From NWChem
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| 9:54:52 AM PDT - Wed, Sep 26th 2012 |
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I have a question regarding the partial density of state information obtained from NWChem. When I do a calculation with a material involving partially filled f shells (so 5f U), the density of states output includes s, p, and d densities for alpha and beta electrons (great), but the f state occupation is reported as being uniformly zero. (This is using the newer 14-electron U psp, not the older 6-electron one which did not have 5f electrons.) Physically, I expect that a great deal of the electronic DOS should be due to the 5f electrons, and this is borne out by other researchers. Am I doing something incorrect, or is this a latent shortcoming of the pseudopotential or routine? I have tried this on two different machines with 6.0 and 6.1, so I don't think it's a compilation problem (although I can't a priori rule that out).
My input is:
title "Gamma-uranium 2-atom bcc cell - electronic structure"
echo
permanent_dir .
scratch_dir .
start gamma
memory 1500 mb
geometry center noautosym noautoz print
system crystal
lat_a 3.506
lat_b 3.506
lat_c 3.506
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
U1 0 0 0
U2 0.5 0.5 0.5
end
nwpw
simulation_cell
ngrid 64 64 64
end
# Spin multiplicity: 2 * 5 (U) = 10
mult 10
monkhorst-pack 5 5 5
ewald_rcut 3.0
ewald_ncut 8
xc hse
cutoff 120.0
#mapping 2
end
set nwpw:minimizer 2 # Grassman LMBFGS minimizer
set nwpw:cif_filename gamma.opt # create a CIF file containing optimization history
set nwpw:lcao_skip .true.
set nwpw:kbpp_ray .true.
set nwpw:kbpp_filter .true.
set includestress .true.
set includelattice .true.
# Get the electronic characteristics of this geometry.
nwpw
dos
efield
mulliken
end
task pspw energy
task band energy
nwpw
virtual 16
brillouin_zone
zone_name bccpath
path bcc gamma h n gamma p h n
end
zone_structure_name bccpath
end
task band structure
nwpw
virtual 16
dos-grid 5 5 5
end
task band dos
Typical output is of the following types, which mostly seem to make sense.
gamma.alpha_band:
0.000000E+00 -0.771206E+00 -0.728674E+00 0.115314E+00 0.115562E+00 0.115594E+00 0.237159E+
00 0.237443E+00 0.237483E+00 0.652761E+00 0.673993E+00 0.674313E+00 0.817007E+00 0.817133
E+00 0.817151E+00 0.819150E+00 0.864800E+00 0.864854E+00 0.865273E+00 0.905204E+00 0.9052
25E+00 0.905514E+00 0.906242E+00 0.906313E+00 0.906887E+00 0.926702E+00 0.926756E+00 0.92
6771E+00 0.926784E+00 0.104918E+01 0.104931E+01 0.126065E+01 0.126068E+01 0.126119E+01 0.
136659E+01
0.483115E-01 -0.770907E+00 -0.728905E+00 0.115004E+00 0.115198E+00 0.117224E+00 0.233673E+
00 0.236920E+00 0.237128E+00 0.656933E+00 0.675980E+00 0.676297E+00 0.815910E+00 0.816007
E+00 0.817525E+00 0.819236E+00 0.863958E+00 0.865117E+00 0.865453E+00 0.894464E+00 0.9007
58E+00 0.901096E+00 0.910887E+00 0.911125E+00 0.912313E+00 0.926518E+00 0.926593E+00 0.92
6656E+00 0.935386E+00 0.104965E+01 0.104979E+01 0.123823E+01 0.125614E+01 0.125646E+01 0.
137268E+01
...
gamma.DOS_alpha_all:
-0.84830E+00 0.91855E-01
-0.84461E+00 0.97942E-01
-0.84091E+00 0.10471E+00
-0.83722E+00 0.11226E+00
-0.83352E+00 0.12074E+00
...
gamma.DOS_alpha_d:
-0.84830E+00 0.13291E-02
-0.84461E+00 0.13352E-02
-0.84091E+00 0.13414E-02
-0.83722E+00 0.13476E-02
...
gamma.DOS_alpha_f:
-0.84830E+00 0.00000E+00
-0.84461E+00 0.00000E+00
-0.84091E+00 0.00000E+00
-0.83722E+00 0.00000E+00
...
0.99184E+00 0.00000E+00
0.99554E+00 0.00000E+00
(Beta results are similar but opposite in sign, if appropriate.)
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Edited On 7:23:29 AM PDT - Tue, Oct 9th 2012 by Davis68
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Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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| 12:04:33 PM PDT - Tue, Oct 2nd 2012 |
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Which version of nwchem are you using? I recently fixed the mulliken analysis for f-orbitals. You might be using a version that doesn' have these fixes.
The best thing to do is to try to download the development version of nwchem. If you're having trouble please contact me directly (eric.bylaska@pnnl.gov) and I'll try to help you get the latest development installed on our computer.
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| 6:11:47 AM PDT - Wed, Oct 3rd 2012 |
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| That's with 6.1 at the most recent. I will try it with 6.1.1 or whatever's posted as the most recent version and let you know what difference that makes. Thanks.
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| 7:21:54 AM PDT - Tue, Oct 9th 2012 |
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| It looks like the Aug. 27, 2012 development source has the f electron density included. "task pspw energy" with the "dos mulliken efield" options outputs the .mulliken_dos_alpha_* files. "task band structure" and "task band dos" are still running, but I expect they'll be okay if it's fixed in PSPW. Thanks a lot.
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