[QE-users] DOS Calculation for a Molecule of Water
Dan Gil
dan.gil9973 at gmail.com
Thu Dec 6 21:46:02 CET 2018
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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