Some problem :
1)After correct relaxation and static scf caculation ,i want to do band DOS and band structure ,but i have always get the following warning :
WARNING :stress and forces are not correct
why ? and if this warning will affect results ?
2)when relaxation, I have got message :ZBRENT: fatal internal in brackting system-shutdown; contact gK immediately
Could you tell me reason ?
3)and have got :ZBRENT: can't locate minimum, use default step . will this affect results ?
WARNING :stress and forces are not correct
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WARNING :stress and forces are not correct
Last edited by forwordom on Fri Nov 24, 2006 12:28 pm, edited 1 time in total.
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WARNING :stress and forces are not correct
this has been discussed in the forum before,
1) if the k-mesh is changed, the read SCF charge density is not the self-consistent charge density for that new k-sampling set.
2) this means that the next geometry step could not be predicted,
please check
-- the relaxation history of your run (XDATCAR), maybe the first ionic step gave unresonable results, in that case decrease POTIM
-- check if your convergence parameter (EDIFFG) was chosen reasonably.
3) check if the system converged to a resonable solution (TOTEN smaller than for the geometries before that warning was written). It depends on the potential hypersurface of your system, one cannot say without looking at the numbers.
1) if the k-mesh is changed, the read SCF charge density is not the self-consistent charge density for that new k-sampling set.
2) this means that the next geometry step could not be predicted,
please check
-- the relaxation history of your run (XDATCAR), maybe the first ionic step gave unresonable results, in that case decrease POTIM
-- check if your convergence parameter (EDIFFG) was chosen reasonably.
3) check if the system converged to a resonable solution (TOTEN smaller than for the geometries before that warning was written). It depends on the potential hypersurface of your system, one cannot say without looking at the numbers.
Last edited by admin on Mon Nov 27, 2006 9:19 am, edited 1 time in total.