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Dear all,</div>
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I have just started using Quantum ESPRESSO as my main research involves molecular dynamics simulations. I am working on relaxing a system consisting of a polymer and CO2. I would like to determine if any hydrogen bonds are formed between them. I was wondering
if my input file is correct for this calculation. Below is my input:</div>
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<br>
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&control</div>
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calculation='relax',</div>
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restart_mode='from_scratch',</div>
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prefix='PPN-CO2',</div>
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pseudo_dir = ''</div>
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outdir=''</div>
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tprnfor = .true.</div>
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/</div>
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&system</div>
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ibrav= 1,</div>
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celled(1) = 120.0,</div>
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nat = 99,</div>
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ntyp = 4,</div>
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ecutwfc =50, ecutrho =500,</div>
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vdw_corr = grimme-d3,</div>
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/</div>
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&electrons</div>
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conv_thr = 1.0d-8</div>
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&ions</div>
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ATOMIC_SPECIES</div>
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H 1.0 H.pbe-rrkjus.UPF</div>
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O 16.0 O.pbe-rrkjus.UPF</div>
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N 14.0067 N.pbe-n-rrkjus_psl.1.0.0.UPF</div>
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ATOMIC_POSITIONS {angstrom}</div>
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H -57.11353062 -1.220581882 26.11950978</div>
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C -71.99597952 -4.508618285 10.44514457</div>
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C -73.82200379 -11.74119809 -1.337690697</div>
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C -85.71363999 -10.79843411 -8.290310409</div>
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H -87.18426008 -16.4130564 -17.40592444</div>
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C -95.78257237 -2.585413356 -3.415475963</div>
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H -105.1425787 -1.852948051 -8.770337862</div>
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C -93.94771862 4.612357312 8.261996567</div>
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H -101.861308 10.95288756 11.99120532</div>
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C -81.99987811 3.686542355 15.26278701</div>
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H -80.55861858 9.271125057 24.40457562</div>
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C -61.97141639 -20.34617851 -5.021678753</div>
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H -63.42606003 -25.99275119 -14.23232632</div>
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C -50.07981261 -11.06488417 -5.451180122</div>
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C -41.20463747 -9.584275226 -15.89981845</div>
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H -42.39501388 -15.31585913 -24.98189693</div>
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C -30.73548471 -0.584523586 -14.69324518</div>
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H -23.73564173 0.605870748 -22.82576773</div>
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C -59.52505156 -29.08188789 7.071005071</div>
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C -58.88276323 -42.8546198 7.174894336</div>
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H -60.26312849 -48.5074867 -1.930181594</div>
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C -56.41138361 -49.40697519 19.1632183</div>
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H -55.85984572 -60.19175937 19.33052423</div>
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C -54.67707921 -42.21628209 30.87122975</div>
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H -52.80193531 -47.42120361 40.13977713</div>
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C -55.32152337 -28.35601902 30.77183577</div>
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C -57.70323216 -21.84085427 18.84989429</div>
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H -54.01532735 -22.72248522 39.88854783</div>
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C 19.6835097 12.52991224 18.55344661</div>
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O 19.77582415 3.647514108 25.73720991</div>
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O 19.80329629 21.41247841 11.32436868</div>
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K_POINTS {gamma}</div>
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#K_POINTS {gamma}</div>
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# 3 3 1 0 0 0</div>
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Thank you.</div>
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Best regards,</div>
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Tran</div>
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