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Zval = 4

(0.5, 0.5, 0.5) (0, 0, 0)

(0, 0, 0) X(0.5, 0, 0.5)

http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html

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4 4 4

4 4 4

4 4 4

http://www.wannier.org/user_guide.html

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Mmn Amn

unk(r)

4 4 4

3

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3

6 6 6

x

= (0, 0, 0) = (0.5, 0, 0)

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6 1 1

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x 0.6775 1.9225