Thank you so much! I'm trying to become a computational chemist; this video series taught me a lot useful stuff about coding in python! I also watched a bunch of your VESTA tutorial videos as well; they were also extremely informative.
Thank you so much for your wonderful tutorial!! It helped a lot. Just one comment, in the scf cycle function, where it reads molecular terms "S, T, Vne, G" should be "S, T, Vne, Vee" I look forward to have amazing new videos soon :)
I have a question regarding powder diffraction simulation in VESTA. When a .cif file is converted to .xyz and then to .vasp, the xrd simulation is showing wrong peaks. Same issue shows up when I copy the coordinates from .xyz to .vasp file while adding vacuum. I followed the following two tutorials of yours as examples:-(1) ruclips.net/video/wItM_vvDXLk/видео.html (2) ruclips.net/video/j076eQLotmg/видео.html Following both of the tutorials, I constructed the structures and simulated them in Powder Diffraction simulator in VESTA, but still the results gave wrong peaks. This issue with powder diffraction only creeps up when I convert the cif file to .xyz or copy coordinates from .xyz to .vasp file. Kindly shed some light into this issue.
Thank you so much! I'm trying to become a computational chemist; this video series taught me a lot useful stuff about coding in python! I also watched a bunch of your VESTA tutorial videos as well; they were also extremely informative.
Thank you so much for your wonderful tutorial!! It helped a lot.
Just one comment, in the scf cycle function, where it reads molecular terms
"S, T, Vne, G" should be "S, T, Vne, Vee"
I look forward to have amazing new videos soon :)
Please include H20 , it will be verf helpful
Man do you plan to do DFT code?
Great work! I have a question. How can this be a Hartree-fock calculation if the wave function is not a Slater determinant? Where does spin enter?
Hi, Can you add another video about constructing defective materials like defective MOF with VESTA?
Excellent video!
Thanks!!
Great vid.. many thanks, Sir. But, nuceelar-nuceelar :)
I have a question regarding powder diffraction simulation in VESTA. When a .cif file is converted to .xyz and then to .vasp, the xrd simulation is showing wrong peaks. Same issue shows up when I copy the coordinates from .xyz to .vasp file while adding vacuum. I followed the following two tutorials of yours as examples:-(1) ruclips.net/video/wItM_vvDXLk/видео.html
(2) ruclips.net/video/j076eQLotmg/видео.html
Following both of the tutorials, I constructed the structures and simulated them in Powder Diffraction simulator in VESTA, but still the results gave wrong peaks. This issue with powder diffraction only creeps up when I convert the cif file to .xyz or copy coordinates from .xyz to .vasp file. Kindly shed some light into this issue.