mirror of
https://github.com/triqs/dft_tools
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41 lines
1.4 KiB
Plaintext
41 lines
1.4 KiB
Plaintext
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tasks
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0
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803
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ngridk
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4 4 4
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! Path for species files
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sppath
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'/home/elk-6.2.8/species/'
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! Maximum length for G+k vectors
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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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!Wannier projectors
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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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-0.294 0.27562 ![-8.0, 7.5] eV t2g correlated energy window
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