mirror of https://gitlab.com/QEF/q-e.git
33 lines
609 B
Plaintext
33 lines
609 B
Plaintext
&input_xspectra
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calculation='xanes_quadrupole',
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prefix='NiO',
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outdir='/scratch/timrov/QE_gitlab/tmp1/q-e/XSpectra/examples/results/tmp/',
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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)=-1.0,
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xepsilon(3)=0.0,
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xkvec(1)=1.0,
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xkvec(2)=1.0,
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xkvec(3)=-1.0,
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xiabs=1,
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x_save_file='NiO.xspectra_qua.sav',
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xerror=0.001,
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/
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&plot
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xnepoint=300,
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xgamma=0.8,
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xemin=-10.0,
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xemax=20.0,
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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='Ni.wfc',
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r_paw(2)=1.5,
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/
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&cut_occ
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cut_desmooth=0.1,
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/
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2 2 2 0 0 0
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