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