mirror of https://gitlab.com/QEF/q-e.git
34 lines
692 B
Plaintext
34 lines
692 B
Plaintext
&input
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title='Li-1s'
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prefix='Li-1s/ld1',
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zed=3,
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config='1s2 2s1 2p0 3d-2'
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iswitch=3,
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dft='PBE'
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nld=2,
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eminld=-4,
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emaxld=4,
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deld=0.01d0,
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rlderiv=2.45,
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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=1,
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file_pseudopw='Li.pbe-1s-paw_kj.UPF'
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!zval=1
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lpaw=.true.
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lnc2paw=.false.
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which_augfun ='PSQ' !'BESSEL'
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rmatch_augfun= 2.0000
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author='"Lorenzo Paulatto" <paulatto@sissa.it>'
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tm = .true.
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file_screen='Li-1s/ld1.scr'
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!nX n l occ nrg rmin rcut
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/
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4
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1S 1 0 2.00 0.00 1.00 1.80
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2S 1 0 1.00 0.00 1.50 2.10
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2S 1 0 0.00 0.05 1.50 2.10
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2P 2 1 0.00 0.00 1.65 1.65
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