TURBOMOLE Modules > Escf and Egrad

Egrad

(1/1)

Pandiselvi:
Greetings,
         
      I did excited state geometry optimization by using Egrad, But it is not converged, and it shows this type of error



 IRREP   Vector     Eigenvalue           Euclidean residual norm

  a         1   -8.891443378248455D-05    8.659527664755146D-06
            2   -1.861047573492396D-05    8.031813535521496D-06
            3   -1.595153608185248D-05    1.264402558758517D-04

 Cannot deallocate irrep_tensor_pack object that was never fully allocated!

========================
 internal module stack:
------------------------
    egrad
========================

  abnormal termination
 egrad ended abnormally


can you please tell me to sort out this error ????

uwe:
Hello,

this is a strange error message as it a) should only happen if there is a problem with memory consumption and b) at the very end of egrad.

Could you please send the in- and output to the Turbomole support team? Thanks!

Pingping:
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!

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