On Wednesday, 5 April 2017 02:52:24 CEST Kanak Datta wrote: > Dear Dr. Paulatto > > Instead of default Davidson diagonalization, I changed to 'CG' and the > error was gone. I did not change anything else. I suppose it would not > change the bandstructrue calculation.
It won't, but it is slower, and it does not explain why you got the error in the first place: probably because of bad input parameters that you do not want to disclose. kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
