mirror of https://github.com/phonopy/phonopy.git
31 lines
728 B
Plaintext
31 lines
728 B
Plaintext
paral_kgb 1
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npband 16
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npfft 1
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ecut 750 eV
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pawecutdg 2000 eV
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ngkpt 4 4 4
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occopt 7
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tsmear 0.01
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tolvrs 1.0d-10
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acell 3*5.6903014761756712 Angstrom
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rprim
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1 0 0
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0 1 0
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0 0 1
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ntypat 2
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znucl 11 17
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natom 8
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typat 1 1 1 1 2 2 2 2
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xred
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.5000000000000000 0.5000000000000000
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0.5000000000000000 0.0000000000000000 0.5000000000000000
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0.5000000000000000 0.5000000000000000 0.0000000000000000
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0.5000000000000000 0.5000000000000000 0.5000000000000000
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0.5000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.5000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.5000000000000000
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chkprim 0
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