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167 lines
4.4 KiB
TeX
167 lines
4.4 KiB
TeX
%
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% $Id$
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%
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\label{sec:sodft}
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The spin-orbit DFT module (SODFT) in the NWChem code allows for the variational treatment
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of the one-electron spin-orbit operator within the DFT framework. The implementation
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requires the definition of an effective core potential (ECP) and a matching spin-orbit
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potential (SO). The current implementation does NOT use symmetry.
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The actual SODFT calculation will be performed when the input module
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encounters the \verb+TASK+ directive (Section \ref{sec:task}).
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\begin{verbatim}
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TASK SODFT
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\end{verbatim}
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Input parameters are the same as for the DFT, see section \ref{sec:dft} for specifications.
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Some of the DFT options are not available in the SODFT. These are \verb+max_ovl+ and
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\verb+sic+.
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Besides using the standard ECP and basis sets, see Section \ref{sec:ecp} for details, one
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also has to specify a spin-orbit (SO) potential. The input specification for the SO potential
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can be found in section \ref{sec:spinorb_ecp}. At this time we have not included any spin-orbit
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potentials in the basis set library.
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Note: One should use a combination of ECP and SO potentials that were designed for the same
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size core, i.e. don't use a small core ECP potential with a large core SO potential (it will
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produce erroneous results).
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Also, note that charge fitting basis sets will not work with
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spin-orbit calculations.
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The following is an example of a calculation of $\mathrm{UO_2}$:
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\begin{verbatim}
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start uo2_sodft
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echo
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Memory 32 mw
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charge 2
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geometry noautoz noautosym units angstrom
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U 0.00000 0.00000 0.00000
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O 0.00000 0.00000 1.68000
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O 0.00000 0.00000 -1.68000
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end
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basis "ao basis" cartesian print
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U S
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12.12525300 0.02192100
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7.16154500 -0.22516000
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4.77483600 0.56029900
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2.01169300 -1.07120900
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U S
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0.58685200 1.00000000
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U S
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0.27911500 1.00000000
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U S
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0.06337200 1.00000000
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U S
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0.02561100 1.00000000
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U P
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17.25477000 0.00139800
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7.73535600 -0.03334600
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5.15587800 0.11057800
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2.24167000 -0.31726800
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U P
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0.58185800 1.00000000
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U P
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0.26790800 1.00000000
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U P
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0.08344200 1.00000000
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U P
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0.03213000 1.00000000
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U D
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4.84107000 0.00573100
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2.16016200 -0.05723600
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0.57563000 0.23882800
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U D
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0.27813600 1.00000000
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U D
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0.12487900 1.00000000
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U D
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0.05154800 1.00000000
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U F
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2.43644100 0.35501100
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1.14468200 0.40084600
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0.52969300 0.30467900
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U F
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0.24059600 1.00000000
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U F
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0.10186700 1.00000000
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O S
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47.10551800 -0.01440800
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5.91134600 0.12956800
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0.97648300 -0.56311800
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O S
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0.29607000 1.00000000
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O P
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16.69221900 0.04485600
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3.90070200 0.22261300
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1.07825300 0.50018800
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O P
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0.28418900 1.00000000
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O P
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0.07020000 1.00000000
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END
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ECP
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U nelec 78
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U s
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2 4.06365300 112.92010300
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2 1.88399500 15.64750000
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2 0.88656700 -3.68997100
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U p
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2 3.98618100 118.75801600
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2 2.00016000 15.07722800
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2 0.96084100 0.55672000
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U d
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2 4.14797200 60.85589200
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2 2.23456300 29.28004700
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2 0.91369500 4.99802900
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U f
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2 3.99893800 49.92403500
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2 1.99884000 -24.67404200
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2 0.99564100 1.38948000
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O nelec 2
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O s
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2 10.44567000 50.77106900
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O p
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2 18.04517400 -4.90355100
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O d
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2 8.16479800 -3.31212400
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END
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SO
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U p
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2 3.986181 1.816350
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2 2.000160 11.543940
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2 0.960841 0.794644
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U d
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2 4.147972 0.353683
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2 2.234563 3.499282
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2 0.913695 0.514635
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U f
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2 3.998938 4.744214
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2 1.998840 -5.211731
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2 0.995641 1.867860
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END
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dft
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mult 1
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xc hfexch
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odft
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grid fine
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convergence energy 1.000000E-06
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convergence density 1.000000E-05
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convergence gradient 1E-05
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iterations 100
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mulliken
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end
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task sodft
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\end{verbatim}
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