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mayim2008

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BandLines (data block): Speci es the lines along which band energies are calculated (usually
along high-symmetry directions). An example for an FCC lattice is:
%block BandLines
1 1.000 1.000 1.000 L # Begin at L
20 0.000 0.000 0.000 \Gamma # 20 points from L to gamma
25 2.000 0.000 0.000 X # 25 points from gamma to X
30 2.000 2.000 2.000 \Gamma # 30 points from X to gamma
%endblock BandLines
where the last column is an optional LaTex label for use in the band plot. If only given
points (not lines) are required, simply specify 1 in the rst column of each line. The rst
column of the rst line must be always 1.

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%block BandLines
1 1.000 1.000 1.000 L # Begin at L
20 0.000 0.000 0.000 \Gamma # 20 points from L to gamma
25 2.000 0.000 0.000 X # 25 points from gamma to X
30 2.000 2.000 2.000 \Gamma # 30 points from X to gamma
%endblock BandLines

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ÇëÎÊ£¬¶ÔÓÚ̼ÄÉÃ׹ܣ¬BANDLINESÔõôÉèÖð¡~~

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[ Last edited by mayim2008 on 2008-6-28 at 15:40 ]
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mayim2008

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