<div dir="ltr">Thank you!<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Oct 6, 2014 at 11:25 AM, shenna shearin <span dir="ltr"><<a href="mailto:smsheari@gmail.com" target="_blank">smsheari@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Hello!<br><br></div>I am trying to run a MD calculation on silica supported copper cluster in supercell. I have went through the archives to find similar problems but I havent come across any. I continue to get this error:<br> <br> task #        36      from  read_namelists  : error #        19      reading namelist ions<br><br></div>Its very clear that my error is a result of the ions but I am unsure how to rectify this problem.<br clear="all"><div><div><div><div>My input reads:<br><br>&control<br>    calculation='md',<br>    title='SiO2 edingtonite strcture:(100)surface + Cu7 using MD',<br>    restart_mode='from_scratch',<br>    prefix='sio2_01_Cu7'<br>    outdir='tempdir',<br>    pseudo_dir='/student/chemistry/shenna/QE/pseudo',<br>   tstress=.true.,<br>    tprnfor=.true.,<br>    dt=20,<br>    nstep=100,<br>    disk_io='high'<br> /<br> &system<br>    ibrav= 8,<br>    celldm(1)=24.415132d0,<br>    celldm(2)= 1.068111d0<br>    celldm(3)= 1.500000d0,<br>    nat=75,<br>    ntyp=4,<br>    ecutwfc =40.0,<br>    ecutrho =400.0,<br>    occupations='smearing',<br>    smearing='gaussian',<br>    degauss=0.02,<br>    nosym=.true.<br> /<br> &electrons<br>    conv_thr=1.0d-8,<br>    mixing_beta=0.7,<br>    mixing_mode='local-TF',<br> /<br> &ions<br>   ! pot_extrapolation='second-order'<br>   ! wfc_extrapolation='second-order'<br>ATOMIC_SPECIES<br>   Si    28.0855  Si.pbe-n-van.UPF<br>    O    15.9994   O.pbe-rrkjus.UPF<br>    H     1.0079   H.pbe-rrkjus.UPF<br>   Cu    63.546   Cu.pbe-d-rrkjus.UPF<br>ATOMIC_POSITIONS alat<br>Si      -0.000244108   0.234531476   0.382996575<br>Si       0.500780933   0.246371521   0.349771956<br>Si      -0.003085319   0.774396819   0.373068753<br>Si       0.495440733   0.773655800   0.322613709<br>Si       0.197752462   0.092397624   0.396252391<br>Si       0.684103131   0.096240992   0.372099296<br>Si       0.182139825   0.627586534   0.336701790<br>Si       0.687781801   0.630167356   0.314750098<br>Si       0.182148836   0.381561889   0.344493517<br>Si       0.698371972   0.382440164   0.314380735<br>Si       0.192627183   0.911737253   0.404108539<br>Si       0.683247159   0.917639875   0.363603039<br>Si       0.320853610   0.269581729   0.507578952<br>Si       0.797601301   0.262138922   0.502124058<br>Si       0.324582074   0.740987442   0.495878923<br>Si       0.786654016   0.747136655   0.500637614<br>Si       0.294603013   0.212841434   0.221585440<br>Si       0.821864850   0.213175735   0.215785040<br>Si       0.287855418   0.796162508   0.212270581<br>Si       0.825759493   0.802737034   0.214689603<br>O        0.195319211  -0.031090285   0.420505869<br>O        0.679945602  -0.027828709   0.388119015<br>O        0.179284804   0.503698198   0.318138398<br>O        0.693743373   0.506686187   0.294876743<br>O        0.080299620   0.138902014   0.402308784<br>O        0.565163376   0.139655493   0.362945676<br>O        0.064556761   0.669697917   0.354843247<br>O        0.570858666   0.673672529   0.297597948<br>O        0.065236393   0.341459880   0.368434920<br>O        0.578110278   0.342015865   0.320731154<br>O        0.072966973   0.868731033   0.409736448<br>O        0.567111094   0.876334905   0.336802140<br>O        0.274199920   0.155429456   0.476006604<br>O        0.739773382   0.153439797   0.469040984<br>O        0.251999037   0.654288055   0.437023821<br>O        0.718865837   0.650031669   0.438674820<br>O        0.256420213   0.358806206   0.443855995<br>O        0.755183578   0.355264815   0.423050693<br>O        0.262296512   0.852599437   0.491693574<br>O        0.729320938   0.853979378   0.462624430<br>O        0.243788152   0.112921583   0.279682590<br>O        0.746188229   0.124781782   0.265872313<br>O        0.233139378   0.684624238   0.235771569<br>O        0.770559394   0.691791040   0.244354113<br>O        0.227914938   0.317745337   0.245041535<br>O        0.761042921   0.324872652   0.221624418<br>O        0.240626796   0.884130208   0.290248128<br>O        0.756332693   0.896255274   0.262721208<br>O        0.444953862   0.280516666   0.460880830<br>O        0.921618106   0.246426282   0.480421546<br>O        0.431996953   0.752339064   0.427838127<br>O        0.905243768   0.750287996   0.456365177<br>O        0.412690570   0.232608522   0.262666382<br>O        0.931221684   0.214554786   0.278679886<br>O        0.413656458   0.789218346   0.228110033<br>O        0.942025906   0.805528078   0.263275790<br>O        0.325211873   0.289353927   0.629055365<br>O        0.772241487   0.294394065   0.618478326<br>O        0.778439837   0.721480026   0.620635393<br>O        0.294866944   0.185365142   0.098956770<br>O        0.842369489   0.191465677   0.093905236<br>O        0.261679850   0.823707650   0.092427869<br>O        0.830294911   0.816050437   0.089967999<br>O        0.354967999   0.699459413   0.608417960<br>H        0.321404868   0.236116240   0.050789137<br>H        0.901148972   0.149383109   0.074620786<br>H        0.296678525   0.881770613   0.060664272<br>H        0.895210417   0.802526613   0.055248268<br>Cu       0.394368353   0.405710166   0.679412999<br>Cu       0.521771611   0.405464658   0.546127201<br>Cu       0.627834896   0.572637974   0.545887048<br>Cu       0.562617084   0.511102070   0.712542993<br>Cu       0.704923984   0.417041107   0.645125500<br>Cu       0.428454601   0.575829299   0.604122799<br>Cu       0.737663540   0.601590361   0.693735563<br>K_POINTS (gamma)<br>______________________________________________________________________________________<br><br></div><div>Your help is greatly appreciated!<span class="HOEnZb"><font color="#888888"><br></font></span></div><span class="HOEnZb"><font color="#888888"><div>-- <br><div dir="ltr"><div>Shenna Shearin</div>
<div>PhD candidate<br></div>
<div>Department of Computational Science & Engineering,</div>
<div>North Carolina A & T State University</div>
<div>Greensboro, NC 27411</div></div>
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</blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr"><div>Shenna Shearin</div>
<div>PhD candidate<br></div>
<div>Department of Computational Science & Engineering,</div>
<div>North Carolina A & T State University</div>
<div>Greensboro, NC 27411</div></div>
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