mirror of https://gitlab.com/QEF/q-e.git
37 lines
824 B
Plaintext
37 lines
824 B
Plaintext
&input
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title='Na-2s2p'
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prefix='Na-2s2p/ld1',
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zed=11,
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config='1s2 2s2 2p6 3s1 3p0 3d-2'
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iswitch=3,
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dft='PBE'
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nld=3,
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eminld=-4,
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emaxld=4,
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deld=0.01d0,
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rlderiv=2.35
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rel=1
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/
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&inputp
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pseudotype=3,
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nlcc=.false.
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lloc=2
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file_pseudopw='Na.pbe-2s2p-paw_kj.UPF'
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lpaw=.true.
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lnc2paw=.false.
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which_augfun ='PSQ'
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rmatch_augfun= 2.00000
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author='"Lorenzo Paulatto" <paulatto@sissa.it>'
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tm=.true.
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file_screen='Na-2s2p/ld1.scr'
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!nX n l occ nrg rmin rcut
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/
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7
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2S 1 0 2.00 0.00 2.00 2.30
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3S 1 0 1.00 0.00 2.00 2.30
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3S 1 0 0.00 0.10 2.00 2.30
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2P 2 1 6.00 0.00 2.00 2.30
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3P 2 1 0.00 0.00 2.00 2.30
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3P 2 1 0.00 0.30 2.00 2.30
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3D 3 2 0.00 -0.10 1.65 1.65
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