在晶格参数优化里面有8个选项：
[1] VARY VOLUME with CONSTANT RATIO A:B:C
[2] VARY C/A RATIO with CONSTANT VOLUME (tetr and hex lattices)
[3] VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
[4] VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice)
[5] VARY A and C (2D-case) (tetragonal or hexagonal lattice)
[6] VARY A, B and C (3D-case) (orthorhombic lattice)
[7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice)
[8] VARY C/A RATIO and VOLUME (2D-case) (tetr and hex lattices)
对于四方晶格a=b≠c，做晶格参数优化，首先是选第[1]项变化体积，然后是选第几项呢？[2] or [8]
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+2/522
不是直接选2阿，呵呵，我一直以为直接优化呢，学习了