mirror of https://gitlab.com/QEF/q-e.git
30 lines
659 B
Plaintext
30 lines
659 B
Plaintext
&input
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title='Pt',
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zed=78.0,
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rel=2,
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iswitch=3,
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rlderiv=2.50,
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eminld=-4.0,
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emaxld=4.0,
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deld=0.02,
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nld=5,
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config='[Xe] 4f14. 5d8 6s2 6p0',
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dft='LDA'
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/
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&inputp
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pseudotype=3,
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lloc=0,
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file_pseudopw='Ptrel.RRKJ3',
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nlcc=.true.,
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rcore=1.2,
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rcloc=2.5
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/
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7
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5D 3 2 4.00 0.00 2.10 2.40 1.50
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5D 3 2 0.00 -0.20 2.10 2.40 1.50
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5D 3 2 4.00 0.00 2.10 2.40 2.50
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5D 3 2 0.00 -0.20 2.10 2.40 2.50
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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 3.40 3.40 1.50
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6S 1 0 2.00 0.00 2.60 2.60 0.50
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