mirror of https://gitlab.com/QEF/q-e.git
33 lines
613 B
Plaintext
33 lines
613 B
Plaintext
&input_xspectra
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calculation='xanes_dipole',
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prefix='diamond',
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outdir='/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/',
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xonly_plot=.true.,
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xniter=1000,
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xcheck_conv=50,
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xepsilon(1)=1.0,
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xepsilon(2)=0.0,
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xepsilon(3)=0.0,
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xiabs=1,
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x_save_file='diamond.xspectra.sav',
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ef_r=,
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xerror=0.001,
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/
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&plot
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xnepoint=1000,
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xgamma=0.8,
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xemin=-10.0,
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xemax=30.0,
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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='C.wfc',
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r_paw(1)=3.2,
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/
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&cut_occ
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cut_desmooth=0.1,
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cut_stepl=0.01,
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/
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4 4 4 1 1 1
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