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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 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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