| 查看: 5584 | 回复: 50 | |||||||
| 【奖励】 本帖被评价32次，作者obaica增加金币 24.2 个 | |||||||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||||||
[资源]
轨道分辩能带图小程序【分享】【转】
|
|||||||
|
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. |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com - 附件 1 : Band_Analysis.tar
2016-07-29 09:55:30, 3.41 M
» 收录本帖的淘帖专辑推荐
 精华网帖收集 | 工具与工具书 | 量化软件 | 计算仿真 |
| vasp讨论帖子 |
» 猜你喜欢
求调剂，一志愿 南京航空航天大学 ，080500材料科学与工程学硕，总分289分
已经有9人回复
-
材料科学与工程求调剂
已经有8人回复
-
一志愿大连理工大学材料求调剂
已经有3人回复
-
一志愿北化085600材料专硕275|有文章专利｜求调剂
已经有9人回复
-
材料求调剂 一志愿哈工大总分298分，前三科223分
已经有8人回复
-
274求调剂
已经有3人回复
-
合肥区域性重点一本招收调剂
已经有4人回复
-
085600材料与化工调剂
已经有10人回复
-
22408 359分调剂
已经有7人回复
-
抱歉
已经有4人回复
23楼2016-08-02 20:56:42
5楼2016-07-29 10:51:16
简单回复
obaica4楼
2016-07-29 10:05
回复
2016-07-30 03:51
回复
五星好评 顶一下，感谢分享！
jimsmart7楼
2016-07-30 04:37
回复
五星好评 顶一下，感谢分享！
杨寻8楼
2016-07-30 17:53
回复
五星好评 顶一下，感谢分享！
obaica10楼
2016-07-31 10:17
回复
obaica11楼
2016-07-31 10:17
回复
201121001712楼
2016-08-01 08:01
回复
五星好评 顶一下，感谢分享！
bashan13楼
2016-08-01 10:34
回复
五星好评 顶一下，感谢分享！
suxin_phy14楼
2016-08-01 11:43
回复
五星好评 顶一下，感谢分享！
