[Pw_forum] Convergence problem

vparkash at mtu.edu vparkash at mtu.edu
Wed Aug 29 07:42:10 CEST 2007


Hi Everyone...

This may be a bit newbie type question, but I can seem to figure it out,
so please help me out

I'm trying to do a scf type calculation, and the output first converges,
and the all of a sudden, the error shoots up.I checked up the manual and
the reason this happens is that apparently my system is metallic, which
may indeed be the case. The remedy that was suggested was to include
broadening and increase the number of bands.

I'm using PWgui for creating the input file....apparently I cant figure
out how do you do either of these using PWgui

Thanks

Vidur



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