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南方科技大学公共卫生及应急管理学院2025级博士研究生招生报考通知

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[资源] CHGCAR三维图的做法（于ms中实现）

记得前面有虫子提过关于dmol电荷密度解释的问题。另外，有一些朋友也想解决对vasp的电荷三维化的问题。
这里，帖出一个关于dmol电荷密度例子的解释。
想解决vasp三维化问题的朋友，也可以考虑下。只要把chgcar用程序简单转化成grd格式，即可以在ms中进行三维化观察，非常漂亮，方便.Example GRD file：
Each .grd file begins with a title, which is the descriptive of the volumetric field. A typical title would be "DMol3 total electron density".

The second line of each file contains a FORTRAN format descriptor of the data as written by the program that generated it. This format is typically (1p,e12.5).

The third line specifies the volume of space containing the data to be plotted: the cell lengths a, b, and c in angstroms, followed by the cell angles α, β, and γ. The unit cell is the size of the grid used for plotting. By convention, the first axis, a, is taken to be parallel to the Cartesian x axis.

The fourth line indicates the number of grid spaces in each direction, a, b, and c.

The fifth line contains seven integers indicating which index varies the fastest and the location of the Cartesian origin relative to the edges of the volumetric data.

The first integer in the fifth line must be 1, corresponding to a, or 3, corresponding to b. The fastest varying index cannot be c.

The next six integers in the fifth line indicate the number of grid spaces to the left and right of the origin in directions a, b, and c.

The subsequent lines contain the actual data. If the number of spaces indicated on line 4 are Na, Nb, and Nc, then there will a total of (Na+1) x (Nb+1) x (Nc+1) data points.

Below is a sample .grd file.

DMol3 total electron density
(1p,e12.5)
9.000 8.200 9.400  90.000  90.000  90.000
45 41 47
1  -23 22  -20 21  -22 25
0.00000E+00
0.00000E+00
2.57683E-13
1.43774E-12
2.01988E-10
8.71334E-10
1.28986E-09
1.11599E-09
4.72026E-10
1.59762E-11
2.83878E-12
...

[ Last edited by wuchenwf on 2009-6-13 at 23:08 ]

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