<div dir="ltr"><div>Dear <span style class="">Yusuf</span>,<br></div> apparently, you missed this newline<br><div><pre>    B 12.275 2.0 11.295<br>    B 5.8 2.0 12.55<br>    N                  <========
 7.25 2.0 12.55<br>    B 10.15 2.0 12.55<br>    N 11.6 2.0 12.55</pre>change it to:<br><pre>    N 7.25 2.0 12.55</pre><br></div><div>  Best regards<br></div><div><br></div><div class="gmail_extra"><br><br><div class="gmail_quote">
On Mon, Oct 14, 2013 at 12:02 PM, <span style class="">Yusuf</span> <span style class="">Zuntu</span> <span dir="ltr"><<a href="mailto:yzunt@yahoo.com" target="_blank"><span style class="">yzunt</span>@yahoo.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div style="font-size:12pt;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif">
<pre>Dear All,<br>Please help me reconcile this persistent error. I am trying to run relax calculation of <br>Armchir BN nanoribbons. This error informations keeps showing.<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 standard input<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine  read_namelists (5010):<br>      reading namelist system<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping
 ...<br><br>Below are my input parameters<br><br><br>&CONTROL<br>                 calculation = 'relax' ,<br>                  title      = 'abnnh44'<br>                restart_mode = 'from_scratch' ,<br>
                      prefix = 'abnnh44rlx'<br>                      outdir = '/home/...' ,<br>                  pseudo_dir = '/home/..... ,<br>                     tstress = .true. ,<br>                     tprnfor = .true. ,<br>
 /<br> &SYSTEM<br>                        ibrav = 8,<br>                      celldm(1) = 36.6767,<br>                   celldm(2) = 0.64424,  <br>                    celldm(3) = 1.27131,<br>                       nat = 44,<br>
                        ntyp = 3,<br>                     ecutwfc = 30 ,<br>                     ecutrho = 160 , <br>                  tot_charge = 0.0,<br>                   ccupations = 'smearing' ,<br>                     degauss = 0.02 ,<br>
                    smearing = 'marzari-vanderbilt'
 ,<br> /<br> &ELECTRONS<br>                    conv_thr = 1.D-6 ,<br>                 mixing_beta = 0.3D0 ,<br>/<br> &IONS<br>                ion_dynamics = 'bfgs' ,<br>           pot_extrapolation = 'second_order' ,<br>
           wfc_extrapolation = 'second_order' ,<br> /<br>ATOMIC_SPECIES<br>    B 10.811 B.pbe-n-van_ak.UPF<br>    N 14.0067 N.pbe-van_ak.UPF<br>    H 1.00794 H.pbe-van_ak.UPF<br>ATOMIC_POSITIONS (angstrom)<br>    H 5.075 2.0 6.7473<br>
    H 7.975 2.0 6.7473<br>    H 9.425 2.0 6.7473<br>    H 12.275 2.0 6.7473<br>    B 5.8 2.0 7.53<br>    N 7.25 2.0 7.53<br>    B 10.15 2.0 7.53<br>    N 11.6 2.0 7.53<br>    N <a href="tel:5.075%202.0%208.785" value="+15075208785" target="_blank">5.075 2.0 8.785</a><br>
    B 7.975 2.0 8.785<br>    N 9.425 2.0 8.785<br>    B 12.275 2.0 8.785<br>    B 5.8 2.0 10.04<br>    N 7.25 2.0 10.04<br>    B 10.15 2.0 10.04<br>    N 11.6 2.0 10.04<br>    N 5.075 2.0 11.295<br>    B 7.975 2.0 11.295<br>
    N 9.425 2.0 11.295<br>    B 12.275 2.0 11.295<br>    B 5.8 2.0 12.55<br>    N
 7.25 2.0 12.55<br>    B 10.15 2.0 12.55<br>    N 11.6 2.0 12.55<br>    N 5.075 2.0 13.805<br>    B 7.975 2.0 13.805<br>    N 9.425 2.0 13.805<br>    B 12.275 2.0 13.805<br>    B 5.8 2.0 15.06<br>    N 7.25 2.0 15.06<br>
    B 10.15 2.0 15.06<br>    N 11.6 2.0 15.06<br>    N 5.075 2.0 16.315<br>    B 7.975 2.0 16.315<br>    N 9.425 2.0 16.315<br>    B 12.275 2.0 16.315<br>    B 5.8 2.0 17.57<br>    N 7.25 2.0 17.57<br>    B 10.15 2.0 17.57<br>
    N 11.6 2.0 17.57<br>    H 5.075 2.0 18.3973<br>    H 7.975 2.0 18.3973<br>    H 9.425 2.0 18.3973<br>    H 12.275 2.0 18.3973  <br>K_POINTS automatic <br>  4 1 1  0 0 0 <br><br><br></pre></div></div><br>_______________________________________________<br>

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Dr. <span style class="">Julen</span> <span style class="">Larrucea</span>
Postdoctoral researcher,
<span style class="">BCCMS</span>, <span style class="">HMI</span> Group, University of Bremen
Phone: +49 421 218 64582
Fax: +49 421 218 64599<br> <a href="http://www.larrucea.eu" target="_blank">http://www.<span style class="">larrucea</span>.<span style class="">eu</span></a></pre>
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