[Pw_forum] How to get unfilled orbitals from ld1.x?
hx35 at cornell.edu
Thu Apr 8 06:42:28 CEST 2010
Is it possible to let ld1.x calculate a few more unfilled orbitals and
output them without hacking the code? Below is an input for a Si all
title = 'all-electron calculation for Si atom'
zed = 14.0
iswitch = 1
dft = 'LDA'
prefix = 'Si-output-neutral'
config = '[Ne] 3s2 3p2'
latt = 1
rmax = 950
dx = 0.005
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