DFT Energy failure during calculation


Click here for full thread
Clicked A Few Times
10:15:13 AM PST - Thu, Dec 27th 2018
Quote:Sean Mar 13th 12:52 pm
Your error message means that the SCF procedure ran out of cycles before convergence was reached. Try added the keyword

maxiter n

to your DFT input block, where n is some integer larger than 30 (the default value)


Dear sean,

I have the same problem, while (iteration 1200) has been used in this case!

dft energy failed 0
------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

   73: task dft

------------------------------------------------------------------------

------------------------------------------------------------------------

This type of error is most commonly associated with calculations not reaching convergence criteria

------------------------------------------------------------------------

would U plz advice me about

Best Regards,