Please send your struct file to my private email for testing.
Am 06.08.2021 um 13:28 schrieb 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
<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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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