writing selfenergy in SCGW

[feihoon]

Dear all,

I am trying to write selfenergy within certain energy range in GW or SCGW calculation, and I found out that the LSELFENERGY tag did not work out.
After some effort to figure out the reason of the failure, I noticed that the tag has been changed to SELFENERGY instead of LSELFENERGY.
And also, it seems that some of the lines in the code stops the work intentionally when the SELFENERGY tag is turned on.

So I changed that part in the source code and it turned out that the selfenergy calculation in eigenvalue-only updated GW schemes(G0W0,GW0,GW)
works just fine.

But when it comes to wavefunction-updated GW schemes like SCGW or SCGW0, I am still completely lost.

The symptom is that the VASP simply stops when ALGO = SCGW and SELFENERGY = .T. , without giving any error messages in stdout or OUTCAR.
Could you suggest any solutions or bypass for the problem?
Thanks.

[admin]

Yes the tag LSELFENERGY is changed to SELFENERGY.
The combination ALGO=SCGW and SELFENERGY=.T. is incompatible.
Do the calculation in two steps:
1/ ALGO = SCGW gives you WAVECAR
2/ ALGO = GW0 and SELFENERGY =.T. gives you the selfenergy.