mirror of https://gitlab.com/QEF/q-e.git
36 lines
622 B
Plaintext
36 lines
622 B
Plaintext
&input
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title='O',
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zed=8.0,
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rel=0,
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beta=0.5,
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iswitch=3,
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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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4
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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 4.0 1
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3D 3 2 -1.0 1
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&inputp
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pseudotype=3,
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nlcc=.true., rcore=0.50
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lloc=2,
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file_pseudopw='O.PBE.RRKJ3.UPF',
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zval=6.d0,
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lpaw=.true.
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/
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5
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2S 2 0 2.00 0.00 1.40 1.70
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2S 2 0 0.00 0.05 1.40 1.70
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2P 2 1 4.00 0.00 1.40 1.70
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2P 2 1 0.00 0.05 1.40 1.70
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3D 3 2 -2.00 0.15 1.40 1.40
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&test
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nconf=1,
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/
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2
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2S 1 0 2.00 0.00 1.40 1.70 1
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2P 2 1 4.00 0.00 1.40 1.70 1
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