ABINIT Discussion Forums

Dear all

when doing the GW corrctions for few K points followed by their interpolation using the Wannier functions
the program stops with printing in the log file:

mlwfovlp_qp: WARNING
The input *_WFK file of LDA wavefunctions to be converted
to GW quasiparticle wavefunctions MUST have been written in
the run that produced the GW *_KSS file using kssform 3,
the ONLY value of kssform permitted for GW Wannier functions.
Otherwise, the *_QPS file needed here will be inconsistent,
and the output quasiparticle wavefunctions will be garbage.
No internal check that can verify this is presently possible.


listkk : BUG -
The minimum square of dk has negative norm: dksqmn= -1.000000E+00
Action : contact ABINIT group.

It seems that the error here is related on the absence of the XXXi_QPS ( needed on the QP wannier functions) after the standard GW calculations.
Is that true ? and gow to get out from this problem ?

Kind regards,

Hi

I'm not sure what to suggest because not much details of your calculation is provided. Is it possible to see your input file.

Please let me start with this. Basically, in the QP MLWFs calculation, two important ingredients are the *_WFK file and the *_QPS file. Did you have them in place? As the above warning's suggesting, the *_WFK file must be that used for the generation of the *_KSS file, with kssform=3. The *_QPS file is that obtained from the screening and self-consistent GW calculations, prior to the MLWFs calculation. You will get the *_QPS file by imposing, for example, "gwcalctyp =28" (for gw using the plasmon-pole model), in the screening and scgw calculations.

Hope this helps.

Thanusit

Dear Thanusit

Thanks you for your reply

I'm doing the G0W0 calculation for Silicon followed by the interpolation of the band structure within Wannier functions

The problem here is that Abinit does not generate the QPS file in the case of G0W0

http://www.abinit.org/documentation/hel ... tml#getqps

Thanks again.

CHEM

Hi Chem

Sorry, I didn't get your point correctly. In performing qpscgw (abinit/test/wannier90/input/t03.in), there is a QPS file resulted from the 1st SCGW iteration. I think this might be the QPS file corresponding to the G0W0. I may be completely wrong about this but It may be worth having a look. Also, hope someone can give us the right answer.

Kind regards,
Thanusit

Sorry for the late response,

In a G0W0 calculation there the QPS file is not produced.

There are two possibilites:

1) you name the _GW output file as "g0w0".
The code looks for the file "g0w0", if not found then it looks for the QPS file.

2) you can use gwcaltyp 10 to 19, to produce a QPS file.
This procedure should be fine, since no extra Sigma matrix elements are being calculated.



Best
Tonatiun Rangel