01.06.2013 16:10, wasim raja Mondal wrote:
I doing volumn optimization example for TiC as you
told. But I am getting the following error:
DSTART ENDS
clmextrapol_lapw has generated a new test5.clmsum
LAPW0 END
NN - Error
stop error
ERROR status in test5_vol_-10.0
Almost certainly that you had conducted first stages of volume
optimization, that is vol___0.0, vol__-5.0, vol___5.0 or the like. And
when you had come to a smaller volume you have received the error which
means that atomic spheres start overlapping. To make calculation at this
volume you need to decrease the radii.
(There should be a total-energy jump after this procedure, so the
volume-energy curve should have a kink at this volume).
Best regards
Lyudmila Dobysheva
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