结构编辑与对称工具

• $Au(111)−(\sqrt{3}×\sqrt{3})R30^∘$生成

  400
  
    -->> (01) Reading Structural Parameters from POSCAR File...
   Enter the new lattice verctor a in terms of old:
   (MUST be three integers, e.g., 1 2 3)
  1 -1 0
   Enter the new lattice verctor b in terms of old:
  2 1 0
   Enter the new lattice verctor c in terms of old:
  0 0 1
   +-------------------------- Summary ----------------------------+
   The Transformation Matrix P is:
     1  -1   0
     2   1   0
     0   0   1
   Lattice Constants in New Cell:   4.995   4.995  17.064
   Lattice Angles in New Cell:   90.00   90.00   60.00
   Total Atoms in New Cell:  
   Volume of New Cell is 3 times of the Old Cell
  

• 超胞构建：

  401
   ===================== Structural File ===========================
   1) POSCAR                                            
   2) CONTCAR                                           
   3) The Specified Filename                                           
  
   0) Quit                                              
   9) Back                                              
   ------------>>
  1
    -->> (01) Reading Structural Parameters from POSCAR File...
   +-------------------------- Warm Tips --------------------------+
   Enter the repeated unit along a, b and c directions with space!
   (MUST be three integers, e.g., 1 2 3)
  
   ------------>>
  2 2 1
    -->> (02) Written SC221.vasp File
  

• Fix Atoms by Layers:

   402
   ===================== Structural File ===========================
   1) POSCAR                                            
   2) CONTCAR                                           
   3) The Specified Filename                                           
  
   0) Quit                                              
   9) Back                                              
   ------------>>
  1
    -->> (01) Reading Structural Parameters from POSCAR File...
   Threshold:  0.3 layers:   4
   Threshold:  0.6 layers:   4
   Threshold:  0.9 layers:   4
   Threshold:  1.2 layers:   4
   Threshold:  1.5 layers:   4
   Please choose a threshold to separate layers->
  1
   Found 4 layers, choose how many layers to be fixed=>
  2
  Fixed atoms are:    1   4
    -->> (02) Written POSCAR_FIX File!
  

• 对称性工具： 601