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Bad header for columns in OUTCAR for GW0

Posted: Wed Aug 01, 2012 4:36 am
by hess8
When I run GW0 (5.2.12) with LSELFENERGY = . TRUE., at the end of OUTCAR I see the following

k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation

-50.0000000 -31.6820042 31.6668530
-49.5000000 -30.1105818 31.9501657
-49.0000000 -28.5770463 32.1229192
-48.5000000 -26.9885399 32.2580519
etc.

This goes on for about 20 pages.

The header is obviously wrong. What is this info? Where can I find the self energy vs w?

Bad header for columns in OUTCAR for GW0

Posted: Thu Aug 02, 2012 12:19 am
by hess8
OK I see by looking into the code that the problem is line 1582 in screened_2e.F.

It is currently
1 FORMAT(/' k-point ',I3,' :',3X,3F10.4/ &
& ' band No. band energies occupation '/)

And should be something like:

1 FORMAT(/' k-point ',I3,' :',3X,3F10.4/ &
& ' Omega. Real(Selfenergy) Imag(Selfenergy) '/)