Differences
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| gem [2011/05/27 14:44] – schneider | gem [2020/03/06 09:12] (current) – external edit 127.0.0.1 | ||
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| - | ====== | + | ====== |
| - | The purpose of this page is to solicit input/ | + | Guenter' |
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| + | The purpose of this page is to solicit input/ | ||
| ==== Strengths of Wien 2K ==== | ==== Strengths of Wien 2K ==== | ||
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| * web interface not always easy or intuitive (gs) | * web interface not always easy or intuitive (gs) | ||
| * if the defaults don't work you need to consult a very extensive handbook which was not written for beginners (gs) | * if the defaults don't work you need to consult a very extensive handbook which was not written for beginners (gs) | ||
| - | * there is no //graded// access to the input parameters. You have to go through all of them every single time. A scheme // | + | * there is no //graded// access to the input parameters. You have to go through all of them every single time. A scheme |
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| * not easy to figure out what is calculated besides the basics (band structure, DOS, Fermi energy) For example Wien 2K calculates the magnetic moment of a ferromagnetic material but you need to figure out yourself where you can find this number (gs) | * not easy to figure out what is calculated besides the basics (band structure, DOS, Fermi energy) For example Wien 2K calculates the magnetic moment of a ferromagnetic material but you need to figure out yourself where you can find this number (gs) | ||
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| On top of //gem// we will build a web interface unless I hear from you that that is really not needed. A web interface (really a form based interface) will always be limited in its scope (or really expensive) but there is always //gem// the python layer to access more interesting data. | On top of //gem// we will build a web interface unless I hear from you that that is really not needed. A web interface (really a form based interface) will always be limited in its scope (or really expensive) but there is always //gem// the python layer to access more interesting data. | ||
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| + | ==== Current features of gem+flair not present in Wien 2K ==== | ||
| * 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. | ||
| ==== Wishlist ===== | ==== Wishlist ===== | ||
| - | This your change | + | This is your chance |
| * What features would you like to see? | * What features would you like to see? | ||
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| * Something you tried to do but couldn' | * Something you tried to do but couldn' | ||
| * add yours ... | * add yours ... | ||
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| + | ==== 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). | ||
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| + | There must be a reasonable compromise between frustration (a barrier right now) and a black box (no learning). | ||
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| + | 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) and set up a structure from crystallographic information. | ||
| + | * Be able to monitor the convergence process | ||
| + | * Plot the density of states, partial density of states - same breakdown as in Wien (including interstitial) | ||
| + | * 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 | ||
| + | * 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 (" | ||
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| + | Things that //should// be black-box, but // | ||
| + | * swapping the k-files for DoS and spaghetti should be automatic | ||
| + | * fewer error messages | ||
| + | * pointing and clicking through the scf is pointless | ||
| + | * Having to find the Fermi energy and manually substitute it in one file is bad | ||
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| + | Capabilities of the new program | ||
| + | * Be able to calculate magnetic moments (need a sub list here to see how automated this should be) | ||
| + | * Be able to calculate optical absorption (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) | ||
| + | * find total energy minimum, and hence optimize lattice constants | ||
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