[QE-users] PWCOND: NAN/ SIGSEGV

[Ankit Jain]

Dear All,

I am new to PWCOND calculations and I created my input files following the provided examples.
I am trying to do conductance calculation for Metal-conductor-metal system. I am running into SIGSEGV error.

Things I tried:
- running in serial vs parallel and on larger memory machines (16 cpus with 128 gb memory).
- changing ikind in the pwcond.in input from 1 to 2 as my right and left lead are same material.
- setting ikind =2, and bdr = 40 in the input to pwcond.x (40 is my system size in the z-direction)
- setting ikind=2 and bdl =10 and bds = 30 in the pwcond.x input file. In this case, program does not crash but returns NAN as non-zero value of transmittance.

My scf.in, pwcond.in, scf.out and pwcond.out files are attached. The program (pwcond.x) dies with the following error:

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
pwcond.x           0000000000BA019D  Unknown               Unknown  Unknown
libpthread-2.17.s  00007F841B50D6D0  Unknown               Unknown  Unknown
libiomp5.so        00007F841A2F4595  Unknown               Unknown  Unknown
libiomp5.so        00007F841A2F42D4  Unknown               Unknown  Unknown
libiomp5.so        00007F841A2F5F16  Unknown               Unknown  Unknown
libiomp5.so        00007F841A2F6215  Unknown               Unknown  Unknown
libiomp5.so        00007F841A2F6137  Unknown               Unknown  Unknown
libiomp5.so        00007F841A2F60EF  Unknown               Unknown  Unknown
libiomp5.so        00007F841A2F918F  Unknown               Unknown  Unknown
libiomp5.so        00007F841A2F8F3D  Unknown               Unknown  Unknown
libiomp5.so        00007F841A2ED4A3  Unknown               Unknown  Unknown
libiomp5.so        00007F841A2EFD9E  Unknown               Unknown  Unknown
pwcond.x           0000000000BE1FAA  Unknown               Unknown  Unknown
pwcond.x           0000000000418405  compbs_                   439  compbs.f90
pwcond.x           0000000000425A75  do_cond_                  520  do_cond.f90
pwcond.x           000000000042096F  MAIN__                     22  condmain.f90
pwcond.x           000000000040E2EE  Unknown               Unknown  Unknown
libc-2.17.so       00007F841B153445  __libc_start_main     Unknown  Unknown
pwcond.x           000000000040E1E9  Unknown               Unknown  Unknown


Thank You,

Ankit Jain
Postdoctroal Scholar,
DTU Physics,
Denmark.






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