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Escf and Egrad / Re: Egrad
« Last post by Pingping on Today at 04:54:41 PM »hi!
I recently encountered the same error message:
Warning! No convergence within 35 iterations.
Unless you have specified a very low $escfiterlimit/$forceiterlimit,
this is a reason to worry!
IRREP Vector Eigenvalue Euclidean residual norm
a 1 1.174219598903526D-01 2.005914809903496D-04
cannot deallocate irrep_tensor_pack object that was never fully allocated!
========================
internal module stack:
------------------------
egrad
========================
abnormal termination
egrad ended abnormally
error in gradient step (1)
I put the attachment underneath,Look forward to your reply. Thank you!
I recently encountered the same error message:
Warning! No convergence within 35 iterations.
Unless you have specified a very low $escfiterlimit/$forceiterlimit,
this is a reason to worry!
IRREP Vector Eigenvalue Euclidean residual norm
a 1 1.174219598903526D-01 2.005914809903496D-04
cannot deallocate irrep_tensor_pack object that was never fully allocated!
========================
internal module stack:
------------------------
egrad
========================
abnormal termination
egrad ended abnormally
error in gradient step (1)
I put the attachment underneath,Look forward to your reply. Thank you!