mirror of
https://github.com/triqs/dft_tools
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ce4aed3551
updated the Elk interface to fix some minor bugs which arose for certain systems with equivalent atoms. I've also included new tests for this interface and collated all of these interface tests in the "test/python/elk" subdirectory.
36 lines
1.0 KiB
Plaintext
36 lines
1.0 KiB
Plaintext
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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