mirror of https://gitlab.com/QEF/q-e.git
31 lines
596 B
Plaintext
31 lines
596 B
Plaintext
&input_xspectra
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calculation='xanes_dipole',
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edge='L2',
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verbosity='low',
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prefix='Cu_halfh',
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outdir='/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/',
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xniter=5000,
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xcheck_conv=500,
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xepsilon(1)=1.0,
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xepsilon(2)=1.0,
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xepsilon(3)=1.0,
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ef_r=0.98,
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xerror=0.01,
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/
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&plot
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xnepoint=1000,
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xgamma=0.5,
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xemin=-10.,
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xemax=80.0,
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terminator=.true.,
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cut_occ_states=.true.,
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/
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&pseudos
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filecore='Cu.wfc',
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r_paw(0) = 2.
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r_paw(2) = 2.
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/
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&cut_occ
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/
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1 1 1 0 0 0
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