反铁磁亚铁磁材料，计算方法类似，只是前者不同原子的自旋磁矩完全抵消，后者有剩余自旋磁矩。在BAND中，可以通过一个关键词，自动实现这样的设置：

在Main菜单中勾选UNRESTRICTED，并正常设置计算参数，保存任务。

之后选中自旋反转的原子，在Details > SCF > Initial electron spin distribution，点击➕。这些原子的自旋方向就与其它原子相反了

在结果文件*.out中，可以看到各个原子的自旋情况，例如：

 V O R O N O I   C H A R G E S
 
 
 
 
 
          C H A R G E  -  A N A L Y S I S
            (WITH NUMERICAL INTEGRATION)
 
 
 FOR EACH SET THE AMOUNT OF CHARGE PER ATOM IS GIVEN BOTH INSIDE AND OUTSIDE ITS SPHERE
 (FIRST AND SECOND LINE RESP.)
 
 ALSO THE TOTAL AMOUNT OF CHARGE OUTSIDE THE SPHERES IS GIVEN (LAST LINE)
 
 
  SET         INITIAL     CHANGE      FINAL
              *SPIN UP*                            *SPIN DOWN*                          POLARIZATION
 ----------------------------------------------------------------------------------
 
   1)         9.850       0.840      10.689         9.850      -0.788       9.062       1.628
              2.619       0.428       3.047         2.619      -0.485       2.134       0.913
 
   2)        10.427      -0.505       9.922        10.427       0.567      10.994      -1.071
              2.604      -0.263       2.341         2.604       0.206       2.810      -0.469
 
 INTERATOMIC (TOTAL)
              5.223       0.165       5.388         5.223      -0.279       4.944       0.444
 
 
 TOTAL CHARGE                        51.000
 DEFORMATION CHARGE (ABS)             2.040
 
 POLARIZATION CHARGE                  4.081
 
 
 
 
 H I R S H F E L D   C H A R G E   A N A L Y S I S
 
 
 
 
          H I R S H F E L D   C H A R G E S
 
  SET El.  #         ATOM        FINAL
                                  spin-up       spin-down
 ----------------------------------------------------------------------------------
 
   1) Mn   1        25.000        13.676        11.316
 
   2) Fe   1        26.000        12.324        13.685