[QE-users] scf error

Satyasiban Dash ph19d005 ph19d005 at smail.iitm.ac.in
Thu Feb 4 10:14:55 CET 2021


Dear members,

I was trying to check the energy convergence with ecutwfc by varying value
of 5 ,from 75 to 110 and the rest of the parameters remaining the same. It
ran well for 115 but crashed for other values
crashed.

This is what I got as error except ecutwfc 115 Ry and ecutrho 1200

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine cdiaghg (4):
     eigenvectors failed to converge
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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