mirror of https://gitlab.com/QEF/q-e.git
34 lines
668 B
Plaintext
34 lines
668 B
Plaintext
&input_xspectra
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calculation='xanes_dipole'
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prefix='SiO2',
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outdir='/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/',
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xonly_plot=.false.,
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xniter=2000,
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xcheck_conv=50,
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xepsilon(1)=0.0,
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xepsilon(2)=0.0,
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xepsilon(3)=1.0,
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xiabs=1,
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x_save_file='SiO2.xspectra_dip_c.sav',
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xread_wf=.false.,
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ef_r=0.60294618180436781,
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xerror=0.001,
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wf_collect=.true.,
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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=100.0,
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terminator=.true.,
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cut_occ_states=.true.,
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&end
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&pseudos
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filecore='Si.wfc',
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r_paw(1)=2.4,
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&end
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&cut_occ
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cut_desmooth=0.1,
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&end
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