Author Topic: Error during GW calculation with symmetry  (Read 4021 times)

fbHRO

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Error during GW calculation with symmetry
« on: September 25, 2023, 03:31:00 PM »
Hi,

I have tried to perform a GW calculation for a transition metal complex using the gw and rigw features. However, whenever I attempted to apply a symmetry to the molecule, I received the following error message, regardless of the applied point group. (every symmetry fails besides c1)

               --------------------------------------------------
               ---------------- full GW response ----------------
               --------------------------------------------------

 starting diagonalization of block: ag  using method 2 (1=QR,2=D&C)
 starting diagonalization of block: b1g using method 2 (1=QR,2=D&C)
 starting diagonalization of block: b2g using method 2 (1=QR,2=D&C)
 starting diagonalization of block: b3g using method 2 (1=QR,2=D&C)
 starting diagonalization of block: au  using method 2 (1=QR,2=D&C)
 starting diagonalization of block: b1u using method 2 (1=QR,2=D&C)
 starting diagonalization of block: b2u using method 2 (1=QR,2=D&C)
 starting diagonalization of block: b3u using method 2 (1=QR,2=D&C)
inconsistency in modtrace:
 module    gw_n6engine_sym exits but current
 module is gw_n6engine

========================
 internal module stack:
------------------------
    escf
    escfgwsetup
    gw_n6engine
========================

 modtrace: inconsistency
 escf ended abnormally

This example is done with d2h symmetry.
Has anyone ever seen this error message? Am I doing something wrong? What should I do to solve this problem?

Regards,
Florian