mirror of https://gitlab.com/QEF/q-e.git
25 lines
453 B
Plaintext
25 lines
453 B
Plaintext
&input
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title='As',
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zed=33.,
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rel=2,
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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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iswitch=3,
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config='[Ar] 3d10 4s2 4p3 4d-1'
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dft='LDA',
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/
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&inputp
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pseudotype=2,
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lloc=2,
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file_pseudopw='Asrel.RRKJ3',
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/
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5
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4S 1 0 2.00 0.00 2.20 2.20 0.50
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4P 2 1 2.00 0.00 2.20 2.20 0.50
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4P 2 1 1.00 0.00 2.20 2.20 1.50
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4D 3 2 0.00 0.05 2.30 2.30 1.50
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4D 3 2 0.00 0.05 2.30 2.30 2.50
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