NMAXFOCKAE: Difference between revisions
(Created page with "{{TAGDEF|NMAXFOCKAE|0{{!}}1{{!}}2}} {{DEF|NMAXFOCKAE|0|density functional theory|1|post DFT methods}} {{TAGDEF|LMAXFOCKAE|[integer]|-1}} {{DEF|ICHARG|2|if {{TAG|ISTART}}{{=}}...") |
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{{TAGDEF|NMAXFOCKAE| | {{TAGDEF|NMAXFOCKAE|1{{!}}2|1} | ||
{{TAGDEF|LMAXFOCKAE|[integer]|-1}} | {{TAGDEF|LMAXFOCKAE|[integer]|-1}} | ||
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Description: {{TAG|LMAXFOCKAE}} and {{TAG|LMAXFOCKAE}} | Description: {{TAG|LMAXFOCKAE}} and {{TAG|LMAXFOCKAE}} determines whether | ||
charge-densities and overlap densities are accurately reconstructed on the plane wave grid. | |||
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In the PAW method the difference between the charge density of the all-electron partial waves and | In the PAW method the difference between the charge density of the all-electron partial waves and | ||
Revision as of 13:26, 14 March 2017
NMAXFOCKAE = 1|2
Default: NMAXFOCKAE = LMAXFOCKAE = 2 suffices. For d elements, {TAG|LMAXFOCKAE}} = 4 suffices
(a d electron can create a density with l-quantum number of 4), whereas for f elements, users
should test whether {TAG|LMAXFOCKAE}} = 4 is required.