<div dir="ltr"><div><div>I think it is the same problem described here:<br> <a href="http://www.mail-archive.com/pw_forum%40pwscf.org/msg22112.html">http://www.mail-archive.com/pw_forum%40pwscf.org/msg22112.html</a><br>and here:<br> <a href="http://www.mail-archive.com/pw_forum%40pwscf.org/msg22203.html">http://www.mail-archive.com/pw_forum%40pwscf.org/msg22203.html</a><br></div>If you fix the FFT dimensions, you have to be careful not to "miss" vectors.<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Feb 12, 2016 at 11:44 PM, Mofrad, Amir Mehdi (MU-Student) <span dir="ltr"><<a href="mailto:amzf5@mail.missouri.edu" target="_blank">amzf5@mail.missouri.edu</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 style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Dear all QE experts and developers, <br>
</p>
<p><br>
I want to do a geometry optimization on a zeolite but I get the following error: <br>
</p>
<p> <span style="color:rgb(255,0,0)">task # 0</span><br>
<span style="color:rgb(255,0,0)"> from sym_rho_init_shell : error # 2</span><br>
<span style="color:rgb(255,0,0)"> lone vector</span><br>
Here is my input file in case you need it. <br>
</p>
<p><br>
</p>
<p><span style="color:rgb(0,111,201)">&CONTROL<br>
calculation = 'relax' ,<br>
restart_mode = 'from_scratch' ,<br>
wf_collect = .true. ,<br>
outdir = './scratch' ,<br>
wfcdir = './scratch' ,<br>
pseudo_dir = '/global/espresso/pseudo' ,<br>
prefix = 'CHA' ,<br>
verbosity = 'high' ,<br>
etot_conv_thr = 1e-5 ,<br>
forc_conv_thr = 1e-4 ,<br>
nstep = 50 ,<br>
tstress = .true. ,<br>
tprnfor = .true. ,<br>
<br>
/<br>
<br>
&SYSTEM<br>
ibrav = 0,<br>
nat = 108,<br>
ntyp = 2,<br>
nr1= 32,<br>
nr2=32,<br>
nr3=32,<br>
ecutwfc = 30 ,<br>
ecutrho = 300 ,<br>
<br>
/<br>
</span><span style="color:rgb(0,111,201)">&ELECTRONS<br>
electron_maxstep = 100,<br>
conv_thr = 3e-8 ,<br>
mixing_mode = 'plain' ,<br>
mixing_beta = 0.7 ,<br>
diagonalization = 'david' ,<br>
<br>
/<br>
<br>
&IONS<br>
ion_dynamics = 'bfgs' ,<br>
trust_radius_ini = 0.5 ,<br>
/<br>
CELL_PARAMETERS angstrom<br>
13.6750 0.000000 0.000000<br>
-6.83750 11.84290 0.000000<br>
-0.00000 -0.00000 14.76700<br>
<br>
ATOMIC_SPECIES<br>
Si 28.08600 Si.pbe-n-rrkjus_psl.0.1.UPF<br>
O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF<br>
</span><span style="color:rgb(0,111,201)">ATOMIC_POSITIONS angstrom<br>
O 11.66477 1.16060 1.81191<br>
O 11.23606 3.67248 2.46166<br>
O 0.00068 2.84822 1.94186<br>
O -1.76202 3.05191 0.00000<br>
Si 12.12289 2.68123 1.55201<br>
O 6.83750 9.52169 1.81191<br>
O 2.01022 1.16060 1.81191<br>
O -4.82728 10.68229 12.95509<br>
O 4.82727 10.68229 12.95509<br>
O -0.00000 2.32121 12.95509<br>
O 4.82727 5.10824 6.73424<br>
O 6.83750 1.62642 6.73424<br>
O 8.84772 5.10824 6.73424<br>
O 8.84772 2.78703 3.11042<br>
O 4.82727 2.78703 3.11042<br>
O 6.83750 6.26884 3.11042<br>
O -2.01023 9.05587 11.65658<br>
O -0.00000 5.57406 11.65658<br>
O 2.01022 9.05587 11.65658<br>
O 2.01022 6.73466 8.03276<br>
O -2.01023 6.73466 8.03276<br>
</span><span style="color:rgb(0,111,201)"> O -0.00000 10.21647 8.03276<br>
O 4.87650 7.89448 2.46166<br>
O 4.39993 0.27594 2.46166<br>
O -2.43757 11.56696 12.30534<br>
O 4.39856 8.17041 12.30534<br>
O -1.96100 3.94842 12.30534<br>
O -4.39857 8.17041 12.30534<br>
O 1.96099 3.94842 12.30534<br>
O 2.43757 11.56696 12.30534<br>
O 9.27507 0.27594 2.46166<br>
O 2.43894 3.67248 2.46166<br>
</span><span style="color:rgb(0,111,201)"> O 4.39856 7.62011 7.38399</span><br>
<span style="color:rgb(0,111,201)"> O -1.96100 11.84211 7.38399</span><br>
<span style="color:rgb(0,111,201)"> O -2.43757 4.22357 7.38399</span><br>
<span style="color:rgb(0,111,201)"> O 2.43757 4.22357 7.38399</span><br>
<span style="color:rgb(0,111,201)"> O -4.39856 7.62011 7.38399</span><br>
<span style="color:rgb(0,111,201)"> O 1.96099 11.84211 7.38399</span><br>
<span style="color:rgb(0,111,201)"> O 4.37053 10.41938 1.94186</span><br>
<span style="color:rgb(0,111,201)"> O -4.37121 10.41820 1.94186</span><br>
<span style="color:rgb(0,111,201)"> O 2.46629 1.42470 12.82514</span><br>
<span style="color:rgb(0,111,201)"> O 6.83818 8.99468 12.82514</span><br>
<span style="color:rgb(0,111,201)"> O 11.20803 1.42352 12.82514</span><br>
<span style="color:rgb(0,111,201)"> O 6.83818 6.79585 6.86419</span><br>
<span style="color:rgb(0,111,201)"> O 4.37053 2.52412 6.86419</span><br>
<span style="color:rgb(0,111,201)"> O 9.30379 2.52293 6.86419</span><br>
<span style="color:rgb(0,111,201)"> O 9.30379 5.37233 2.98047</span><br>
<span style="color:rgb(0,111,201)"> O 6.83818 1.09942 2.98047</span><br>
<span style="color:rgb(0,111,201)"> O 4.37053 5.37115 2.98047</span><br>
<span style="color:rgb(0,111,201)"> O 0.00068 10.74348 11.78653</span><br>
<span style="color:rgb(0,111,201)"> O -2.46697 6.47175 11.78653</span><br>
<span style="color:rgb(0,111,201)"> O 2.46629 6.47056 11.78653</span><br>
<span style="color:rgb(0,111,201)"> O 2.46629 9.31996 7.90281</span><br>
<span style="color:rgb(0,111,201)"> O 0.00068 5.04705 7.90281</span><br>
<span style="color:rgb(0,111,201)"> O -2.46697 9.31878 7.90281</span><br>
<span style="color:rgb(0,111,201)"> O 5.07548 8.79098 0.00000</span><br>
<span style="color:rgb(0,111,201)"> O 3.52405 0.00000 0.00000</span><br>
<span style="color:rgb(0,111,201)"> O -5.07548 8.79098 0.00000</span><br>
<span style="color:rgb(0,111,201)"> O 1.76202 3.05191 0.00000</span><br>
<span style="color:rgb(0,111,201)"> O 10.15095 0.00000 0.00000</span><br>
<span style="color:rgb(0,111,201)"> O 5.07548 6.99955 4.92233</span><br>
<span style="color:rgb(0,111,201)"> O 5.07548 0.89572 4.92233</span><br>
<span style="color:rgb(0,111,201)"> O 10.36155 3.94763 4.92233</span><br>
<span style="color:rgb(0,111,201)"> O 8.59952 0.89572 4.92233</span><br>
<span style="color:rgb(0,111,201)"> O 8.59952 6.99955 4.92233</span><br>
<span style="color:rgb(0,111,201)"> O 3.31345 3.94763 4.92233</span><br>
<span style="color:rgb(0,111,201)"> O -1.76202 10.94718 9.84467</span><br>
<span style="color:rgb(0,111,201)">O -1.76202 4.84335 9.84467</span><br>
<span style="color:rgb(0,111,201)"> O 3.52405 7.89526 9.84467</span><br>
<span style="color:rgb(0,111,201)"> O 1.76202 4.84335 9.84467</span><br>
<span style="color:rgb(0,111,201)"> O 1.76202 10.94718 9.84467</span><br>
<span style="color:rgb(0,111,201)"> O -3.52405 7.89526 9.84467</span><br>
<span style="color:rgb(0,111,201)">Si 5.29154 9.15811 1.55201<br>
Si 3.09807 0.00355 1.55201<br>
Si -3.73943 11.83934 13.21499<br>
Si 5.28539 9.16166 13.21499<br>
Si -1.54596 2.68478 13.21499<br>
Si -5.28539 9.16166 13.21499<br>
Si 1.54596 2.68478 13.21499<br>
Si 3.73943 11.83934 13.21499<br>
Si 10.57693 0.00355 1.55201<br>
Si 1.55211 2.68123 1.55201<br>
Si 8.38346 9.15811 1.55201<br>
Si 5.28539 6.62886 6.47435<br>
Si 5.29154 1.26285 6.47435<br>
Si 9.93557 3.95118 6.47435<br>
Si 9.93557 3.94408 3.37032<br>
Si 5.28539 1.26640 3.37032<br>
Si 5.29154 6.63242 3.37032<br>
Si 8.38961 1.26640 3.37032<br>
Si 8.38346 6.63242 3.37032<br>
Si 3.73943 3.94408 3.37032<br>
Si 3.73943 3.95118 6.47435<br>
Si 8.38961 6.62886 6.47435<br>
Si 8.38346 1.26285 6.47435<br>
Si -1.55211 10.57650 11.39668<br>
Si -1.54596 5.21048 11.39668<br>
Si 3.09807 7.89882 11.39668<br>
Si 3.09807 7.89171 8.29265<br>
Si -1.55211 5.21403 8.29265<br>
Si -1.54596 10.58005 8.29265<br>
Si 1.55211 5.21403 8.29265<br>
Si 1.54596 10.58005 8.29265<br>
Si -3.09807 7.89171 8.29265<br>
Si -3.09807 7.89882 11.39668<br>
Si 1.55211 10.57650 11.39668<br>
Si 1.54596 5.21048 11.39668<br>
</span><span style="color:rgb(0,111,201)"><br>
</span></p>
<p><span style="color:rgb(0,111,201)">K_POINTS automatic</span><br>
<span style="color:rgb(0,111,201)">4 4 4 1 1 1</span><br>
<br>
</p>
<p>Any help would be thoroughly appreciated. <br>
</p>
<p><br>
</p>
<p>Best, <br>
</p>
<p><br>
</p>
<div>
<div style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Amir M. Mofrad<span> <br>
</span></p>
<p><br>
</p>
</div>
</div>
</div>
</div>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
</div>