[Wien] Segmentation fault in pairhess with constrains

The update is not yet on the web. (next release). I attach main.f, where the proper initialization of norigs=0 fixes the problem. Oleg Rubel schrieb: Dear Laurence, thank you for the reply. I downloaded the most recent version of pairhess and compared to that I used with 'diff' command.

[Wien] Segmentation fault in pairhess with constrains

Dear Wien2k Users and Developers, I attempt to model a cleaved surface of trigonal selenium terminated by Li atoms using WIEN2k_09.2 (Release 29/9/2009). In the calculation I would like to constrain the position of Se-atoms and let Li-atoms to relax free. I prepared my case.inM accordingly

[Wien] Segmentation fault in pairhess with constrains

I know this bug and I believe it has been cured in the version that is on the web -- please download just pairhess from the web page (I am currently on travel so cannot do this simply). 2009/12/8 Oleg Rubel rubelo at tbh.net: Dear Wien2k Users and Developers, I attempt to model a cleaved

[Wien] Segmentation fault in pairhess with constrains

Dear Laurence, thank you for the reply. I downloaded the most recent version of pairhess and compared to that I used with 'diff' command. I did not find any differences except for the compiler options. Anyway, I recompiled the just downloaded pairhess with the options suggested and tried it.