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