Greetings experts, I am trying to run quantum conductance calculations in wannier90 using externally supplied hamiltonian (tran_read_ht = .true.). I am using the wannier90 example of the defective 1D Na chain to understand the transport calculation. However, I am getting the following error while running:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fba89077960 in ??? #1 0x7fba89076ac5 in ??? #2 0x7fba88d6451f in ??? #3 0x7fba892d672f in ??? #4 0x7fba892d8143 in ??? #5 0x7fba892ceaa3 in ??? #6 0x7fba892cee05 in ??? #7 0x55a285d132de in ??? #8 0x55a285c64572 in ??? #9 0x55a285c492d9 in ??? #10 0x55a285c4864e in ??? #11 0x7fba88d4bd8f in ??? #12 0x7fba88d4be3f in ??? #13 0x55a285c48684 in ??? #14 0xffffffffffffffff in ??? Segmentation fault (core dumped) On further debugging, I found out the following: #0 0x00007ffff771072f in ?? () from /lib/x86_64-linux-gnu/libgfortran.so.5 No symbol table info available. #1 0x00007ffff7712144 in ?? () from /lib/x86_64-linux-gnu/libgfortran.so.5 No symbol table info available. #2 0x00007ffff7708aa4 in ?? () from /lib/x86_64-linux-gnu/libgfortran.so.5 No symbol table info available. #3 0x00007ffff7708e06 in ?? () from /lib/x86_64-linux-gnu/libgfortran.so.5 No symbol table info available. #4 0x00005555556222df in __w90_wannier90_readwrite_MOD_w90_wannier90_readwrite_write () No symbol table info available. #5 0x0000555555573573 in __w90_library_MOD_w90_print_info () No symbol table info available. #6 0x00005555555582da in MAIN__ () No symbol table info available. My input file is as follows: num_bands = 39 num_wann = 13 mp_grid : 1 1 1 gamma_only = .true. begin kpoints 0.00 0.00 0.00 end kpoints begin unit_cell_cart ang 42.25 0.00 0.00 0.00 10.00 0.00 0.00 0.00 10.00 end unit_cell_cart begin atoms_frac Na 0.0385 0.5 0.5 Na 0.1154 0.5 0.5 Na 0.1923 0.5 0.5 Na 0.2692 0.5 0.5 Na 0.3462 0.5 0.5 Na 0.4231 0.5 0.5 Na 0.4500 0.5 0.5 Na 0.5769 0.5 0.5 Na 0.6538 0.5 0.5 Na 0.7308 0.5 0.5 Na 0.8077 0.5 0.5 Na 0.8846 0.5 0.5 Na 0.9615 0.5 0.5 end atoms_frac transport = .true. transport_mode = lcr tran_write_ht= .true. tran_read_ht = .true. tran_use_same_lead = .true. tran_win_min = -5.0 tran_win_max = 5.0 tran_energy_step = 0.01 tran_num_ll = 3 tran_num_lc = 3 tran_num_cc = 13 It was running fine before using tran_read_ht = .true. I would be grateful if someone could help me out with this. Yours Sincerely, Yuvam Bhateja Department of Chemistry, Materials and Chemical Engineering "Giulio Natta" Politecnico DI Milano
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