Dear VASP Users,
I would like to know if there is a way to visualize/plot the molecular orbitals from VASP calculations. I have obtained the local density of states from the calculations but I wasn't sure if there is a way to visualize them. If anyone could extend some help/suggestions in this regard would be very helpful.
Thank you,
Best regards,
Saran
Visualizing/Plotting molecular orbitals from VASP calculations
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saran6187
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Visualizing/Plotting molecular orbitals from VASP calculations
Last edited by saran6187 on Tue Jul 30, 2013 11:03 pm, edited 1 time in total.
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WolverBean
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Visualizing/Plotting molecular orbitals from VASP calculations
Saran,
You can visualize the charge density using a program like VESTA (http://jp-minerals.org/vesta/en/). If you want to visualize a particular orbital, you can use the LPARD command to extract just the charge density attributable to that orbital.
In addition, the Henkelman group website (http://theory.cm.utexas.edu/vtsttools/scripts/#GEN) has a script you can download for converting CHGCAR files into .cube files. There are a variety of packages that can read .cube files (MolDen, VMD, etc).
You can visualize the charge density using a program like VESTA (http://jp-minerals.org/vesta/en/). If you want to visualize a particular orbital, you can use the LPARD command to extract just the charge density attributable to that orbital.
In addition, the Henkelman group website (http://theory.cm.utexas.edu/vtsttools/scripts/#GEN) has a script you can download for converting CHGCAR files into .cube files. There are a variety of packages that can read .cube files (MolDen, VMD, etc).
Last edited by WolverBean on Wed Jul 31, 2013 8:18 pm, edited 1 time in total.