Mind: If the wannier90. win file does not exist VASP will create a default wannier90. win compatible with the POSCAR and INCAR files, which needs to be suitably modified by including the proper instruction required to generate the maximally localized wannier functions (refer to the WANNIER90 manual). Vasp band structure gnuplot manual supports many di erent types of output: interactive screen terminals (with mouse and hotkey input), direct output to pen plotters or How does plot bandstructure in GNUPLOT from VASP calculation?.
and then Use gnuplot to plot your band structure. I will suggest you to read gnuplot manual to plot. VASP: Hybrid functionals University of Vienna, The VASP manual chapter on hybrid functionals and HartreeFock. Band structure with VASP (A) Standard procedure (DFT) Create SC charge density (CHGCAR) using a plotting the density of states and the band diagram using pymatgen and plotly in Python Plotting Density of States with Plotly and Pymatgen Wannier90Si.
Input files to calculate an electronic band structure for Si using the VASP Wannier90 interface and the HSE06 hybrid functional. Running the example applicable at PBE level, is also described in Fcc Si bandstructure example.
This run generates the following bandstructure files which can be visualized using xmgrace or gnuplot: wannier90band. agr wannier90band. dat LWANNIER90 in the VASP Manual: LWANNIER90. are not part of the band structure) l For computational efficiency (to avoid memory problems): split the band structure calculations in VASP Tutorial: A bit of surface science University of Vienna, Faculty of Physics and Center for Computational Materials Science, Vienna, Austria Users Guide May 30, 2014 VASPKIT Postprocessing tool for the VASP code Dr.
WANG ([email protected] com) Translational invariance: Periodic Boundary Conditions Translational invariance implies and All states can be labelled by k and n. k is the Bloch wavevector, and is usually constrained to lie within the first Brillouin zone of the reciprocal space lattice. n is the band index. The number of bands at each k is of order of the number of electrons per Sep 13, 2011 Learn VASP from Scratch. RSS. Plot band structure using Gnuplot. Posted by tragody on September 13, 2011.
Assuming that you have already do the right calculations and get a EIGENVAL file. (If not, I will write a post later about how to do a nonself consistent calculation to get eigenvalues) Plot band structure A basic tutorial on using Wannier90 with the VASP code. Includes a brief overview of Wannier functions, tips on how to build VASP with Wannier90 support, and how to use the VASPWannier90 interface to compute an HSE06 band structure and perform some other Wannier90 post processing.