SOLVED PDOS f electron state density zero.

From NWChem

Viewed 2682 times, With a total of 3 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 15
Posts 30
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.)
Edited On 7:23:29 AM PDT - Tue, Oct 9th 2012 by Davis68

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Gets Around
Threads 0
Posts 46
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.

Clicked A Few Times
Threads 15
Posts 30
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.

Clicked A Few Times
Threads 15
Posts 30
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.


Forum >> NWChem's corner >> Running NWChem



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC