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lev00 和tetr 英文手册 pdf 版(支持VASP, CASTEP,CETEP and SIESTA) 已有2人参与
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至于lev00和tetr怎么用，或者是干什么用的，请参考下面和手册，现在把英文手册分享给大家。Enjoy ---########################## This is a documentation for a package of utilities which have been written (initially at Keele and then continued in London at UCL and KCL) as pre- and post-processing tools for DFT codes working with periodic boundary conditions. At the beginning, DFT codes CASTEP and CETEP were supported. At a later stage a complete support for the VASP code has also been added. Then, the whole structure of the two codes has been reshuffled in order to allow for a more flexible support for other codes and input/output formats. An almost complete support for the SIESTA code has also been added. Recently, as of version 4.1, some basic support for QUICKSTEP has also been added! From version 4.70 partial support for Quantum Espresso was also added in TETR. No manual has been updated yet, I'll do it some time. Hopefully, this is self-explanatory and there is no hurry! The applications (i.e. offered functionality) include: various modifications of the system geometry (e.g. changing lattice vectors, breeding the system (supercells), merging geometries from several files of different formats (e.g. adding a molecule from another file to the surface), constructing a surface cell from a bulk one, terminating it with H atoms, etc.); construction of molecular clusters with specific boundary conditions out of a bulk unit cell; a powerful engine for phonons calculations (molecules and crystals), IR intensity via Born charges; calculations of the electronic Density of States (DOS), plotting of charge and spin total and partial densities, calculating atomic charges, saving the cube format file for gOpenMol contour plotting, etc. an intelligent search for surface states, exploration of the (partial) electronic (spin) density and a lot more! |
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2012-09-19 16:15:11, 651.43 K
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2楼2012-09-19 17:07:49
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