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https://github.com/triqs/dft_tools
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42 lines
1.4 KiB
Plaintext
42 lines
1.4 KiB
Plaintext
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!Calculates the V t2g Wannier projectors, Wannier charge and Wannier DOS of SrVO3
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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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ngridk
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12 12 12
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sppath
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'../../../species/'
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rgkmax
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7.0
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avec
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7.260500000 0.000000000 0.000000000
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0.000000000 7.260500000 0.000000000
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0.000000000 0.000000000 7.260500000
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atoms
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3 : nspecies
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'Sr.in' : spfname
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1 : natoms; atposl, bfcmt below
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0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
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'V.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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'O.in' : spfname
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3 : natoms; atposl, bfcmt below
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0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000
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wanproj !projector flag
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1 !number of projectors - next 3 lines are repeated for each projector
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2 2 3 !species, l, reduced max lm (rlmmax) value
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7 8 9 !the lm quanties which will be projected (vector length eq. rlmmax)
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-0.055 0.07 ![-1.5, 1.9] eV t2g correlated energy window
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