mirror of https://gitlab.com/QEF/q-e.git
30 lines
584 B
Plaintext
30 lines
584 B
Plaintext
7 4 12
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0.00000 0.00000 0.00000 ! Gamma
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1.00000 0.00000 0.00000 ! Z
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0.50000 0.50000 0.00000 ! X
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1.00000 0.00000 0.19481 ! V
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0.50000 0.50000 0.60680 ! P
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0.50000 0.00000 0.60680 ! N
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0.00000 0.00000 1.01879 ! Z'
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1 2 3 5
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1 2 4 5
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1 4 5 6
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1 5 6 7
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How to get vertexes V P N, Z' for bct lattices with c<a
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Use scf.in file and XCrysDen to find vertex for Z', let us to sign it as "p"
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(Z has indexes "p,p,p" wrt basis vectors).
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Then:
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Z' - 0.0, 0.0, 2*p*a/c
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V - 1.0, 0.0, a/c-2*p*a/c
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P - 0.5, 0.5, 0.5*a/c
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N - 0.5, 0.5, 0.5*a/c
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