JeromeCCP9
commented
4 months ago Hi suhang20001115!
I cannot reproduce this problem, either with version 3.1.0 nor with the current development branches: when I use
kubo_adpt_smr = false
kubo_smr_fixed_en_width = 0.1the outputs you mention all appear well formed.
Please, could you send a case that demonstrates the problem? Perhaps you could adapt one of the test cases to show the error, then I can attempt to reproduce it? Or else, please could you provide a fuller description of the problem/full inputs?
With many thanks, yours, Jerome Jackson
suhang20001115
Dear all, When I use fixed smear to calculate complex optical conductivity by [kubo_adpt_smr=false] and [kubo_smr_fixed_en_width=0.1] The imaginary part of the optical conductivity diagonal element is obtained normally, but the real part shows NaN ; the real part of the non-diagonal element is obtained normally, but the imaginary part shows NaN. How can I solve it? Here are my input file and two of the output files [wannier90.win] berry = ture berry_task = kubo kubo_freq_max = 6 berry_kmesh = 301 301 1 kubo_adpt_smr = false kubo_smr_fixed_en_width = 0.1 ...... [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 ...... [wannier90-kubo_S_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 ......