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![AlynJ](/assets/img/avatar_default.png)
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.
32 lines
1.0 KiB
Plaintext
32 lines
1.0 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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7.260500000 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; atpos, bfcmt below
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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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'V.in' : spfname
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1 : natoms; atpos, bfcmt below
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0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
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'O.in' : spfname
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3 : natoms; atpos, bfcmt below
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0.00000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
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0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000
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0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000
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