<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" 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>
</p>
<p>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);"></span><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>
When I use xcrysden to visualize my structure it looks okay but I don't know what the reason is for the error. I put my input file in case you need to look at:
<br>
</p>
<p><span style="color: rgb(0, 111, 201);"></span><br>
</p>
<p><span style="color: rgb(0, 111, 201);"></span><span style="color: rgb(0, 111, 201);">&CONTROL</span><br>
<span style="color: rgb(0, 111, 201);"> calculation = 'relax' ,</span><br>
<span style="color: rgb(0, 111, 201);"> restart_mode = 'from_scratch' ,</span><br>
<span style="color: rgb(0, 111, 201);"> wf_collect = .true. ,</span><br>
<span style="color: rgb(0, 111, 201);"> outdir = './scratch' ,</span><br>
<span style="color: rgb(0, 111, 201);"> wfcdir = './scratch' ,</span><br>
<span style="color: rgb(0, 111, 201);"> pseudo_dir = '/global/espresso/pseudo' ,</span><br>
<span style="color: rgb(0, 111, 201);"> prefix = 'CHA' ,</span><br>
<span style="color: rgb(0, 111, 201);"> verbosity = 'high' ,</span><br>
<span style="color: rgb(0, 111, 201);"> etot_conv_thr = 1e-5 ,</span><br>
<span style="color: rgb(0, 111, 201);"> forc_conv_thr = 1e-4 ,</span><br>
<span style="color: rgb(0, 111, 201);"> nstep = 50 ,</span><br>
<span style="color: rgb(0, 111, 201);"> tstress = .true. ,</span><br>
<span style="color: rgb(0, 111, 201);"> tprnfor = .true. ,</span><br>
<br>
<span style="color: rgb(0, 111, 201);"> /</span><br>
<br>
<span style="color: rgb(0, 111, 201);">&SYSTEM</span><br>
<span style="color: rgb(0, 111, 201);"> ibrav = 0,</span><br>
<span style="color: rgb(0, 111, 201);"> nat = 108,</span><br>
<span style="color: rgb(0, 111, 201);"> ntyp = 2,</span><br>
<span style="color: rgb(0, 111, 201);"> nr1= 32,</span><br>
<span style="color: rgb(0, 111, 201);"> nr2=32,</span><br>
<span style="color: rgb(0, 111, 201);"> nr3=32,</span><br>
<span style="color: rgb(0, 111, 201);"> ecutwfc = 30 ,</span><br>
<span style="color: rgb(0, 111, 201);"> ecutrho = 300 ,</span><br>
<br>
<span style="color: rgb(0, 111, 201);">/</span><br>
<br>
<span style="color: rgb(0, 111, 201);">&ELECTRONS</span><br>
<span style="color: rgb(0, 111, 201);"> electron_maxstep = 100,</span><br>
<span style="color: rgb(0, 111, 201);"> conv_thr = 3e-8 ,</span><br>
<span style="color: rgb(0, 111, 201);"> mixing_mode = 'plain' ,</span><br>
<span style="color: rgb(0, 111, 201);"> mixing_beta = 0.7 ,</span><br>
<span style="color: rgb(0, 111, 201);"> diagonalization = 'david' ,</span><br>
<br>
<span style="color: rgb(0, 111, 201);">/ &IONS<br>
ion_dynamics = 'bfgs' ,<br>
trust_radius_ini = 0.5 ,<br>
/<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>
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>
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>
O 8.79849 7.89448 2.46166<br>
O 4.39856 7.62011 7.38399<br>
O -1.96100 11.84211 7.38399<br>
O -2.43757 4.22357 7.38399<br>
O 2.43757 4.22357 7.38399<br>
O -4.39856 7.62011 7.38399<br>
O 1.96099 11.84211 7.38399<br>
O 4.37053 10.41938 1.94186<br>
O -4.37121 10.41820 1.94186<br>
O 2.46629 1.42470 12.82514<br>
O 6.83818 8.99468 12.82514<br>
O 11.20803 1.42352 12.82514<br>
O 6.83818 6.79585 6.86419<br>
O 4.37053 2.52412 6.86419<br>
O 9.30379 2.52293 6.86419<br>
O 9.30379 5.37233 2.98047<br>
O 6.83818 1.09942 2.98047<br>
O 4.37053 5.37115 2.98047<br>
O 0.00068 10.74348 11.78653<br>
O -2.46697 6.47175 11.78653<br>
O 2.46629 6.47056 11.78653<br>
O 2.46629 9.31996 7.90281<br>
O 0.00068 5.04705 7.90281<br>
O -2.46697 9.31878 7.90281<br>
O 5.07548 8.79098 0.00000<br>
O 3.52405 0.00000 0.00000<br>
O -5.07548 8.79098 0.00000<br>
O 1.76202 3.05191 0.00000<br>
O 10.15095 0.00000 0.00000<br>
O 5.07548 6.99955 4.92233<br>
O 5.07548 0.89572 4.92233<br>
O 10.36155 3.94763 4.92233<br>
O 8.59952 0.89572 4.92233<br>
O 8.59952 6.99955 4.92233<br>
O 3.31345 3.94763 4.92233<br>
O -1.76202 10.94718 9.84467<br>
O -1.76202 4.84335 9.84467<br>
O 3.52405 7.89526 9.84467<br>
O 1.76202 4.84335 9.84467<br>
O 1.76202 10.94718 9.84467<br>
O -3.52405 7.89526 9.84467<br>
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>
<br>
K_POINTS automatic<br>
4 4 4 1 1 1<br>
</span></p>
<p><br>
<span style="color: rgb(0, 111, 201);"></span></p>
<p><span style="color: rgb(0, 111, 201);"><span style="color: rgb(0, 0, 0);">Any help would be thoroughly appreciated.</span><br>
</span></p>
<p><span style="color: rgb(0, 111, 201);"></span><br>
<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>Amir M. Mofrad<span> <br>
</span></p>
</div>
</div>
</div>
</body>
</html>