TURBOMOLE Modules => Escf and Egrad => Topic started by: Pandiselvi on September 15, 2021, 07:16:33 AM

Title: Egrad
Post by: Pandiselvi on September 15, 2021, 07:16:33 AM
      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:

  abnormal termination
 egrad ended abnormally

can you please tell me to sort out this error ????
Title: Re: Egrad
Post by: uwe on September 15, 2021, 03:47:11 PM

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!