Error in pw2bgw.x

[yimin ding]

Dear developers and users of BerkeleyGW,

When I use pw2bgw.x to produce WFN files for BGW, I meet the following error:

 
............................    

Using Slab Decomposition
 
     Reading collected, re-writing distributed wavefunctions

     NLCC is present
 lda_plus_u = T, call orthoUwfc()

     Atomic wfc used for Hubbard projectors are orthogonalized

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source            
pw2bgw.x           0000000000D3C16D  Unknown               Unknown  Unknown
libpthread-2.17.s  00002AF35DC796D0  Unknown               Unknown  Unknown
pw2bgw.x           00000000004656D7  orthouwfc_                 92  orthoatwfc.f90
pw2bgw.x           0000000000407D55  MAIN__                    457  pw2bgw.f90
pw2bgw.x           0000000000406BDE  Unknown               Unknown  Unknown
libc-2.17.so       00002AF35E1AA445  __libc_start_main     Unknown  Unknown
pw2bgw.x           0000000000406AE9  Unknown               Unknown  Unknown

....................

And, I perform pw.x calculations with spin-polarised PBE+U method for a 2D material.

Thank you so much if someone already considered this question.

Best,

Yimin Dean 

[Fangzhou Zhao]

Hi Yimin,

From your error message I think maybe the error is at allocating some atomic wavefunctions in the subroutine "orthoatwfc". Maybe it is due to the memory not being enough to allocate a big array, or it may be due to other reasons. Can I ask if you are doing the calculation on a large system? If the system is large, maybe you can first try if there is still the error when doing a smaller calculation? Please let me know if there are further problems. 

Best,

Fangzhou 

Best,

Fangzhou

--
You received this message because you are subscribed to the Google Groups "BerkeleyGW Help" group.
To unsubscribe from this group and stop receiving emails from it, send an email to help+uns...@berkeleygw.org.
To view this discussion on the web visit https://groups.google.com/a/berkeleygw.org/d/msgid/help/8ae311fc-235b-4d2c-b5d5-afcaf72c17cdn%40berkeleygw.org.

--

Fangzhou Zhao

Ph.D. 

Department of Physics

University of California, Berkeley

[yimin ding]

Dear Fangzhou,

Thanks for your reply.

My system has 16 atoms and 148 valance electrons, and it is a AFM system.

I tried my calculation on a node with enough memory, but it failed with the same error.

The version of QE is 7.1 and the version of BGW is 3.0.1.

Any help is appreciated.

Best 

Yimin