system-shutdown automatically
Posted: Wed Jun 15, 2005 1:12 pm
After 20 ionic steps, the surface relaxation calculation is automatically stopped. Error massage is attached as below:
20 F= -.68277137E+02 E0= -.68272811E+02 d E =-.140470E-01 mag= 11.1515
curvature: 0.00 expect dE= 0.219-310 dE for cont linesearch 0.213-310
ZBRENT: fatal internal in brackting
system-shutdown; contact gK immediately
what really happened? Anybody encounted the same problem before?
Tiger-paw
20 F= -.68277137E+02 E0= -.68272811E+02 d E =-.140470E-01 mag= 11.1515
curvature: 0.00 expect dE= 0.219-310 dE for cont linesearch 0.213-310
ZBRENT: fatal internal in brackting
system-shutdown; contact gK immediately
what really happened? Anybody encounted the same problem before?
Tiger-paw