mirror of https://github.com/phonopy/phonopy.git
43 lines
815 B
Plaintext
43 lines
815 B
Plaintext
14 7
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0 0 5 2.0 1.0
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6903.7118686 0.13373962995E-02
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1038.4346419 0.99966546241E-02
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235.87581480 0.44910165101E-01
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66.069385169 0.11463638540
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20.247945761 0.10280063858
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0 0 3 2.0 1.0
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34.353481730 0.70837285010E-01
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3.6370788192 -0.43028836252
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1.4002048599 -0.41382774969
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0 0 1 2.0 1.0
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0.25943211957 1.0000000000
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0 1 1 0.0 1.0
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0.12000000000 1.0 1.0
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0 2 5 6.0 1.0
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179.83907373 0.61916656462E-02
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41.907258846 0.43399431982E-01
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12.955294367 0.15632019351
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4.4383267393 0.29419996982
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1.5462247904 0.23536823814
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0 2 1 2.0 1.0
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0.40981363585 1.0000000000
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0 3 1 0.0 1.0
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0.35000000000 1.0000000000
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99 0
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ENDBAS
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DFT
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PBE0
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END
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SHRINK
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1 1
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TOLINTEG
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8 8 8 8 16
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MAXCYCLE
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60
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FMIXING
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80
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EXCHSIZE
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30000000
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BIPOSIZE
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30000000
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