<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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