>
<div><span style="color:rgb(0,111,201)">Si 4.42400 2.21200 0.00000</span></div>
<div><span style="color:rgb(0,111,201)">Si 4.42400 6.63600 0.00000</span></div>
<div><span style="color:rgb(0,111,201)">Si 0.00000 4.42400 2.21200</span></div>
<div><span style="color:rgb(0,111,201)">Si 0.00000 4.42400 6.63600</span></div>
<div><span style="color:rgb(0,111,201)">Al 2.21200 4.42400 0.00000</span></div>
<div><span style="color:rgb(0,111,201)">Al 6.63600 4.42400 0.00000</span></div>
<div><span style="color:rgb(0,111,201)">Al 0.00000 2.21200 4.42400</span></div>
<div><span style="color:rgb(0,111,201)">Al 0.00000 6.63600 4.42400</span></div>
<div><span style="color:rgb(0,111,201)">Al 4.42400 0.00000 2.21200</span></div>
<div><span style="color:rgb(0,111,201)">Al 4.42400 0.00000 6.63600</span></div>
<div><span style="color:rgb(0,111,201)"> O 1.20864 3.83826 1.31835</span></div>
<div><span style="color:rgb(0,111,201)"> O 7.63936 5.00974 1.31835</span></div>
<div><span style="color:rgb(0,111,201)"> O 7.63936 3.83826 7.52965</span></div>
<div><span style="color:rgb(0,111,201)"> O 1.20864 5.00974 7.52965</span></div>
<div><span style="color:rgb(0,111,201)"> O 1.31835 1.20864 3.83826</span></div>
<div><span style="color:rgb(0,111,201)"> O 1.31835 7.63936 5.00974</span></div>
<div><span style="color:rgb(0,111,201)"> O 7.52965 7.63936 3.83826</span></div>
<div><span style="color:rgb(0,111,201)"> O 7.52965 1.20864 5.00974</span></div>
<div><span style="color:rgb(0,111,201)"> O 3.83826 1.31835 1.20864</span></div>
<div><span style="color:rgb(0,111,201)"> O 5.00974 1.31835 7.63936</span></div>
<div><span style="color:rgb(0,111,201)"> O 3.83826 7.52965 7.63936</span></div>
<div><span style="color:rgb(0,111,201)"> O 5.00974 7.52965 1.20864</span></div>
<div><span style="color:rgb(0,111,201)"> O 8.26226 5.63264 5.74235</span></div>
<div><span style="color:rgb(0,111,201)"> O 0.58574 3.21536 5.74235</span></div>
<div><span style="color:rgb(0,111,201)"> O 8.26226 3.21536 3.10565</span></div>
<div><span style="color:rgb(0,111,201)"> O 0.58574 5.63264 3.10565</span></div>
<div><span style="color:rgb(0,111,201)"> O 5.63264 5.74235 8.26226</span></div>
<div><span style="color:rgb(0,111,201)"> O 3.21536 5.74235 0.58574</span></div>
<div><span style="color:rgb(0,111,201)"> O 3.21536 3.10565 8.26226</span></div>
<div><span style="color:rgb(0,111,201)"> O 5.63264 3.10565 0.58574</span></div>
<div><span style="color:rgb(0,111,201)"> O 5.74235 8.26226 5.63264</span></div>
<div><span style="color:rgb(0,111,201)"> O 5.74235 0.58574 3.21536</span></div>
<div><span style="color:rgb(0,111,201)"> O 3.10565 8.26226 3.21536</span></div>
<div><span style="color:rgb(0,111,201)"> O 3.10565 0.58574 5.63264</span></div>
<div><span style="color:rgb(0,111,201)">Na 1.33074 1.33074 1.33074</span></div>
<div><span style="color:rgb(0,111,201)">Na 7.51726 7.51726 1.33074</span></div>
<div><span style="color:rgb(0,111,201)">Na 7.51726 1.33074 7.51726</span></div>
<div><span style="color:rgb(0,111,201)">Na 1.33074 7.51726 7.51726</span></div>
<div><span style="color:rgb(0,111,201)">Na 5.75474 5.75474 5.75474</span></div>
<div><span style="color:rgb(0,111,201)">Na 3.09326 3.09326 5.75474</span></div>
<div>
<div><span style="color:rgb(0,111,201)"></span><span style="color:rgb(0,111,201)"></span><span style="color:rgb(0,111,201)"></span><span style="color:rgb(0,111,201)"></span><br>
<span style="color:rgb(0,111,201)"></span><span style="color:rgb(0,111,201)">K_POINTS automatic</span><br>
<span style="color:rgb(0,111,201)"> 2 2 2 1 1 1</span><br>
</div>
<span style="color:rgb(0,111,201)"> </span><br>
</div>
Any help would be thoroughly appreciated. <br>
</div>
<br>
</div>
<p><br>
</p>
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<div id="divtagdefaultwrapper" style="font-size:12pt;
color:#000000; background-color:#FFFFFF;
font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Best,<br>
</p>
<p><br>
</p>
<p>Amir M. Mofrad<span> </span></p>
<p>Graduate Research Assistant <span> </span></p>
<p>Chemical Engineering Department</p>
<p>University of Missouri<br>
</p>
</div>
</div>
</div>
<br>
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<div class="moz-signature">-- <br>
<p>Máximo Ramírez</p>
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