Dear Pawe? I think there is no reason why your calculations for large systems shouldnt work, else than the obvious memory problem. Please monitor the memory usage and adjust the resources accordingly.
Note that in GIPAW, many arrays with size (# of planewaves, # of bands) and (#band, #band) are allocated. This easily increases the memory required compared to a correspoinding pw.x calculation. But yes i think it is a good idea to print some estimate of the memory required at the beginning of the run, similar to pw.x emine kucukbenli, phd student, sissa, italy ps: I think your "conv_thr = 1.d-6 " is a bit too loose to get good enough wavefunctions for GIPAW. ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by Horde http://www.horde.org/
