mirror of
https://github.com/triqs/dft_tools
synced 2024-11-18 20:12:53 +01:00
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.
39 lines
1.5 KiB
Plaintext
39 lines
1.5 KiB
Plaintext
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scale
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1.0
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scale1
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1.0
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scale2
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1.0
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scale3
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1.0
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avec
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7.888832000 7.888832000 0.000000000
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7.888832000 -7.888832000 0.000000000
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7.888832000 0.000000000 7.888832000
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atoms
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4 : nspecies
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'O.in' : spfname
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6 : natoms; atpos, bfcmt below
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-0.23551000 -0.23551000 0.47102000 0.00000000 0.00000000 0.00000000
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0.23551000 0.23551000 -0.47102000 0.00000000 0.00000000 0.00000000
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0.23551000 0.23551000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.23551000 -0.23551000 0.00000000 0.00000000 0.00000000 0.00000000
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0.23551000 -0.23551000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.23551000 0.23551000 0.00000000 0.00000000 0.00000000 0.00000000
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'Ba.in' : spfname
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2 : natoms; atpos, bfcmt below
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0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 0.00000000
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-0.25000000 0.25000000 0.50000000 0.00000000 0.00000000 0.00000000
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'Ir.in' : spfname
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1 : natoms; atpos, bfcmt below
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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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'Y.in' : spfname
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1 : natoms; atpos, bfcmt below
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0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000
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