[交流] 请问：SCLAE S=2，对于三维体系，意思是建一个2*2*2的超晶胞吗？

Originally posted by ChemiAndy at 2011-07-10 03:00:35:
对。需要用超胞就要先建超胞的盒子，给出所有原子的坐标，盒子的真实大小。

Scale通常是为了寻找合适的盒子大小时才用的。比如，建立一个单胞，但不知道这个单胞的大小合适不合适，就要取一系列scaling factor ...

The calculations are performed on periodically repeated slabs with three Cu, four O, and three Mg layers. The Cu layers contain 7*7 atoms and the Mg and O layers  contain 6*6 atoms within the unit cell [8]. The slabs  are separated by a “vacuum” layer of width 6.2 Å. In the starting configuration, the 147 Cu and 252 MgO atoms 共399个原子

Originally posted by ChemiAndy at 2011-07-07 10:19:39:
Manual:
SCALE [CARTESIAN] [S=sascale] [SX=sxscale] [SY=syscale] [SZ=szscale]
Scale atomic coordinates of the system with the lattice constants

不是建超胞，而是每一个原子的坐标乘以一个系数。整 ...

&ATOMS
*Si_MT_LDA.psp  KLEINMAN-BYLANDER
   LMAX=P
   16
   0.00 0.00 0.00
   0.25 0.25 0.25
   1.00 0.00 0.00
   1.25 0.25 0.25
   0.00 1.00 0.00
   0.25 1.25 0.25
   1.00 1.00 0.00
   1.25 1.25 0.25
   0.00 0.00 1.00
   0.25 0.25 1.25
   1.00 0.00 1.00
   1.25 0.25 1.25
   0.00 1.00 1.00
   0.25 1.25 1.25
   1.00 1.00 1.00
   1.25 1.25 1.25
&END