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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

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  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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