[Wannier] how to calculate fermi surface with VASP and WANNIER90

刘仕晨 20134208031 at stu.suda.edu.cn
Wed Jan 29 11:24:30 CET 2014

Dear All:

    I've just started to use the wannier90 code, and having a little problem. so, I would appreciate very much if you could give me a little bit of suggestions.
    I want to know how to calculate fermi surface with VASP and WANNIER90, I failed to get a good result for some metals.
    It is my steps:
    1. run scf with VASP
    INCAR : 
             LWANNIER90 = .TRUE.
            Gamma-centered Monkhorst-Pack grid
            20  20  20
            0   0   0
    2. run wannier90.x
    num_wann =    24  ! set to NBANDS by VASP

    use_bloch_phases = T
    num_iter = 10000
    num_print_cycles = 500
    fermi_energy = 2.51449163
    fermi_surface_plot = true
    fermi_surface_num_points = 50

    mp_grid =    20    20    20
    I'm looking forward to hearing your suggestions. Thanks.
Best Shi-Chen Liu

Address: Department of Physics, Soochow University, No. 001, Shizi Road, Suzhou, Jiangsu province, China
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