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charge density
Date: 2019/07/03 16:37
Name: Alisa   <614327091@qq.com>

Dear Developers,
Hello,I have a question in *.tden.cube, What's the meaning of the number in each column in the output charge density file?
SYS1
SYS1
84 -1.180042 -1.816314 -2.341735
120 0.184603 0.000004 -0.000125
42 0.000038 0.181910 -0.013767
300 -0.000021 -0.000268 0.182019
13 0.015529 0.017539 -0.433574 -0.557310
13 0.003578 -0.000907 -0.147494 7.257057
13 0.004245 -0.001796 0.391047 14.980755
13 0.016518 0.004186 0.687650 22.834932
13 0.001545 3.676217 -0.354316 3.401913
13 0.002177 3.677582 0.120102 11.088747
13 0.011120 3.721820 0.573945 18.824338
13 -0.039886 3.654948 3.357324 -0.647205
13 0.000493 3.692495 3.683757 6.975884
13 0.001665 3.677639 4.203997 14.641406
13 -0.040473 3.742504 4.569286 22.183102
13 0.017868 0.009255 3.475736 3.088552
13 0.002539 -0.000149 3.938135 10.818908
13 0.016408 -0.001292 4.377437 18.559086
13 -0.035305 7.414816 -0.853075 -0.322516
13 -0.000072 7.382877 -0.154006 7.246430
13 0.007207 7.349339 0.405238 14.850944
13 -0.071930 7.732492 1.391983 22.522615
13 0.017396 11.081695 -0.506962 3.362776
13 0.003629 11.075477 0.100167 11.055783
13 -0.042621 11.079318 0.604789 18.588570
13 0.015447 11.088693 2.842803 -0.856484
13 0.003450 11.077060 3.667529 6.940379
13 0.017455 11.074915 4.207335 14.556672
13 0.004148 7.407719 3.349677 3.102023
13 0.003698 7.381152 3.935060 10.779250
......
Best regards,
Alsia
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Re: charge density ( No.1 )
Date: 2019/07/03 16:52
Name: Alisa  <614327091@qq.com>

Hi,
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.))


Best regards,
Alsia
メンテ
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
...

Best regards,
YT
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