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
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