paw potentials
DESCRIPTION
PawTRANSCRIPT
Claudia Draxl
I
α I
β
I
J. C. Slater, Phys. Rev. 51, 834 (1937) Adv. Quant. Chem. 1, 35 (1964)
α
basis continuous at sphere boundary RMT
solutions of the radial Schrödinger equation
basis continuous in value and slope at RMT
O. K. Andersen, Phys. Rev. B 12, 3060 (1975) D. D. Kölling and G. O. Arbman, J. Phys. F 5, 2041 (1975)
energy parameter
I
α
basis continuous up to 2nd derivative
D. J. Singh and H. Krakauer, Phys. Rev. B 43, 1441 (1991)
different energy parameters
α
Ce
D. J. Singh, Phys. Rev. B 43, 6388 (1991)
&
α
Mo
D. J. Singh, PRB 43, 6388 (1991)
E. Sjöstedt, L. Nordström, and D. J. Singh, Solid State Commun. 114, 15 (2000)
α
& fixed
G. Madsen et al., PRB 64, 195134 (2001)
Ce
E. Sjöstedt, L. Nordström, and D. J. Singh, Solid State Commun. 114, 15 (2000)
I α
I α
confined in the sphere
delocalized
localized, but not confined
RMT, radial mesh core / semicore / valence matching order
… <sp chemicalSymbol="Li" name="lithium" z="-3.00000" mass="12652.66897"> <muffinTin rmin="0.115470E-05" radius="1.7000" rinf="46.2264" radialmeshPoints="300"/>
<atomicState n="1" l="0" kappa="1" occ="2.00000" core="false"/> <atomicState n="2" l="0" kappa="1" occ="1.00000" core="false"/> …
… <basis order="2">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/> <wf matchingOrder="1" trialEnergy="0.1500" searchE="false"/> <exception l="0">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/> <wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/> </exception>
<exception l="1"> <wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/>
<wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/> </exception>
…
… <lorb l="0"> <wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/> <wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/> <wf matchingOrder="0" trialEnergy="-1.8034"searchE="true"/> </lorb>
</basis> </sp>
…
… <basis order="1">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/> <exception l="0">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/> </exception> <exception l="1">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/> </exception>
</basis>
…
… <lorb l="0"> <wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/> <wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/> </lorb> <lorb l="1"> <wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/> <wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/> </lorb> <lorb l="0"> <wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/> <wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/> <wf matchingOrder="0" trialEnergy="-1.8034" searchE="true"/> </lorb> </sp>
…