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【奖励】本帖被评价32次，作者obaica增加金币 24.2 个

obaica

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[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.

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