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Re: Lkind="full"
Posted: Wed Sep 01, 2021 1:32 pm
by Xiaoming Wang
Dear Davide,
Davide Sangalli wrote: ↑Wed Sep 01, 2021 11:54 am
1 - removing the t-rev, did it change only the dispersion with Lkind="full" or also with Lkind="Lbar"?
It changed the dispersion with both.
Davide Sangalli wrote: ↑Wed Sep 01, 2021 11:54 am
2 - is the epsilon obtained with "Lbar" the same as the one obtained with "full"?
No
Best,
Xiaoming
Re: Lkind="full"
Posted: Wed Sep 01, 2021 5:53 pm
by Davide Sangalli
Thanks. I'm still checking point 1.
For point 2, the two should coincide in the "coupling" case (and I think also in the "resonant" case).
Instead in the "retarded" case the eps obtained with the Lkind="full" procedure does not make much sense.
Best,
D.
Re: Lkind="full"
Posted: Wed Sep 01, 2021 6:23 pm
by Xiaoming Wang
Hi Davide,
Here is what I obtained for epsilon with Lbar and Lfull ( resonant case)
Capture.PNG
And the eigenvalues for Lbar
Code: Select all
2.2026873 0.35157913E-09 1.0000000
2.20345712 0.190970852E-3 2.00000000
2.20741916 0.242707565E-8 3.00000000
2.2080593 0.89593766E-09 4.0000000
2.21173120 1.00000000 5.00000000
2.21229005 0.153034243E-7 6.00000000
2.2589130 0.11822803E-10 7.0000000
2.2991512 0.47022434E-12 8.0000000
For Lfull
Code: Select all
2.2026865 0.27045106E-12 1.0000000
2.20345855 0.563315552E-6 2.00000000
2.2074187 0.49781387E-13 3.0000000
2.2080586 0.61604606E-12 4.0000000
2.2122898 0.43542668E-12 5.0000000
2.2589135 0.46481737E-12 6.0000000
2.2991514 0.14118894E-12 7.0000000
2.36617661 0.999999940 8.00000000
Best,
Xiaoming
Re: Lkind="full"
Posted: Wed Sep 01, 2021 7:30 pm
by Daniele Varsano
Dear xiaomimg,
Thanks for reporting. This is without symmetries, right? So, it seems there is still something not working properly.
Best,
Daniele
Re: Lkind="full"
Posted: Thu Sep 02, 2021 4:10 am
by Xiaoming Wang
Dear Daniele,
Yes, I set 'noinv=T' in the nscf input and all the k points were calculated.
Best,
Xiaoming