mirror of https://gitlab.com/QEF/q-e.git
21 lines
402 B
Plaintext
21 lines
402 B
Plaintext
&input
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title='Al',
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zed=13.0,
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rel=2,
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config='[Ne] 3s2 3p1 3d-1'
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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='Al.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 2.40 2.40 0.5
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3P 2 1 1.00 0.00 2.70 2.70 0.5
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3P 2 1 0.00 0.00 2.70 2.70 1.5
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3D 3 2 -2.00 0.25 2.30 2.30 1.5
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3D 3 2 -2.00 0.25 2.30 2.30 2.5
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