ENCUTGWSOFT: Difference between revisions
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\qquad \mbox{for} \quad \frac{\hbar^2 |\bf G|^2 }{2 m_e} > {{TAG|ENCUTGWSOFT}}</math> | \qquad \mbox{for} \quad \frac{\hbar^2 |\bf G|^2 }{2 m_e} > {{TAG|ENCUTGWSOFT}}</math> | ||
<math>v_{\bf G} = \frac{4 \pi e^2} {| \bf G|^2}</math> | <math>v_{\bf G} = \frac{4 \pi e^2} {{{|}} \bf G{{|}}^2}</math> | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|PRECFOCK}}, | {{TAG|PRECFOCK}}, | ||
Revision as of 17:35, 15 January 2017
ENCUTGWSOFT = [real] (energy cutoff for response function)
| Default: ENCUTGWSOFT | = ENCUTGW | for ALGO=ACFDT |
| = ENCUTGW | else |
The flag allows to truncate the Coulomb kernel slowly between the energy specified by ENCUTGWSOFT and ENCUTGW. This usually leads to much smoother energy-volume curves in AC-FDT and MP2 calculations. The modified Coulomb kernel is in this case:
Related Tags and Sections
PRECFOCK, ENCUT, ENCUTGW, GW calculations