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.
Regards Kanak _______________________________________ Kanak Datta Graduate Student Electrical Engineering and Computer Science University of Michigan, Ann Arbor On Tue, Apr 4, 2017 at 4:02 AM, Lorenzo Paulatto < [email protected]> wrote: > On mardi 4 avril 2017 03:22:26 CEST Kanak Datta wrote: > > Dear researchers > > Dear Kanak, > it is very likely that you put the atoms in the wrong positions. > > kind regards > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Université Paris 6 > phone: +33 (0)1 442 79822 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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