[Wannier] Error in Band structure calculations using wannier

Abdul Jalil abdul at mail.ustc.edu.cn
Fri Mar 30 15:05:47 CEST 2018

Dear Users

I am trying to calculate bandstructur using wannier90 but I am facing same problem number of time.I am exactly following the same procedure as given in example about Si,
1. Calculate the wavefunctions at the PBE (GGA) level.
2. Copy the `WAVECAR` file from the first step, and recalculate the wavefunctions using the HSE06.
3. This part involves three separate steps:
 * Copy the `WAVECAR` file from #2 and re-run VASP with `LWANNIER90 = .TRUE.`; VASP will generate several files needed by Wannier90, and will add missing information to the `wannier90.win` file.
The scf,HSE and results of wanniers are attached ,The band structure is not looking well,secondly KPOINT setting given below are also missing from wannier90.win files.You are requsted to please suggest solution.Thanks in advance!restart = plotbands_plot = truebegin kpoint_path  L  0.50000  0.50000 0.50000  G  0.00000  0.00000 0.00000  G  0.00000  0.00000 0.00000  X  0.50000  0.00000 0.50000  X  0.50000  0.00000 0.50000  W  0.50000  0.25000 0.75000  W  0.50000  0.25000 0.75000  G  0.00000  0.00000 0.00000

Best Regards
Abdul Jalil
PhD Student
Department of Material Science & Engineering
University of Science and Technology 
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