mirror of https://gitlab.com/QEF/q-e.git
40 lines
803 B
Plaintext
40 lines
803 B
Plaintext
&input
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title='O',
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zed=8.0,
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lsd=1,
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rel=0,
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beta=0.5,
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iswitch=2,
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dft='PBE',
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prefix='tmp/ld1'
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nld=0
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/
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8
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1S 1 0 1.0 1
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2S 2 0 1.0 1
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2P 2 1 2.0 1
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3D 3 2 -1.0 1
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1S 1 0 1.0 2
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2S 2 0 1.0 2
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2P 2 1 2.0 2
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3D 3 2 -1.0 2
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&test
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file_pseudo='O.PBE.RRKJ3.UPF',
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nconf=3,
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/
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4
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2S 1 0 1.00 0.00 1.40 1.60 1
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2P 2 1 2.00 0.00 1.40 1.60 1
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2S 1 0 1.00 0.00 1.40 1.60 2
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2P 2 1 2.00 0.00 1.40 1.60 2
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4
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2S 1 0 0.00 0.00 1.40 1.60 1
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2P 2 1 3.00 0.00 1.40 1.60 1
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2S 1 0 0.00 0.00 1.40 1.60 2
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2P 2 1 3.00 0.00 1.40 1.60 2
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4
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2S 1 0 1.00 0.00 1.40 1.60 1
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2P 2 1 1.00 0.00 1.40 1.60 1
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2S 1 0 1.00 0.00 1.40 1.60 2
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2P 2 1 3.00 0.00 1.40 1.60 2
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