mirror of https://gitlab.com/QEF/q-e.git
39 lines
799 B
Plaintext
39 lines
799 B
Plaintext
&input
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title='Si'
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prefix='Si/ld1',
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zed=14,
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config='[Ne] 3s2 3p2 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=1.85,
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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=1.2
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lloc=2,
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file_pseudopw='Si.pbe-paw_kj.UPF'
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zval=4
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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= 1.40
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author='"Lorenzo Paulatto" <paulatto@sissa.it>'
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tm=.true.
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!bessel_vloc=.true.
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file_screen='Si/ld1.scr'
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! lgipaw_reconstruction=.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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3S 1 0 2.00 0.00 1.50 1.80
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3S 1 0 0.00 2.00 1.50 1.80
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3P 2 1 2.00 0.00 1.50 1.80
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3P 2 1 0.00 2.00 1.50 1.80
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3D 3 2 -2.00 0.20 1.65 1.65
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