mirror of https://github.com/phonopy/phonopy.git
27 lines
772 B
Plaintext
27 lines
772 B
Plaintext
Aluminium test Fleur
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0.0000000000000000 7.6559999999999997 7.6559999999999997
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7.6559999999999997 0.0000000000000000 7.6559999999999997
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7.6559999999999997 7.6559999999999997 0.0000000000000000
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1.0
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1.0 1.0 1.0
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8
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13.1 0.0018471964 -0.0000000000 -0.0000000000
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13.1 0.5000000000 0.0000000000 0.0000000000
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13.1 -0.0000000000 0.5000000000 0.0000000000
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13.1 0.5000000000 0.5000000000 0.0000000000
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13.1 -0.0000000000 0.0000000000 0.5000000000
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13.1 0.5000000000 0.0000000000 0.5000000000
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13.1 -0.0000000000 0.5000000000 0.5000000000
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13.1 0.5000000000 0.5000000000 0.5000000000
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&atom element="al" id=13.1 rmt=2.50 lmax=12 lnonsph=12 /
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&exco xctyp='vwn' /
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&comp kmax=4.0 gmax=24.01 gmaxxc=24.01 /
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&kpt div1=4 div2=4 div3=4 /
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&end /
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