[Pw_forum] MD calculations result in errors due to ions

[shenna shearin]

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
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