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