[Wien] Possible bug in recent version of nn?

[SM Alay-e-Abbas]

Dear WIEN2k mailing list,


While computing atomic energies using a large fcc cell (→
http://www.wien2k.at/reg_user/faq/cohesive_energies.html) with WIEN2k 21, I
have encountered the following during the execution of the nn program:

------------------------------------------------------------------------------------------------------------------------

Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.


Backtrace for this error:

#0 0x15425d0e132a

#1 0x15425d0e0503

#2 0x15425c97603f

#3 0x15425d2627f8

#4 0x15425d263bca

#5 0x15425d25b07c

#6 0x15425d25b6dc

#7 0x55d75388641a

#8 0x55d753881fbe

#9 0x15425c958bf6

#10 0x55d753881fe9

#11 0xffffffffffffffff

Segmentation fault (core dumped)

0.019u 0.000s 0:03.11 0.3% 0+0k 0+24io 0pf+0w

error: command /home/WIEN2k/nn nn.def failed

stop error


This only happens for cell parameters greater than 15.5 Bohr (or NN-DIST *>*
11 Bohrs). Replacing the current nn program with an older version solves
the problem for me. Is there a bug in the recent version of nn?


Best Regards,


Alay-e-Abbas
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