[Wannier] Error in postw90.x when calculate the complex optical conductivity

[中国科大 苏航]

Dear developer and Wannier90 community,I am using postw90.x(wannier90 version 2.1.0) to calculate the complex optical conductivity. When I use 0.1 eV fixed smear by setting [kubo_adpt_smr = false] and [kubo_smr_fixed_en_width = 0.1], Regardless of the type of smear used，The imaginary part of the diagonal element of the optical conductivity can be obtained normally, but the real part displays NaN; the real part of the non-diagonal element can be obtained normally, but the imaginary part displays NaN.When I use [kubo_adpt_smr = true],All the real and imaginary parts can be obtained normally, but the literature that I repeated uses a fixed smear of 0.1 eV, and the results of the adaptive smear calculation are not correct with the literature.How can I solve this situation? Here are the wannier90.win  file and two of the output files.[wannier90.win]num_bands = 176 exclude_bands = 1-80 num_wann = 156 dis_win_min = -5.818 dis_win_max = 3.682 dis_froz_min = -5.818 dis_froz_max = 3.382 dis_num_iter = 200 num_iter = 200 num_print_cycles = 10 spinors = .true. guiding_centres = true begin projections Nb : d I : p end projectionsfermi_energy = 0.682berry = ture berry_task = kubo kubo_freq_max = 6 berry_kmesh = 301 301 1 kubo_adpt_smr = false kubo_smr_fixed_en_width = 0.1 berry_curv_adpt_kmesh = 5 berry_curv_adpt_kmesh_thresh = 100.0 ......[wannier90-kubo_S_xx.dat]  0.00000000E+00             NaN   -0.47332911E-14   0.10000000E-01             NaN   -0.59389050E+01   0.20000000E-01             NaN   -0.11879968E+02   0.30000000E-01             NaN   -0.17825352E+02   0.40000000E-01             NaN   -0.23777232E+02   0.50000000E-01             NaN   -0.29737798E+02   0.60000000E-01             NaN   -0.35709265E+02   0.70000000E-01             NaN   -0.41693873E+02   0.80000000E-01             NaN   -0.47693899E+02   0.90000000E-01             NaN   -0.53711658E+02.......[wannier90-kubo_A_xy.dat]  0.00000000E+00  -0.41968789E-01             NaN   0.10000000E-01  -0.41877977E-01             NaN   0.20000000E-01  -0.41605482E-01             NaN   0.30000000E-01  -0.41151120E-01             NaN   0.40000000E-01  -0.40514583E-01             NaN   0.50000000E-01  -0.39695433E-01             NaN   0.60000000E-01  -0.38693095E-01             NaN   0.70000000E-01  -0.37506843E-01             NaN   0.80000000E-01  -0.36135788E-01             NaN   0.90000000E-01  -0.34578853E-01             NaN   0.10000000E+00  -0.32834746E-01             NaN......Thank you
Su Hang
University of Science and Technology of China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20240418/261e888e/attachment.html>