示例:在MgO板上的CO吸收:片段选项和PEDA

Download PEDA_MgO+CO.run

This example shall illustrate the use of the Fragment keywords in combination with the PEDA keyword to perform the PEDA. For this example two fragment calculations are necessary to calculate the unperturbed eigensystems of the MgO slab and CO fragment.

片段计算

# ----------------------------- MgO slab --------------------------

$ADFBIN/band << eor
Title MgO surface

KSpace
  Grid 3 3
End

BeckeGrid
   quality basic
End

XC
   GGA PBE
End

Units
   length angstrom
end

Atoms
   Mg  0.00000000       0.00000000       0.00000000
   Mg  1.50260191      -1.50260191      -2.12400000
   Mg  0.00000000       0.00000000      -4.24800000
   Mg  3.00520382       0.00000000       0.00000000
   Mg  1.50260191       1.50260191      -2.12400000
   Mg  3.00520382       0.00000000      -4.24800000
   O   1.50260191      -1.50260191       0.00200000
   O   0.00000000       0.00000000      -2.12400000
   O   1.50260191      -1.50260191      -4.25000000
   O   1.50260191       1.50260191       0.00200000
   O   3.00520382       0.00000000      -2.12400000
   O   1.50260191       1.50260191      -4.25000000
End

Lattice
       3.00520382      -3.00520382       0.00000000
       3.00520382       3.00520382       0.00000000
End

BasisDefaults
   BasisType TZP
   Core small
End

END INPUT
eor

mv RUNKF MgO.runkf
# ----------------------------- CO fragment ------------------------

$ADFBIN/band << eor
Title CO molecule

KSpace
  Grid 3 3
End

BeckeGrid
  quality basic
End

XC
  GGA PBE
End

Units
   length angstrom
end

Atoms
   C   0.00000000       0.00000000       2.61000000
   O   0.00000000       0.00000000       3.73700000
End

Lattice
       3.00520382      -3.00520382       0.00000000
       3.00520382       3.00520382       0.00000000
End

BasisDefaults
   BasisType TZP
   Core small
End

END INPUT
eor

mv RUNKF CO.runkf

Peda计算

两个结果文件,MgO.runkf和Co.runkf现在可以用于执行PEDA。这里,需要PEDA计算的原子和片段计算的映射。在所有三个计算中,往复空间中的使用网格点必须相同。

# ----------------------------- PEDA calculation ------------------------

$ADFBIN/band << eor
Title PEDA

KSpace
   Grid 3 3
End

BeckeGrid
   quality basic
End

XC
   GGA PBE
End

fragment MgO.runkf
   1  1
   2  2
   3  3
   4  4
   5  5
   6  6
   7  7
   8  8
   9  9
   10 10
   11 11
   12 12
end

fragment CO.runkf
   2 13
   1 14
end

PEDA

units
   length angstrom
end

Atoms
   Mg  0.00000000       0.00000000       0.00000000
   Mg  1.50260191      -1.50260191      -2.12400000
   Mg  0.00000000       0.00000000      -4.24800000
   Mg  3.00520382       0.00000000       0.00000000
   Mg  1.50260191       1.50260191      -2.12400000
   Mg  3.00520382       0.00000000      -4.24800000
   O   1.50260191      -1.50260191       0.00200000
   O   0.00000000       0.00000000      -2.12400000
   O   1.50260191      -1.50260191      -4.25000000
   O   1.50260191       1.50260191       0.00200000
   O   3.00520382       0.00000000      -2.12400000
   O   1.50260191       1.50260191      -4.25000000
   O   0.00000000       0.00000000       3.73700000
   C   0.00000000       0.00000000       2.61000000
End

Lattice
       3.00520382      -3.00520382       0.00000000
       3.00520382       3.00520382       0.00000000
End

BasisDefaults
   BasisType TZP
   Core small
End

END INPUT
eor

在输出文件中,在能量分析后,可以在Peda块中找到结果。