mirror of https://gitlab.com/QEF/q-e.git
31 lines
593 B
Plaintext
31 lines
593 B
Plaintext
&input_xspectra
|
|
calculation='xanes_dipole',
|
|
edge='L2',
|
|
verbosity='high',
|
|
prefix='Cu',
|
|
outdir='/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/',
|
|
xniter=5000,
|
|
xcheck_conv=500,
|
|
xepsilon(1)=1.0,
|
|
xepsilon(2)=1.0,
|
|
xepsilon(3)=1.0,
|
|
xe0=11.5335,
|
|
xerror=0.01,
|
|
/
|
|
&plot
|
|
xnepoint=1000,
|
|
xgamma=0.5,
|
|
xemin=-10.,
|
|
xemax=80.0,
|
|
terminator=.true.,
|
|
cut_occ_states=.true.,
|
|
/
|
|
&pseudos
|
|
filecore='Cu.wfc',
|
|
r_paw(0) = 2.
|
|
r_paw(2) = 2.
|
|
/
|
|
&cut_occ
|
|
/
|
|
3 3 3 0 0 0
|