<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Hi,</div><div><br></div><div>I am trying out a DOS calculation for a molecule of water, however, my results are very inaccurate compared to literature (<a href="http://www1.lsbu.ac.uk/water/water_methods.html">http://www1.lsbu.ac.uk/water/water_methods.html</a>). I was wondering if you could give me some advice on improving my results. I am expecting states at -14, -15, -19, and -37 eV. Instead, I am getting states at -7, -9,
-13,
and -25 eV.</div><div><br></div>I am first carrying out an SCF calculation of a water molecule (pw.x) and then obtaining the density of states (dos.x). The structure of water is already relaxed. <br></div><div dir="ltr"><br></div><div dir="ltr"></div><div dir="ltr">The relevant files are contained below.<br><div><br></div><div></div><div>- - - - - -<a href="http://water.pw.in">water.pw.in</a></div><div>&control<br> calculation='scf',<br> wf_collect = .true. ,<br> outdir = 'water' ,<br> restart_mode = 'from_scratch' ,<br> pseudo_dir = 'pseudo' ,<br> disk_io = 'low' ,<br> verbosity = 'low' ,<br> max_seconds = 68000 ,<br> /<br> &system<br> ibrav = 4,<br> celldm(1)=19.174,<br> celldm(3)=1,<br> nat = 3 ,<br> ntyp = 2 ,<br> ecutwfc = 70.0, <br> ecutrho = 560.0,<br> smearing='gaussian',<br> occupations='fixed',<br> /<br> &electrons<br> diagonalization='david',<br> mixing_mode = 'local-TF',<br> /<br> &ions<br> /<br>ATOMIC_SPECIES<br>O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF<br>H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF<br>ATOMIC_POSITIONS crystal<br>H 0.003478196 0.090739324 0.224999603<br>H 0.090739324 0.003478196 0.224999603<br>O 0.105782480 0.105782480 0.225000794<br>K_POINTS gamma<br>- - - - - -</div><div><br></div><div>- - - - - - <a href="http://get.dos.in">get.dos.in</a></div><div> &dos<br> outdir = 'water' ,<br> DeltaE = .1<br> /<br>- - - - - -</div><div><br></div><div>- - - - - - pwscf.dos</div><div># E (eV) dos(E) Int dos(E) EFermi = 0.000 eV<br> -25.473 0.1393E-02 0.1393E-03<br> -25.373 0.2067E+00 0.2081E-01<br> -25.273 0.4151E+01 0.4359E+00<br> -25.173 0.1128E+02 0.1564E+01<br> -25.073 0.4151E+01 0.1979E+01<br> -24.973 0.2067E+00 0.2000E+01<br> -24.873 0.1393E-02 0.2000E+01<br> -24.773 0.1270E-05 0.2000E+01<br> -24.673 0.1567E-09 0.2000E+01<br> -24.573 0.2617E-14 0.2000E+01<br> -24.473 0.5916E-20 0.2000E+01<br> -24.373 0.1810E-26 0.2000E+01<br> -24.273 0.7492E-34 0.2000E+01<br> -24.173 0.4198E-42 0.2000E+01<br> -24.073 0.3183E-51 0.2000E+01<br> -23.973 0.3266E-61 0.2000E+01<br> -23.873 0.4536E-72 0.2000E+01<br> -23.773 0.8994E-84 0.2000E+01<br> -23.673 0.6246E-85 0.2000E+01<br> -23.573 0.6246E-85 0.2000E+01<br> -23.473 0.6246E-85 0.2000E+01<br> -23.373 0.6246E-85 0.2000E+01<br> -23.273 0.6246E-85 0.2000E+01<br> -23.173 0.6246E-85 0.2000E+01<br> -23.073 0.6246E-85 0.2000E+01<br> -22.973 0.6246E-85 0.2000E+01<br> -22.873 0.6246E-85 0.2000E+01<br> -22.773 0.6246E-85 0.2000E+01<br> -22.673 0.6246E-85 0.2000E+01<br> -22.573 0.6246E-85 0.2000E+01<br> -22.473 0.6246E-85 0.2000E+01<br> -22.373 0.6246E-85 0.2000E+01<br> -22.273 0.6246E-85 0.2000E+01<br> -22.173 0.6246E-85 0.2000E+01<br> -22.073 0.6246E-85 0.2000E+01<br> -21.973 0.6246E-85 0.2000E+01<br> -21.873 0.6246E-85 0.2000E+01<br> -21.773 0.6246E-85 0.2000E+01<br> -21.673 0.6246E-85 0.2000E+01<br> -21.573 0.6246E-85 0.2000E+01<br> -21.473 0.6246E-85 0.2000E+01<br> -21.373 0.6246E-85 0.2000E+01<br> -21.273 0.6246E-85 0.2000E+01<br> -21.173 0.6246E-85 0.2000E+01<br> -21.073 0.6246E-85 0.2000E+01<br> -20.973 0.6246E-85 0.2000E+01<br> -20.873 0.6246E-85 0.2000E+01<br> -20.773 0.6246E-85 0.2000E+01<br> -20.673 0.6246E-85 0.2000E+01<br> -20.573 0.6246E-85 0.2000E+01<br> -20.473 0.6246E-85 0.2000E+01<br> -20.373 0.6246E-85 0.2000E+01<br> -20.273 0.6246E-85 0.2000E+01<br> -20.173 0.6246E-85 0.2000E+01<br> -20.073 0.6246E-85 0.2000E+01<br> -19.973 0.6246E-85 0.2000E+01<br> -19.873 0.6246E-85 0.2000E+01<br> -19.773 0.6246E-85 0.2000E+01<br> -19.673 0.6246E-85 0.2000E+01<br> -19.573 0.6246E-85 0.2000E+01<br> -19.473 0.6246E-85 0.2000E+01<br> -19.373 0.6246E-85 0.2000E+01<br> -19.273 0.6246E-85 0.2000E+01<br> -19.173 0.6246E-85 0.2000E+01<br> -19.073 0.6246E-85 0.2000E+01<br> -18.973 0.6246E-85 0.2000E+01<br> -18.873 0.6246E-85 0.2000E+01<br> -18.773 0.6246E-85 0.2000E+01<br> -18.673 0.6246E-85 0.2000E+01<br> -18.573 0.6246E-85 0.2000E+01<br> -18.473 0.6246E-85 0.2000E+01<br> -18.373 0.6246E-85 0.2000E+01<br> -18.273 0.6246E-85 0.2000E+01<br> -18.173 0.6246E-85 0.2000E+01<br> -18.073 0.6246E-85 0.2000E+01<br> -17.973 0.6246E-85 0.2000E+01<br> -17.873 0.6246E-85 0.2000E+01<br> -17.773 0.6246E-85 0.2000E+01<br> -17.673 0.6246E-85 0.2000E+01<br> -17.573 0.6246E-85 0.2000E+01<br> -17.473 0.6246E-85 0.2000E+01<br> -17.373 0.6246E-85 0.2000E+01<br> -17.273 0.6246E-85 0.2000E+01<br> -17.173 0.6246E-85 0.2000E+01<br> -17.073 0.6246E-85 0.2000E+01<br> -16.973 0.6246E-85 0.2000E+01<br> -16.873 0.6246E-85 0.2000E+01<br> -16.773 0.6246E-85 0.2000E+01<br> -16.673 0.6246E-85 0.2000E+01<br> -16.573 0.6246E-85 0.2000E+01<br> -16.473 0.6246E-85 0.2000E+01<br> -16.373 0.6246E-85 0.2000E+01<br> -16.273 0.6246E-85 0.2000E+01<br> -16.173 0.6246E-85 0.2000E+01<br> -16.073 0.6246E-85 0.2000E+01<br> -15.973 0.6246E-85 0.2000E+01<br> -15.873 0.6246E-85 0.2000E+01<br> -15.773 0.6246E-85 0.2000E+01<br> -15.673 0.6246E-85 0.2000E+01<br> -15.573 0.6246E-85 0.2000E+01<br> -15.473 0.6246E-85 0.2000E+01<br> -15.373 0.6246E-85 0.2000E+01<br> -15.273 0.6246E-85 0.2000E+01<br> -15.173 0.6246E-85 0.2000E+01<br> -15.073 0.6246E-85 0.2000E+01<br> -14.973 0.6246E-85 0.2000E+01<br> -14.873 0.6246E-85 0.2000E+01<br> -14.773 0.6246E-85 0.2000E+01<br> -14.673 0.6246E-85 0.2000E+01<br> -14.573 0.6246E-85 0.2000E+01<br> -14.473 0.6246E-85 0.2000E+01<br> -14.373 0.6326E-85 0.2000E+01<br> -14.273 0.1156E-73 0.2000E+01<br> -14.173 0.1102E-62 0.2000E+01<br> -14.073 0.1422E-52 0.2000E+01<br> -13.973 0.2484E-43 0.2000E+01<br> -13.873 0.5870E-35 0.2000E+01<br> -13.773 0.1878E-27 0.2000E+01<br> -13.673 0.8127E-21 0.2000E+01<br> -13.573 0.4761E-15 0.2000E+01<br> -13.473 0.3775E-10 0.2000E+01<br> -13.373 0.4050E-06 0.2000E+01<br> -13.273 0.5881E-03 0.2000E+01<br> -13.173 0.1156E+00 0.2012E+01<br> -13.073 0.3074E+01 0.2319E+01<br> -12.973 0.1106E+02 0.3426E+01<br> -12.873 0.5389E+01 0.3964E+01<br> -12.773 0.3553E+00 0.4000E+01<br> -12.673 0.3170E-02 0.4000E+01<br> -12.573 0.3827E-05 0.4000E+01<br> -12.473 0.6255E-09 0.4000E+01<br> -12.373 0.1383E-13 0.4000E+01<br> -12.273 0.4140E-19 0.4000E+01<br> -12.173 0.1677E-25 0.4000E+01<br> -12.073 0.9192E-33 0.4000E+01<br> -11.973 0.6820E-41 0.4000E+01<br> -11.873 0.6847E-50 0.4000E+01<br> -11.773 0.9304E-60 0.4000E+01<br> -11.673 0.1711E-70 0.4000E+01<br> -11.573 0.4263E-82 0.4000E+01<br> -11.473 0.6246E-85 0.4000E+01<br> -11.373 0.6246E-85 0.4000E+01<br> -11.273 0.6246E-85 0.4000E+01<br> -11.173 0.6246E-85 0.4000E+01<br> -11.073 0.6246E-85 0.4000E+01<br> -10.973 0.6246E-85 0.4000E+01<br> -10.873 0.6246E-85 0.4000E+01<br> -10.773 0.6246E-85 0.4000E+01<br> -10.673 0.6246E-85 0.4000E+01<br> -10.573 0.8307E-84 0.4000E+01<br> -10.473 0.4196E-72 0.4000E+01<br> -10.373 0.3039E-61 0.4000E+01<br> -10.273 0.2979E-51 0.4000E+01<br> -10.173 0.3953E-42 0.4000E+01<br> -10.073 0.7098E-34 0.4000E+01<br> -9.973 0.1725E-26 0.4000E+01<br> -9.873 0.5672E-20 0.4000E+01<br> -9.773 0.2525E-14 0.4000E+01<br> -9.673 0.1521E-09 0.4000E+01<br> -9.573 0.1240E-05 0.4000E+01<br> -9.473 0.1368E-02 0.4000E+01<br> -9.373 0.2042E+00 0.4021E+01<br> -9.273 0.4126E+01 0.4434E+01<br> -9.173 0.1128E+02 0.5562E+01<br> -9.073 0.4176E+01 0.5979E+01<br> -8.973 0.2092E+00 0.6000E+01<br> -8.873 0.1418E-02 0.6001E+01<br> -8.773 0.1301E-05 0.6001E+01<br> -8.673 0.1615E-09 0.6001E+01<br> -8.573 0.2713E-14 0.6001E+01<br> -8.473 0.6170E-20 0.6001E+01<br> -8.373 0.1899E-26 0.6001E+01<br> -8.273 0.7908E-34 0.6001E+01<br> -8.173 0.4457E-42 0.6001E+01<br> -8.073 0.1524E-39 0.6001E+01<br> -7.973 0.1495E-31 0.6001E+01<br> -7.873 0.1985E-24 0.6001E+01<br> -7.773 0.3567E-18 0.6001E+01<br> -7.673 0.8674E-13 0.6001E+01<br> -7.573 0.2855E-08 0.6001E+01<br> -7.473 0.1272E-04 0.6001E+01<br> -7.373 0.7666E-02 0.6001E+01<br> -7.273 0.6254E+00 0.6064E+01<br> -7.173 0.6905E+01 0.6754E+01<br> -7.073 0.1032E+02 0.7786E+01<br> -6.973 0.2086E+01 0.7995E+01<br> -6.873 0.5710E-01 0.8000E+01<br>- - - - - -</div><div><br></div><div>Best Regards,</div><div><br></div><div>Dan Gil</div><div>PhD Candidate <br></div><div>Department of Chemical and Biomolecular Engineering <br></div><div>Case Western Reserve University<br></div></div></div></div></div></div>