<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<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">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
<div id="divtagdefaultwrapper" style="font-size:12pt;
color:#000000; background-color:#FFFFFF;
font-family:Calibri,Arial,Helvetica,sans-serif">
<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>
<div id="Signature">
<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>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
<br>
<div class="moz-signature">-- <br>
<p>Máximo Ramírez</p>
</div>
</body>
</html>