Re: [Wien] Possible bug in recent version of nn?

Hi, I can confirm the problem (only with gfortran, does not appear with ifort). There is an uninitialized variable iz, which in a write statement could cause a problem (if not set to zero). Fortunately the problem occurs only for single atoms in huge unit cells and with gfortran. Fix:

Re: [Wien] Possible bug in recent version of nn?

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

[Wien] Possible bug in recent version of nn?

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: