menu.manip-0

来自「已经编译好的levoo程序」· MANIP-0 代码 · 共 15 行

  ....... DENSITIES MANIPULATION MENU .................
  ... CALCULATE the density from A,B-densities as: ....
    final(grid) = 1.000 * A(grid) -1.000 * B(grid)
 
    <<< active code =   VASP >>>
  1. file name of the A-density = CHGCAR_a
  2. file name of the B-density = CHGCAR_b
  3. file name of the final density = CHGCAR_ab
  4. coefficient c1=    1.00000000000000     
  5. coefficient c1=   -1.00000000000000     
  6. calculate and write the final density
  7. quit
 
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