<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt">Dear <span style="background-color:rgb(255, 255, 255);">Giovanni<br><br>Thank you very much for wonderful observation.<br></span><div><span></span></div><div style="display: block;" class="yahoo_quoted"> <br> <br> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> On Monday, October 14, 2013 6:43 PM, Giovanni Cantele <giovanni.cantele@spin.cnr.it> wrote:<br> </font> </div> <div class="y_msg_container"><div id="yiv6306331686"><div><br clear="none"><div><div class="yiv6306331686yqt7264025913" id="yiv6306331686yqt67353"><div>On Oct 14, 2013, at 12:02 PM, Yusuf
Zuntu <<a rel="nofollow" shape="rect" ymailto="mailto:yzunt@yahoo.com" target="_blank" href="mailto:yzunt@yahoo.com">yzunt@yahoo.com</a>> wrote:</div><br class="yiv6306331686Apple-interchange-newline" clear="none"><blockquote type="cite"><div><div style="background-color:rgb(255, 255, 255);font-family:HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;font-size:12pt;"><pre>Dear All,<br clear="none">Please help me reconcile this persistent error. I am trying to run relax calculation of <br clear="none">Armchir BN nanoribbons. This error informations keeps showing.<br clear="none"><br clear="none"> Parallel version (MPI), running on 1 processors<br clear="none"><br clear="none"> Current dimensions of program PWSCF are:<br clear="none"> Max number of different atomic species (ntypx) = 10<br clear="none"> Max number of k-points (npk) = 40000<br clear="none"> Max angular momentum in pseudopotentials
(lmaxx) = 3<br clear="none"> Waiting for input...<br clear="none"> Reading input from standard input<br clear="none"><br clear="none"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br clear="none"> Error in routine read_namelists (5010):<br clear="none"> reading namelist system<br clear="none"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br clear="none"><br clear="none"> stopping
...<br clear="none"><br clear="none">Below are my input parameters<br clear="none"><br clear="none"><br clear="none">&CONTROL<br clear="none"> calculation = 'relax' ,<br clear="none"> title = 'abnnh44'<br clear="none"> restart_mode = 'from_scratch' ,<br clear="none"> prefix = 'abnnh44rlx'<br clear="none"> outdir = '/home/...' ,<br clear="none"> pseudo_dir = '/home/..... ,<br clear="none"> tstress = .true. ,<br clear="none"> tprnfor = .true. ,<br clear="none"> /<br clear="none"> &SYSTEM<br clear="none"> ibrav = 8,<br clear="none"> celldm(1) = 36.6767,<br clear="none"> celldm(2) = 0.64424, <br clear="none"> celldm(3) = 1.27131,<br clear="none"> nat = 44,<br clear="none">
ntyp = 3,<br clear="none"> ecutwfc = 30 ,<br clear="none"> ecutrho = 160 , <br clear="none"> tot_charge = 0.0,<br clear="none"> ccupations = 'smearing' ,<br clear="none"> degauss = 0.02 ,<br clear="none"> smearing = 'marzari-vanderbilt'
,<br clear="none"> /<br clear="none"> &ELECTRONS<br clear="none"> conv_thr = 1.D-6 ,<br clear="none"> mixing_beta = 0.3D0 ,<br clear="none">/<br clear="none"> &IONS<br clear="none"> ion_dynamics = 'bfgs' ,<br clear="none"> pot_extrapolation = 'second_order' ,<br clear="none"> wfc_extrapolation = 'second_order' ,<br clear="none"> /<br clear="none">ATOMIC_SPECIES<br clear="none"> B 10.811 B.pbe-n-van_ak.UPF<br clear="none"> N 14.0067 N.pbe-van_ak.UPF<br clear="none"> H 1.00794 H.pbe-van_ak.UPF<br clear="none">ATOMIC_POSITIONS (angstrom)<br clear="none"> H 5.075 2.0 6.7473<br clear="none"> H 7.975 2.0 6.7473<br clear="none"> H 9.425 2.0 6.7473<br clear="none"> H 12.275 2.0 6.7473<br clear="none"> B 5.8 2.0 7.53<br clear="none"> N 7.25 2.0 7.53<br clear="none"> B 10.15 2.0 7.53<br clear="none"> N 11.6 2.0 7.53<br clear="none"> N 5.075 2.0
8.785<br clear="none"> B 7.975 2.0 8.785<br clear="none"> N 9.425 2.0 8.785<br clear="none"> B 12.275 2.0 8.785<br clear="none"> B 5.8 2.0 10.04<br clear="none"> N 7.25 2.0 10.04<br clear="none"> B 10.15 2.0 10.04<br clear="none"> N 11.6 2.0 10.04<br clear="none"> N 5.075 2.0 11.295<br clear="none"> B 7.975 2.0 11.295<br clear="none"> N 9.425 2.0 11.295<br clear="none"> B 12.275 2.0 11.295<br clear="none"> B 5.8 2.0 12.55<br clear="none"> N
7.25 2.0 12.55<br clear="none"> B 10.15 2.0 12.55<br clear="none"> N 11.6 2.0 12.55<br clear="none"> N 5.075 2.0 13.805<br clear="none"> B 7.975 2.0 13.805<br clear="none"> N 9.425 2.0 13.805<br clear="none"> B 12.275 2.0 13.805<br clear="none"> B 5.8 2.0 15.06<br clear="none"> N 7.25 2.0 15.06<br clear="none"> B 10.15 2.0 15.06<br clear="none"> N 11.6 2.0 15.06<br clear="none"> N 5.075 2.0 16.315<br clear="none"> B 7.975 2.0 16.315<br clear="none"> N 9.425 2.0 16.315<br clear="none"> B 12.275 2.0 16.315<br clear="none"> B 5.8 2.0 17.57<br clear="none"> N 7.25 2.0 17.57<br clear="none"> B 10.15 2.0 17.57<br clear="none"> N 11.6 2.0 17.57<br clear="none"> H 5.075 2.0 18.3973<br clear="none"> H 7.975 2.0 18.3973<br clear="none"> H 9.425 2.0 18.3973<br clear="none"> H 12.275 2.0 18.3973 <br clear="none">K_POINTS automatic <br clear="none"> 4 1 1 0 0 0 <br clear="none"><br clear="none"><br
clear="none"></pre></div></div>_______________________________________________<br clear="none">Pw_forum mailing list<br clear="none"><a rel="nofollow" shape="rect" ymailto="mailto:Pw_forum@pwscf.org" target="_blank" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br clear="none">http://pwscf.org/mailman/listinfo/pw_forum</blockquote></div></div><br clear="none"><div>
<span class="yiv6306331686Apple-style-span" style="border-collapse:separate;color:rgb(0, 0, 0);font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;orphans:2;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;border-spacing:0px;"><span class="yiv6306331686Apple-style-span" style="border-collapse:separate;color:rgb(0, 0, 0);font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;orphans:2;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;border-spacing:0px;"></span></span><div style="word-wrap:break-word;"><span class="yiv6306331686Apple-style-span" style="border-collapse:separate;color:rgb(0, 0,
0);font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;orphans:2;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;border-spacing:0px;"></span><div style="word-wrap:break-word;"><span class="yiv6306331686Apple-style-span" style="border-collapse:separate;color:rgb(0, 0, 0);font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;orphans:2;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;border-spacing:0px;"></span><div style="word-wrap:break-word;"><span class="yiv6306331686Apple-style-span" style="border-collapse:separate;color:rgb(0, 0, 0);font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;orphans:2;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;border-spacing:0px;"></span><div
style="font-family:Helvetica;font-size:medium;">Such an error means that there is some misspelling in the variable names of your input files.</div><div style="font-family:Helvetica;font-size:medium;"><br clear="none"></div><div style="font-family:Helvetica;font-size:medium;">If you correctly reported the input file, you can notice that the name list "SYSTEM", as pointed out in the output file,</div><div style="font-family:Helvetica;font-size:medium;">contains a wrong variable ("ccupations" instead of "occupations").</div><div><span style="background-color:rgb(255, 255, 255);"><br clear="none"></span></div><div><span style="background-color:rgb(255, 255, 255);">Giovanni<br clear="none"></span><br clear="none"></div><div style="font-family:Helvetica;font-size:medium;"><br clear="none"></div><div style="font-family:Helvetica;font-size:medium;">--</div><div style="font-family:Helvetica;font-size:medium;"><div><br clear="none"></div><div>**** PLEASE NOTICE
THE NEW E-MAIL ADDRESS: <a rel="nofollow" shape="rect" ymailto="mailto:giovanni.cantele@spin.cnr.it" target="_blank" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a></div></div><div style="font-family:Helvetica;font-size:medium;"><br clear="none"></div><div style="font-family:Helvetica;font-size:medium;"><div>Giovanni Cantele, PhD</div><div>CNR-SPIN</div><div>c/o Dipartimento di Scienze Fisiche</div><div>Universita' di Napoli "Federico II"</div><div>Complesso Universitario M. S. Angelo - Ed. 6</div><div>Via Cintia, I-80126, Napoli, Italy</div><div>Phone: +39 081 676910</div><div>Skype contact: giocan74</div><div><br clear="none"></div><div>ResearcherID: <a rel="nofollow" shape="rect" target="_blank" href="http://www.researcherid.com/rid/A-1951-2009">http://www.researcherid.com/rid/A-1951-2009</a></div><div>Web page: <a rel="nofollow" shape="rect" target="_blank"
href="http://people.na.infn.it/~cantele">http://people.na.infn.it/~cantele</a></div><div> <a rel="nofollow" shape="rect" target="_blank" href="http://www.nanomat.unina.it/">http://www.nanomat.unina.it</a></div></div></div></div></div>
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