mirror of https://gitlab.com/QEF/q-e.git
33 lines
618 B
Plaintext
33 lines
618 B
Plaintext
&input
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title='H'
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prefix='H/ld1',
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zed=1,
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config='1s1 2p0'
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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=1.05,
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/
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&inputp
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pseudotype=3,
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lloc=1,
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file_pseudopw='H.pbe-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'
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rmatch_augfun= 0.8000
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author='"Lorenzo Paulatto" <paulatto@sissa.it>'
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tm = .true.
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file_screen='H/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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3
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1S 1 0 1.00 0.00 0.90 1.00
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1S 1 0 0.00 0.05 0.90 1.00
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2P 2 1 0.00 0.00 0.75 0.75
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