mirror of https://gitlab.com/QEF/q-e.git
25 lines
520 B
Plaintext
25 lines
520 B
Plaintext
&input
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title='Ir',
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zed=77.,
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rel=2,
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config='[Xe] 4f14.0 5d7.0 6s2.0 6p0.0',
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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='Ir.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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6P 2 1 0.00 -0.10 3.70 3.70 0.5
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6P 2 1 0.00 -0.10 3.70 3.70 1.5
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5D 3 2 4.00 0.00 1.90 2.30 1.5
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5D 3 2 0.00 -0.20 1.90 2.30 1.5
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5D 3 2 3.00 0.00 1.90 2.30 2.5
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5D 3 2 0.00 -0.20 1.90 2.30 2.5
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6S 1 0 2.00 0.00 2.70 2.70 0.5
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