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! Calculation of the electron loss near-edge spectroscopy (ELNES) for boron
! nitride. Note that a 16 atom supercell has been constructed with a special
! N atom (defined in the species file 'N+.in') for which the nuclear and
! electronic charges have been increased by one, and the 1s core code state has
! been included as a valence state by adding a local-orbital at the appropriate
! energy. This approximates the local core-hole interation. Compare with Phys.
! Rev. B 64, 115107 (2001).
! This example is well converged and is of publication quality. However it is
! fairly time-consuming and is best run on a multi-processor machine.
tasks
0
140
! spin-orbit coupling required to obtain realistic 1s state in valence
spinorb
.true.
! ELNES q-vector in lattice coordinates
vecql
0.0 0.0 0.125
! energy range for ELNES plot
wplot
300 150 3 : nwplot, ngrkf, nswplot
18.0 22.0 : wplot (for the nitrogen K-edge)
! maximum allowed energy for the initial state in the double differential
! cross-section formula
emaxelnes
-10.0
! large number of empty states required
nempty
30
ngridk
8 8 8
avec
9.674352 0.0 0.0
4.837176 8.378234597 0.0
4.837176 2.792744866 7.899075331
atoms
3 : nspecies
'B.in' : spfname
8 : natoms; atposl below
0.0 0.0 0.0
0.0 0.0 0.5
0.0 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.0
0.5 0.0 0.5
0.5 0.5 0.0
0.5 0.5 0.5
'N+.in' : spfname
1 : natoms; atposl below
0.125 0.125 0.125
'N.in' : spfname
7
0.125 0.125 0.625
0.125 0.625 0.125
0.125 0.625 0.625
0.625 0.125 0.125
0.625 0.125 0.625
0.625 0.625 0.125
0.625 0.625 0.625
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