mirror of https://gitlab.com/QEF/q-e.git
35 lines
689 B
Plaintext
35 lines
689 B
Plaintext
&input
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title='O',
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prefix='O/ld1'
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zed=8,
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config='[He] 2s2 2p4 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=1.65
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/
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&inputp
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lloc=2,
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pseudotype=3,
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nlcc=.true.
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new_core_ps=.true.
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rcore=1.1
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file_pseudopw='O.pbe-paw_kj.UPF'
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author='"Lorenzo Paulatto" <paulatto@sissa.it>'
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lpaw = .true.
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which_augfun='BESSEL'
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rmatch_augfun=1.30
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file_screen='O/ld1.scr'
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tm=.true.
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!nX n l occ nrg rmin rcut
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/
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5
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2S 1 0 2.00 0.00 1.00 1.35
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2S 1 0 0.00 0.05 1.00 1.35
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2P 2 1 4.00 0.00 1.00 1.55
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2P 2 1 0.00 0.05 1.00 1.55
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3D 3 2 -2.00 0.15 1.30 1.30
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