mirror of https://gitlab.com/QEF/q-e.git
24 lines
496 B
Plaintext
24 lines
496 B
Plaintext
&input
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title='Cd'
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zed=48.
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rel=2,
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config='[Kr] 4d9.5 5s2.0 5p0.5'
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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=0,
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pseudotype=3,
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file_pseudopw='Cd.rel-pbe-rrkjus.UPF',
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nlcc=.true.
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author='ADC',
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/
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7
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5P 2 1 0.50 0.00 2.80 2.80 0.5
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5P 2 1 0.00 0.00 2.80 2.80 1.5
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4D 3 2 4.00 0.00 1.60 2.10 1.5
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4D 3 2 0.00 -0.50 1.60 2.10 1.5
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4D 3 2 5.50 0.00 1.60 2.10 2.5
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4D 3 2 0.00 -0.50 1.60 2.10 2.5
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5S 1 0 2.00 0.00 2.10 2.10 0.5
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