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看之前，建议先看一下小木虫jpchou的闲聊PROCAR http://muchong.com/bbs/viewthread.php?tid=6657343&fpage=2&target=blank 以下内容【转自科学网黄良锋】,如果涉及到版本，我会立即删帖。 Author: Liang-Feng Huang http://blog.sciencenet.cn/home.php?mod=space&uid=345795&do=blog&id=641013 When we calculate the band dispersions of crystals using density functional theory, the output eigenvalues by a DFT code are always sorted according to their magnitudes, not their symmetry, like: However, in our analysis and colorful plotting, sorting the bands according to their respective symmetries is badly needed. The band dispersions above could be symmetrized by Band_Analysis.x (see below for download and userguide): The code Band_Analysis can symmetrize the band dispersions calculated using VASP (Vienna Ab-initio Simulation Package), and it also can calculate the projections of each orbital on each atom (Ref. [1]). The Band_Analysis code package could be download here: Band_Analysis.tar where an example is also provided. Band_Analysis is written in Fortran 90, and the compiler can be designated in the Makefile (default: ifort). The same algorithm has been used to symmetrize phonon dispersions (code Sort_Phon; click here ). For its implementation, the users could refer to the example or the usage guide below: ************************************************************************* ************************************************************************* Capability of this code: (1) band dispersions (without symmetry) (2) sorting the electronic bands according to their symmetry (3) projection of each electronic state to each atom and orbital Input files needed for each Job: (1) EIGENVAL (2) EIGENVAL+PROCAR(phase included) (2+3) EIGENVAL+PROCAR(phase included) Inputfile format: ++++++++++++++++++++++++++++++++++ &input band_proj = !.true. or .false. (default) band_sym = !.true. or .false. (default) n_atom = ! Number of atoms n_orbit = ! Number orbitals in PROCAR E_fermi = ! Fermi Energy level (default: 0.0 eV) dE = ! Band swapping window (default: 0.3 eV) / ++++++++++++++++++++++++++++++++++ NOTE: (1) Two bands with energy difference larger than dE will not swap. When your band dispersions are not well symmetrized, you'd better increase the k-point number and/or change the value of dE (try some values larger/less than the default 0.3 eV). (2) If E_fermi is set in the input file, the eigen-energies will be subtracted by E_fermi. Execution command: Band_Analysis.x < inputfile_name > outputfile_name ************************************************************************* ************************************************************************* Hope Band_Analysis could be useful for your DFT work. Good Luck! Application of the algorithm: [1] L. F. Huang, B. Grabowski, E. McEniry, D. R. Trinkle, J. Neugebauer, "Importance of Coordination Number and Bond Length Revealed by Electronic Structure Investigations (Editor's Choice Article)", Physica Status Solidi B (2015) DOI: 10.1002/pssb.201552280. |
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2016-07-29 09:55:30, 3.41 M
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obaica4楼
2016-07-29 10:05
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2016-07-30 03:51
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五星好评 顶一下，感谢分享！
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2016-07-30 04:37
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五星好评 顶一下，感谢分享！
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2016-07-30 17:53
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五星好评 顶一下，感谢分享！
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2016-07-31 10:17
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2016-08-01 08:01
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五星好评 顶一下，感谢分享！
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2016-08-01 10:34
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五星好评 顶一下，感谢分享！
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2016-08-01 11:43
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五星好评 顶一下，感谢分享！
