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.
41 lines
1.4 KiB
Plaintext
41 lines
1.4 KiB
Plaintext
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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