mirror of https://gitlab.com/QEF/q-e.git
21 lines
411 B
Plaintext
21 lines
411 B
Plaintext
&input
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title='P',
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zed=15.0,
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rel=2,
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config='[Ne] 3s2.0 3p3.0 3d-2.0'
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iswitch=3,
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dft='PBE',
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/
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&inputp
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lloc=2,
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pseudotype=2,
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file_pseudopw='P.rel-pbe-rrkj.UPF',
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author='ADC',
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/
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5
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3S 1 0 2.00 0.00 2.10 2.10 0.50
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3P 2 1 2.00 0.00 2.30 2.30 0.50
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3P 2 1 1.00 0.00 2.30 2.30 1.50
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3D 3 2 -2.00 0.25 2.10 2.10 1.50
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3D 3 2 -2.00 0.25 2.10 2.10 2.50
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