mirror of https://gitlab.com/QEF/q-e.git
23 lines
499 B
Plaintext
23 lines
499 B
Plaintext
&input
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title='Hg',
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zed=80.0,
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rel=2,
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config='[Xe] 4f14. 5d9.5 6s2 6p0.5',
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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='Hg.rel-pz-rrkjus.UPF',
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author='ADC',
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/
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7
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6P 2 1 0.50 0.00 3.20 3.20 0.50
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6P 2 1 0.00 0.00 3.20 3.20 1.50
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5D 3 2 4.00 0.00 1.80 2.40 1.50
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5D 3 2 0.00 -0.50 1.80 2.40 1.50
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5D 3 2 5.50 0.00 1.80 2.40 2.50
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5D 3 2 0.00 -0.50 1.80 2.40 2.50
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6S 1 0 2.00 0.00 2.30 2.30 0.50
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