<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>On Oct 14, 2013, at 12:02 PM, Yusuf Zuntu <<a href="mailto:yzunt@yahoo.com">yzunt@yahoo.com</a>> wrote:</div><br class="Apple-interchange-newline"><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; position: static; z-index: auto; "><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 5.075 2.0 8.785<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>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://pwscf.org/mailman/listinfo/pw_forum</blockquote></div><br><div apple-content-edited="true">
<span class="Apple-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-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><span class="Apple-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; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-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; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-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; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-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; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><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></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></span></div><div><span style="background-color: rgb(255, 255, 255); ">Giovanni<br></span><br></div><div style="font-family: Helvetica; font-size: medium; "><br></div><div style="font-family: Helvetica; font-size: medium; ">--</div><div style="font-family: Helvetica; font-size: medium; "><div><br></div><div>**** PLEASE NOTICE THE NEW E-MAIL ADDRESS: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a></div></div><div style="font-family: Helvetica; font-size: medium; "><br></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></div><div>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009">http://www.researcherid.com/rid/A-1951-2009</a></div><div>Web page: <a href="http://people.na.infn.it/~cantele">http://people.na.infn.it/~cantele</a></div><div> <a href="http://www.nanomat.unina.it">http://www.nanomat.unina.it</a></div></div></span></div></span></div></span></div></span></span>
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