mirror of https://gitlab.com/QEF/q-e.git
25 lines
513 B
Plaintext
25 lines
513 B
Plaintext
&input
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title='Ru',
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zed=44.,
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rel=2,
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config='[Kr] 4d6.0 5s2.0 5p0.0',
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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=0,
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pseudotype=3,
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file_pseudopw='Ru.rel-pz-rrkjus.UPF',
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nlcc=.true.,
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rcore=0.9,
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author='ADC',
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/
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7
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5P 2 1 0.00 0.70 2.40 2.40 0.5
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5P 2 1 0.00 0.70 2.40 2.40 1.5
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4D 3 2 4.00 0.00 1.90 2.20 1.5
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4D 3 2 0.00 -0.30 1.90 2.20 1.5
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4D 3 2 2.00 0.00 1.90 2.20 2.5
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4D 3 2 0.00 -0.30 1.90 2.20 2.5
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5S 1 0 2.00 0.00 2.30 2.30 0.5
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