mirror of https://gitlab.com/QEF/q-e.git
23 lines
496 B
Plaintext
23 lines
496 B
Plaintext
&input
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title='Au',
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zed=79.0,
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rel=2,
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config='[Xe] 4f14. 5d10 6s1 6p0',
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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='Au.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 0.00 0.00 3.30 3.30 0.50
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6P 2 1 0.00 0.00 3.30 3.30 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 -0.30 1.80 2.40 1.50
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5D 3 2 6.00 0.00 1.80 2.40 2.50
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5D 3 2 0.00 -0.30 1.80 2.40 2.50
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6S 1 0 1.00 0.00 2.50 2.50 0.50
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