ABINIT Discussion Forums

Dear All,

I run a gw calculation but the kss file is not written. From log file I got:

Calculating and writing out Kohn-Sham electronic Structure file
Using diagonalized wavefunctions and energies (kssform=1)

Additional amount of memory required by "outkss" routine= 895.51 Mbytes.

Sorting g-vecs for an output of states on an unique "big" PW basis.

remove_inversion: WARNING -
Removing inversion related symmetrie from initial set
The inversion was not found in the symmetries list.
Program uses the original set of symmetries

Subroutine Unknown:0:WARNING
Non-symmorphic operations still remain in the symmetries list
Program does not stop but _KSS file will not be created...
-P-0000 leave_test : synchronization done...

If you have any suggestion, please tell me. Thanks in advance for your reply!

Best regards,
Xueping Jiang

Hello,

You can try to set symmorphi to 0 while using kssform 1 or you can use kssform 3 (which is recommended, especially if your system is large)

David