mirror of https://gitlab.com/QEF/q-e.git
22 lines
427 B
Plaintext
22 lines
427 B
Plaintext
&input
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atom='Au',
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config='[Xe] 4f14 5d10 6s1 6p0',
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iswitch=3,
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dft='PBE'
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rlderiv=3.0, nld=3, eminld=-3.0, emaxld=+2.0
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/
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&inputp
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lloc=0,
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pseudotype=1,
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file_pseudopw='Au.pbe-rrkj.UPF',
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author='PG'
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/
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3
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6P 2 1 0.00 0.00 3.30 3.30
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5D 3 2 10.00 0.00 1.80 1.80
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6S 1 0 1.00 0.00 2.50 2.50
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! &test
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! ecutmin=20.0, ecutmax=80.0, decut=10.0
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! configts(1)='5d10 6s1 6p0'
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! /
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