mirror of https://github.com/phonopy/phonopy.git
17 lines
357 B
Plaintext
17 lines
357 B
Plaintext
Aluminium test Fleur
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0.0 1.0 1.0 ! a1
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1.0 0.0 1.0 ! a2
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1.0 1.0 0.0 ! a3
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7.656 ! aa
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0.5 0.5 0.5 ! scale
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1 ! num atoms
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13.1 0.0 0.0 0.0
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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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