mirror of https://gitlab.com/QEF/q-e.git
24 lines
530 B
Plaintext
24 lines
530 B
Plaintext
&input
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title='O',
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zed=8.0,
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rel=2,
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config='[He] 2s2.0 2p4.0 3d-1.0'
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iswitch=3,
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dft='LDA',
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/
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&inputp
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lloc=2,
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pseudotype=3,
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file_pseudopw='O.rel-pz-rrkjus_h.UPF',
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author='ADC',
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/
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8
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2S 1 0 2.00 0.00 1.20 1.30 0.50
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2S 1 0 0.00 0.05 1.20 1.30 0.50
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2P 2 1 2.00 0.00 1.20 1.30 0.50
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2P 2 1 0.00 0.05 1.20 1.30 0.50
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2P 2 1 2.00 0.00 1.20 1.30 1.50
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2P 2 1 0.00 0.05 1.20 1.30 1.50
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3D 3 2 -2.00 0.15 1.30 1.30 1.50
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3D 3 2 -2.00 0.15 1.30 1.30 2.50
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