Differences
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| Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
| gem [2012/03/28 13:16] – tate | gem [2012/04/16 22:14] – tate | ||
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| * all computers in Weniger 412 + 497 (currently >30) can run // | * all computers in Weniger 412 + 497 (currently >30) can run // | ||
| * It is free and it can run on your Mac and Windows machines too. | * It is free and it can run on your Mac and Windows machines too. | ||
| - | * //gem// has graphics (2D/ | + | * //gem// has graphics (2D/ |
| * No need to access all parameters of flair. You can concentrate on the important ones. | * No need to access all parameters of flair. You can concentrate on the important ones. | ||
| Line 56: | Line 56: | ||
| * add yours ... | * add yours ... | ||
| - | ==== From the instructor' | + | ==== From the instructor' |
| I would like the students to learn to use a real research tool that will be useful to them as they pursue research in solid state physics as experimentalists (as most will become). | I would like the students to learn to use a real research tool that will be useful to them as they pursue research in solid state physics as experimentalists (as most will become). | ||
| Line 62: | Line 62: | ||
| Important things that should NOT be black-box: | Important things that should NOT be black-box: | ||
| - | * learn to interpret a cif file (at least find the lattice positions, lattice parameters, and know what's important) | + | * learn to interpret a cif file (at least find the lattice positions, lattice parameters, and know what's important) |
| * Be able to monitor the convergence process | * Be able to monitor the convergence process | ||
| * Plot the density of states, partial density of states - same breakdown as in Wien (including interstitial) | * Plot the density of states, partial density of states - same breakdown as in Wien (including interstitial) | ||
| - | * Plot the spaghetti diagram | + | * Understand that the size of the atom radii matters, and be able to find out how many electrons are " |
| * Know the difference between core states and valence electron states | * Know the difference between core states and valence electron states | ||
| - | * Be able to choose a k-path as in x-crysden | + | * Understand that the density of k-points is important and how to choose so that accuracy is maximized and computation time is minimized. |
| + | * Plot the band structure (" | ||
| - | Things that should be black-box, but aren't in Wien: | + | Things that //should// be black-box, but //aren't// in Wien: |
| * swapping the k-files for DoS and spaghetti should be automatic | * swapping the k-files for DoS and spaghetti should be automatic | ||
| * fewer error messages | * fewer error messages | ||
| Line 81: | Line 82: | ||
| * Be able to plot electron density (need a sub list here to see how automated this should be) | * Be able to plot electron density (need a sub list here to see how automated this should be) | ||
| * Be able to plot Fermi surface (need a sub list here to see how automated this should be) | * Be able to plot Fermi surface (need a sub list here to see how automated this should be) | ||
| + | * find total energy minimum, and hence optimize lattice constants | ||
