! This example generates the spin-polarised Wannier projector outputs for Ba2YIrO6 ! Wannier Ir-d states ! Example by Alyn D. N. James tasks 0 805 spinorb .true. ngridk 8 8 8 rgkmax 7.0 !Path to Elk's species directory sppath '../../../../../species/' avec 7.888832000 7.888832000 0.000000000 7.888832000 -7.888832000 0.000000000 7.888832000 0.000000000 7.888832000 atoms 4 : nspecies 'O.in' : spfname 6 : natoms; atposl, bfcmt below 0.26449000 0.26449000 0.47102000 0.00000000 0.00000000 0.00000000 0.73551000 0.73551000 0.52898000 0.00000000 0.00000000 0.00000000 0.73551000 0.73551000 0.00000000 0.00000000 0.00000000 0.00000000 0.26449000 0.26449000 0.00000000 0.00000000 0.00000000 0.00000000 0.73551000 0.26449000 0.00000000 0.00000000 0.00000000 0.00000000 0.26449000 0.73551000 0.00000000 0.00000000 0.00000000 0.00000000 'Ba.in' : spfname 2 : natoms; atposl, bfcmt below 0.75000000 0.25000000 0.50000000 0.00000000 0.00000000 0.00000000 0.25000000 0.75000000 0.50000000 0.00000000 0.00000000 0.00000000 'Ir.in' : spfname 1 : natoms; atposl, bfcmt below 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 'Y.in' : spfname 1 : natoms; atposl, bfcmt below 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 wanproj !projector flag 1 !number of projectors 3 2 5 !species, l, lm submatrix size 5 6 7 8 9 !the lm quanties which will be projected (vector length eq. rlmmax) -0.045 0.1617 ![-1.22, 4] eV correlated energy window including the t2g+eg+Op.