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Example: eigenvalue-only self-consistent GW@PBE calculation: Ne with GTO type basis set露
Download GW_Ne_GTO.run
#! /bin/sh
# GW calculation for Water. By default. The highest 5 occupied and lowest 5
# unoccupied states are calculated.
# We use an all-electron basis set since core-correlation effects are important.
# A large basis set is recommended for relatively well converged QP energies.
# With the 5Z GTO type basis set, we expect the QP energies to be converged
# within 0.1 eV.
# Fot this example we will use the GGA PBE.
# This is NOT a recommended starting point for a G0W0 calculation.
# However, the eigenvalue-only self-consistency removes most of the
# starting point dependence of the functional.
# Thererfore, PBE is a reasonable choice.
# RECOMMENDED: VeryGood numerical quality,
# especially in self-consistent GW calculations.
# We calculate the auxiliary fit set from products of primary basis functions.
# When the primary basis contains functions with angular momenta of l=5, like
# the cc-pV5Z one, we need functions in the fit with angular momenta of l=10.
# Building the auxiliary basis from fit funtions ensures this.
$AMSBIN/ams |