mirror of https://gitlab.com/QEF/q-e.git
39 lines
806 B
Plaintext
39 lines
806 B
Plaintext
&input
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title='Fe'
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prefix='Fe/ld1',
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zed=26,
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config='[Ar] 4s2 3d6 4p0'
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iswitch=3,
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dft='PBE'
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nld=3,
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eminld=-10,
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emaxld=10
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deld=0.01d0,
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rlderiv=2.3,
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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=1.2000
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lloc=-2,
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rcloc=2.2000
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file_pseudopw='Fe.pbe-paw_kj.UPF'
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zval=8
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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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!nX n l occ nrg rmin rcut
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/
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6
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3D 3 2 6.00 0.00 1.50 2.2000
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3D 3 2 0.00 -0.40 1.50 2.2000
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4S 1 0 2.00 0.00 1.50 2.2000
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4S 1 0 0.00 0.30 1.50 2.2000
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4P 2 1 0.00 0.00 1.50 2.2000
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4P 2 1 0.00 0.70 1.50 2.2000
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