<font style="color:rgb(153,51,0)" size="2"><i>Hi Guys,<br><br>I am new to Quantum Espresso and am having trouble getting an input to submit. My input file is as follows:</i></font><br><br> &CONTROL<br> title = benzacidscftest ,<br>
calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = '/home/mreish/tmp/' ,<br> pseudo_dir = '/usr/share/espresso/pseudo/' ,<br>
prefix = 'batest' ,<br> disk_io = 'default' ,<br> /<br> &SYSTEM<br> ibrav = 12,<br> nat = 60,<br> ntyp = 3,<br>
ecutwfc = 5 ,<br> ecutrho = 40 ,<br> /<br> &ELECTRONS<br> conv_thr = 1.0d-8 ,<br> mixing_beta = 0.7 ,<br> /<br>ATOMIC_SPECIES<br> C 12.01000 C.pz-vbc.UPF <br>
O 16.00000 O.pz-van_ak.UPF <br> H 1.00000 H.pz-vbc.UPF <br>ATOMIC_POSITIONS alat <br> O 0.221300000 0.237200000 0.013200000 <br> C 0.100100000 0.271300000 0.057600000 <br> C 0.181600000 0.474000000 0.103700000 <br>
C 0.384900000 0.626500000 0.097000000 <br> C 0.459600000 0.818200000 0.140600000 <br> C 0.331700000 0.853400000 0.190200000 <br> C 0.129900000 0.702400000 0.196500000 <br>
C 0.053300000 0.513300000 0.153400000 <br> H 0.473000000 0.599000000 0.061000000 <br> H 0.606000000 0.924000000 0.136000000 <br> H 0.382000000 0.991000000 0.221000000 <br>
H 0.041000000 0.730000000 0.232000000 <br> O 0.909200000 0.141000000 0.064700000 <br> H 0.909000000 0.405000000 0.158000000 <br> H 0.864000000 0.013000000 0.038000000 <br>
O 0.090800000 0.641000000 0.435300000 <br> H 0.091000000 0.905000000 0.342000000 <br> H 0.136000000 0.513000000 0.462000000 <br> C 0.615100000 0.126500000 0.403000000 <br>
C 0.540400000 0.318200000 0.359400000 <br> C 0.668300000 0.353400000 0.309800000 <br> C 0.870100000 0.202400000 0.303500000 <br> C 0.946700000 0.013300000 0.346600000 <br>
H 0.527000000 0.099000000 0.439000000 <br> H 0.394000000 0.424000000 0.364000000 <br> H 0.618000000 0.491000000 0.279000000 <br> H 0.959000000 0.230000000 0.268000000 <br>
O 0.778700000 0.737200000 0.486800000 <br> C 0.899900000 0.771300000 0.442400000 <br> C 0.818400000 0.974000000 0.396300000 <br> O 0.090800000 0.859000000 0.935300000 <br>
H 0.091000000 0.595000000 0.842000000 <br> H 0.136000000 0.987000000 0.962000000 <br> O 0.778700000 0.762800000 0.986800000 <br> C 0.899900000 0.728700000 0.942400000 <br>
C 0.818400000 0.526000000 0.896300000 <br> C 0.615100000 0.373500000 0.903000000 <br> C 0.540400000 0.181800000 0.859400000 <br> C 0.668300000 0.146600000 0.809800000 <br>
C 0.870100000 0.297600000 0.803500000 <br> C 0.946700000 0.486700000 0.846600000 <br> H 0.527000000 0.401000000 0.939000000 <br> H 0.394000000 0.076000000 0.864000000 <br>
H 0.618000000 0.009000000 0.779000000 <br> H 0.959000000 0.270000000 0.768000000 <br> O 0.221300000 0.262800000 0.513200000 <br> C 0.100100000 0.228700000 0.557600000 <br>
C 0.181600000 0.026000000 0.603700000 <br> C 0.384900000 0.873500000 0.597000000 <br> C 0.459600000 0.681800000 0.640600000 <br> C 0.331700000 0.646600000 0.690200000 <br>
C 0.129900000 0.797600000 0.696500000 <br> C 0.053300000 0.986700000 0.653400000 <br> H 0.473000000 0.901000000 0.561000000 <br> H 0.606000000 0.576000000 0.636000000 <br>
H 0.382000000 0.509000000 0.721000000 <br> H 0.041000000 0.770000000 0.732000000 <br> O 0.909200000 0.359000000 0.564700000 <br> H 0.909000000 0.095000000 0.658000000 <br>
H 0.864000000 0.487000000 0.538000000 <br>K_POINTS automatic <br> 1 1 1 1 1 1 <br><br style="color:rgb(153,51,0)"><i><span style="color:rgb(153,51,0)">This job cannot be run by QE and give me the following output:</span></i><br>
<br> Program PWSCF v.4.3.2 starts on 30Apr2012 at 22:10:50 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
<br> Parallel version (MPI), running on 1 processors<br><br> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br>
Max angular momentum in pseudopotentials (lmaxx) = 3<br> Waiting for input...<br> Reading input from stdin<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from read_namelists : error # 5010<br>
reading namelist control <br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br><i><span style="color:rgb(153,51,0)">Sorry for the obvious lack of knowledge with the program but I am having trouble figuring out what the error message " </span></i><span style="color:rgb(153,51,0)"><span style="color:rgb(0,0,0)">error # 5010</span></span><i><span style="color:rgb(153,51,0)">" means and any help would be greatly appreciated.</span> <span style="color:rgb(153,51,0)">(also apologies if this message is outside of the forum rules but the link explaining the forum rules seems not to be working)</span></i><br style="color:rgb(153,51,0)">
<br style="color:rgb(153,51,0)"><span style="color:rgb(153,51,0)">Cheers,</span><br style="color:rgb(153,51,0)"><br style="color:rgb(153,51,0)"><span style="color:rgb(153,51,0)">Matthew Reish</span><br style="color:rgb(153,51,0)">
<span style="color:rgb(153,51,0)">University of Otago Chemistry Department</span><br style="color:rgb(153,51,0)"><span style="color:rgb(153,51,0)">Dunedin, New Zealand</span><br><br><br><br>