mirror of https://gitlab.com/QEF/q-e.git
21 lines
416 B
Plaintext
21 lines
416 B
Plaintext
&input
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title='Br'
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zed=35.
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rel=2,
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config='[Ar] 3d10.0 4s2.0 4p5.0 4d-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='Br.rel-pbe-rrkj.UPF',
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author='ADC',
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/
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5
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4S 1 0 2.00 0.00 2.00 2.00 0.50
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4P 2 1 2.00 0.00 1.80 1.80 0.50
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4P 2 1 3.00 0.00 1.80 1.80 1.50
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4D 3 2 -2.00 0.20 1.80 1.80 1.50
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4D 3 2 -2.00 0.20 1.80 1.80 2.50
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