mirror of https://gitlab.com/QEF/q-e.git
30 lines
525 B
Plaintext
30 lines
525 B
Plaintext
&input
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title='Cu',
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zed=29.0,
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dx=0.006,
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rel=0,
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beta=0.1,
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iswitch=2,
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dft='LDA',
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prefix='./results//cu_LDA'
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/
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8
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1S 1 0 2.0 1
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2S 2 0 2.0 1
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2P 2 1 6.0 1
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3S 3 0 2.0 1
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3P 3 1 6.0 1
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3D 3 2 10.0 1
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4S 4 0 1.0 1
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4P 4 1 -1.0 1
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&test
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file_pseudo='./results//CuLDA.RRKJ3.PAW',
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nconf=2,
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/
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2
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3D 3 2 10.00 0.00 1.80 2.50 1
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4S 1 0 1.00 0.00 2.80 2.80 1
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2
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3D 3 2 9.70 0.00 1.80 2.50 1
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4S 1 0 1.00 0.00 2.80 2.80 1
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