quantum-espresso/atomic_doc/pseudo-LDA-0.5/si.lda.0.5.in

14 lines
231 B
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&input
title='Si',
zed=14.0,
config='[Ne] 3s2 3p2',
iswitch=4
/
&test
file_pseudo='Si.pz-vbc.UPF',
file_pseudopw='Si.LDA.0.5.UPF',
configts(1)='3s2 3p2',
configts(2)='3s2 3p1.75',
rcutv=1.0
/