Hi,
when i optimize the system, it reflects back with following error. what might be the error.
I can see time left =-1 in the output file.
Failed to converge in maximum number of steps or available time
---------------------------------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -1476.37986226 -6.5D-05 0.00053 0.00012 0.02389 0.09657 22144.8
dft optimize failed 0
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
how to overcome this
Thanks
karteek
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