mirror of
https://github.com/triqs/dft_tools
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36 lines
1.0 KiB
Plaintext
36 lines
1.0 KiB
Plaintext
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tasks
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0
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805
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sppath
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'/home/aj12959/elk-8.4.21/species/'
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ngridk
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4 4 4
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avec
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1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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scale
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6.7501
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atoms
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2 : nspecies
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'Al.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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'Ni.in' : spfname
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3 : natoms; atposl, bfcmt below
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0.5000000 0.5000000 0.0000000 0.00000000 0.00000000 0.00000000
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0.5000000 0.0000000 0.5000000 0.00000000 0.00000000 0.00000000
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0.0000000 0.5000000 0.5000000 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 5 !species, l, reduced max lm (rlmmax) value
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5 6 7 8 9 !the lm quanties which will be projected (vector length eq. rlmmax)
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-0.2940 0.1837 ![-8, 5] eV correlated window energies
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