mirror of https://gitlab.com/QEF/q-e.git
24 lines
522 B
Plaintext
24 lines
522 B
Plaintext
&input
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title='B',
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zed=5.0,
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rel=2,
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iswitch=3,
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config='[He] 2s2.0 2p1.0 3d-2.0',
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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=3,
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file_pseudopw='B.rel-pbe-rrkjus.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 1.70 1.90 0.5
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2S 1 0 0.00 0.05 1.70 1.90 0.5
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2P 2 1 1.00 0.00 1.60 1.80 0.5
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2P 2 1 0.00 0.05 1.60 1.80 0.5
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2P 2 1 0.00 0.00 1.60 1.80 1.5
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2P 2 1 0.00 0.05 1.60 1.80 1.5
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3D 3 2 -2.00 0.15 1.60 1.60 1.5
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3D 3 2 -2.00 0.15 1.60 1.60 2.5
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