mirror of https://gitlab.com/QEF/q-e.git
39 lines
864 B
Plaintext
39 lines
864 B
Plaintext
&input
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title='Pd'
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prefix='Pd/ld1',
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zed=46,
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config='[Kr] 5s0 4d10 5p0 4f-2 6s-2 6p-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=2.65,
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/
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&inputp
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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=1.8
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lloc= 1,
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file_pseudopw='Pd.pbe-paw_kj.UPF'
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zval=10
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lpaw=.true.
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lnc2paw=.false.
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which_augfun ='BESSEL'
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rmatch_augfun= 2.3000
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author='"Lorenzo Paulatto" <paulatto@sissa.it>'
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tm = .true.
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file_screen='Pd/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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4D 3 2 10.00 0.00 2.00 2.45
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4D 3 2 0.00 0.45 2.00 2.45
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5S 1 0 0.00 0.00 2.00 2.45
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5S 1 0 0.00 0.15 2.00 2.45
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5P 2 1 0.00 0.00 2.00 2.55
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5P 2 1 0.00 1.00 2.00 2.55
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6P 2 1 -2.00 0.90 2.45 2.45
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