| Re: charge density ( No.1 )|
- Date: 2019/07/03 16:52
- Name: Alisa <email@example.com>
When I use your method plotting charge density, I use the last output of the .md file: atomic positions and lattice base vectors as a structure file to draw the supercell. There is
an error like this: The lattice parameters of the 3D data do not match those of the current data.
(When using VESTA without cube2xsf, I remember that I required more operations to draw a periodic structure. And, I write a instruction as below:
1. Open a structure file such as a cif or coord.xsf file to draw the supercell.
2. Menu: Edit->Edit Data->Volumetric Data
3. Then, Import cube files. (Note that you may need unit conversion if the unit in cube files are different from a structure file.))
| Re: charge density ( No.2 )|
- Date: 2019/07/03 17:00
- Name: Yung-Ting
- The format of the cube file is defined by Gaussian. One can find the definition from the their website: http://gaussian.com/cubegen/ .
In your case,
84 -1.180042 -1.816314 -2.341735 => (84 atoms) initial x, initial y, initial z
120 0.184603 0.000004 -0.000125 => (The grid number of vector a1) = # of increments in the slowest running direction a1
42 0.000038 0.181910 -0.013767 => (The grid number of vector a2) = # of increments in the slowest running direction a2
300 -0.000021 -0.000268 0.182019 => (The grid number of vector a3) = # of increments in the slowest running direction a3
13 0.015529 0.017539 -0.433574 -0.557310 => Atomic number, charge, and coordinates of the first atom
13 0.003578 -0.000907 -0.147494 7.257057 => Atomic number, charge, and coordinates of the second atom
13 0.004245 -0.001796 0.391047 14.980755 => Atomic number, charge, and coordinates of the third atom