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Problem with NEGF calculation Date: 2022/12/14 02:40 Name: Hemant Arora   <Harora@ph.iitr.ac.in> I am trying to calculate the transmission spectra of given example file NEGF-8ZGNR-0.3.dat. First I ran left lead file and then right lead file for .hks files these two files ran successfully. Then I ran the the NEGF-8ZGNR-0.3.dat file and I am getting this error -         mpirun -np 56 openmx NEGF-8ZGNR-0.3.dat . . . .   SCF calculation at MD = 1 ******************************************************* <MD= 1>  Calculation of the overlap matrix <MD= 1>  Calculation of the nonlocal matrix <MD= 1>  Calculation of the VNA projector matrix ******************* MD= 1  SCF= 1 ******************* <TRAN_Set_Electrode_Grid> [login08:151646:0:151646] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x41208) [login08:151648:0:151648] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x48558) [login08:151653:0:151653] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x5a708) ==== backtrace (tid: 151646) ==== 0 0x00000000005f1451 Density_Grid_Copy_B2D()  ???:0 1 0x000000000081e1d0 TRAN_Add_Density_Lead()  ???:0 2 0x0000000000478c3c DFT()  ???:0 3 0x0000000000411b0d main()  ???:0 4 0x0000000000022555 __libc_start_main()  ???:0 5 0x0000000000410f29 _start()  ???:0 I need your help at this stage to know why this error is appearing. Your suggestions may be helpful to us. Thank you. With Regards Hemant

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