[Pw_forum] MD calculations result in errors due to ions
Nicola Marzari
nicola.marzari at epfl.ch
Mon Oct 6 20:39:34 CEST 2014
you didn't close the namelist ions with a / at the end.
also, not sure the ! are read correctly, but you could just try removing
everything, i.e. the three lines
> &ions
> ! pot_extrapolation='second-order'
> ! wfc_extrapolation='second-order'
nicola
On 06/10/2014 20:25, shenna shearin 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
>
>
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--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
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