Dear all,
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:
&control
calculation='relax',
restart_mode='from_scratch',
prefix='PPN-CO2',
pseudo_dir = ''
outdir=''
tprnfor = .true.
/
&system
ibrav= 1,
celled(1) = 120.0,
nat = 99,
ntyp = 4,
ecutwfc =50, ecutrho =500,
vdw_corr = grimme-d3,
/
&electrons
conv_thr = 1.0d-8
/
&ions
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
H 1.0 H.pbe-rrkjus.UPF
O 16.0 O.pbe-rrkjus.UPF
N 14.0067 N.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
H 113.8990785 -15.39184566 4.990010336
C 103.6087457 -13.6607655 7.758425331
C 100.4996082 -2.791566269 15.83035089
H 108.2106547 3.892021952 19.32772387
C 87.22710646 -0.822517358 19.0637291
N 81.33741994 9.284595346 26.51144201
H 86.33487597 16.87867949 30.87252121
C 67.69509919 8.116687545 27.11960545
O 60.35915198 15.70959919 32.95740402
C 63.91231632 -4.4348188 19.2021683
H 58.85285263 -11.44772753 25.90482722
C 77.25626748 -9.521485124 14.54332951
C 80.43619681 -20.18725804 6.461887946
H 72.70211436 -26.72445293 2.751164738
C 93.77057159 -22.19799892 3.092855262
H 96.4689941 -30.45844125 -3.29875257
C 55.01160706 -1.416209211 7.400638638
C 59.65505941 7.035391748 -2.591173754
H 69.26509144 11.89781924 -1.452144317
C 52.28849438 9.101607835 -14.13269829
H 56.03512431 15.5825958 -21.91430571
C 40.21175626 2.619288713 -15.63259906
C 31.27010035 3.13949672 -27.78759979
H 35.1831681 9.417844756 -35.78407974
C 17.92789593 7.756187974 -22.4987659
C 12.86740326 -0.315721609 -12.31115828
C 21.93895883 -11.84113175 -8.716171107
H 18.01498686 -18.09918924 -0.707973384
C 35.28772949 -5.543337325 -5.456821882
C 42.63302669 -7.609114397 6.024194344
H 38.87612172 -14.06405815 13.83034548
C 24.34676299 -19.33264277 -21.61930542
C 22.2487633 -32.80646178 -23.73645765
H 18.41026344 -39.06955719 -15.80831752
C 25.17177951 -38.22746829 -36.1636799
H 23.63409299 -48.77555561 -37.87193846
C 30.11432006 -30.22918643 -46.3212561
H 32.34822692 -34.54682446 -55.92000734
C 32.21066525 -16.67658091 -44.21425494
C 29.36149779 -11.28942045 -31.84859619
H 36.10792351 -10.43351394 -52.1215381
C 0.857855927 2.733821267 -6.310212559
H -3.123833929 -3.424220434 1.610881915
C -6.02778801 14.19314556 -10.27349379
C -0.867838073 22.26684843 -20.28763975
H -6.116842988 31.22244316 -23.23075254
C 11.06700068 18.99039805 -26.54528841
H 14.98993159 25.30757025 -34.37615987
C -18.65518235 17.88251004 -2.749069955
C -13.96982095 21.57957404 11.4521929
O -8.090017259 14.59615191 19.34770564
N -17.1980554 34.67596267 13.52231932
H -14.82831874 39.64208337 21.97199083
C -23.92709983 40.26217323 2.754453607
C -29.09418561 52.97340541 1.291204946
H -28.05557402 60.40579474 9.035134852
C -35.7461916 55.89840547 -10.54485225
H -39.88123129 65.76933054 -11.97474714
C -37.24737438 46.36869644 -20.4746696
H -42.56149676 48.86945952 -29.52624392
C -31.99252529 33.59708812 -18.91889655
C -25.20087538 30.66378025 -7.311644091
H -33.18661501 26.12576671 -26.61724105
C -29.12426598 6.957418346 -3.14664998
C -37.99830725 5.329128035 7.4404323
H -36.80788099 11.05900886 16.5183901
C -48.31758724 -3.739186072 6.281288677
C -58.56513939 -6.870734935 16.9146146
H -57.11353062 -1.220581882 26.11950978
C -71.99597952 -4.508618285 10.44514457
C -73.82200379 -11.74119809 -1.337690697
C -85.71363999 -10.79843411 -8.290310409
H -87.18426008 -16.4130564 -17.40592444
C -95.78257237 -2.585413356 -3.415475963
H -105.1425787 -1.852948051 -8.770337862
C -93.94771862 4.612357312 8.261996567
H -101.861308 10.95288756 11.99120532
C -81.99987811 3.686542355 15.26278701
H -80.55861858 9.271125057 24.40457562
C -61.97141639 -20.34617851 -5.021678753
H -63.42606003 -25.99275119 -14.23232632
C -50.07981261 -11.06488417 -5.451180122
C -41.20463747 -9.584275226 -15.89981845
H -42.39501388 -15.31585913 -24.98189693
C -30.73548471 -0.584523586 -14.69324518
H -23.73564173 0.605870748 -22.82576773
C -59.52505156 -29.08188789 7.071005071
C -58.88276323 -42.8546198 7.174894336
H -60.26312849 -48.5074867 -1.930181594
C -56.41138361 -49.40697519 19.1632183
H -55.85984572 -60.19175937 19.33052423
C -54.67707921 -42.21628209 30.87122975
H -52.80193531 -47.42120361 40.13977713
C -55.32152337 -28.35601902 30.77183577
C -57.70323216 -21.84085427 18.84989429
H -54.01532735 -22.72248522 39.88854783
C 19.6835097 12.52991224 18.55344661
O 19.77582415 3.647514108 25.73720991
O 19.80329629 21.41247841 11.32436868
K_POINTS {gamma}
#K_POINTS {gamma}
# 3 3 1 0 0 0
Thank you.
Best regards,
Tran
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