mirror of https://gitlab.com/QEF/q-e.git
31 lines
501 B
Plaintext
31 lines
501 B
Plaintext
&input
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title='Ga',
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zed=31.,
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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=3,
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iswitch=2,
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dft='LDA',
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/
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9
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1S 1 0 2.0 0.0
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2S 2 0 2.0 0.0
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2P 2 1 6.0 0.0
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3S 3 0 2.0 0.0
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3P 3 1 6.0 0.0
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3D 3 2 10.0 0.0
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4S 4 0 2.0 0.0
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4P 4 1 0.33 0.5
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4P 4 1 0.67 1.5
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&test
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nconf=1,
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file_pseudo='Garel.ld1',
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/
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3
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4S 1 0 2.00 0.00 2.20 2.20 0.00
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4P 2 1 0.33 0.00 2.40 2.40 0.50
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4P 2 1 0.67 0.00 2.40 2.40 1.50
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