mirror of https://gitlab.com/QEF/q-e.git
32 lines
599 B
Plaintext
32 lines
599 B
Plaintext
&input_xspectra
|
|
calculation='xanes_dipole',
|
|
prefix='NiO',
|
|
outdir='/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/',
|
|
xonly_plot=.true.,
|
|
xniter=1000,
|
|
xcheck_conv=50,
|
|
xepsilon(1)=1.0,
|
|
xepsilon(2)=0.0,
|
|
xepsilon(3)=0.0,
|
|
xiabs=1,
|
|
x_save_file='NiO.xspectra_dip.sav',
|
|
ef_r=1.01439527,
|
|
xerror=0.001,
|
|
/
|
|
&plot
|
|
xnepoint=300,
|
|
xgamma=1.5,
|
|
xemin=-10.0,
|
|
xemax=20.0,
|
|
terminator=.true.,
|
|
cut_occ_states=.true.,
|
|
/
|
|
&pseudos
|
|
filecore='Ni.wfc',
|
|
r_paw(1)=1.5,
|
|
/
|
|
&cut_occ
|
|
cut_desmooth=0.1,
|
|
/
|
|
2 2 2 0 0 0
|