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Re: HSE06 with yambo
Posted: Sat Jun 19, 2021 2:35 pm
by haseebphysics1
Dear Dr. Daniele,
The scf in and out files are attached.
Here I just changed the functional type to HSE and did not introduce any hybrid parameters (to tackle divergence problem) and vacuum thing.
The Scalar PPs were taken from PseudoDojo.
Thanks,
Re: HSE06 with yambo
Posted: Sat Jun 19, 2021 5:30 pm
by Daniele Varsano
Dear Haseeb,
we will take a look.
Just for your info: when using HSE06 in QE you need to specify the divergence treatment as "gygi-baldereschi" while the vacuum treatment can be handled just adding enough vacuum.
Pseudo dojo pseudo potential are not optimal for hybrid functional calculation as you can see for the QE output:
BEWARE: nonlinear core correction is not consistent with hybrid XC
for the same reason they are not consistent with Many Body calculation, so I suggest you to use sg15 pseudpopontentials (
http://www.quantum-simulation.org/potentials/sg15_oncv/).
In any case, the problem you are facing seems not related with the functional and pseudo.
Best,
Daniele
Re: HSE06 with yambo
Posted: Tue Jun 22, 2021 4:30 pm
by haseebphysics1
Dear Dr. Daniele,
Sorry for disturbing you again with the same query!
I just want to know, what should I do to circumvent the above-mentioned issue (Optics with HSE06 using Yambo)?
I checked the older version (4.5), which also yielded the same error! So, is it something in re-compiling p2y interface?
Thanks again,
Re: HSE06 with yambo
Posted: Wed Jun 23, 2021 8:46 am
by Daniele Varsano
Dear Haseeb,
unfortunately I still did not find the time to reproduce your error.
I hope to find it soon and I will be back to you asap.
Best,
Daniele
Re: HSE06 with yambo
Posted: Wed Jun 23, 2021 12:02 pm
by haseebphysics1
Alright, dear Dr. Daniele. Thanks for your time and help.
Re: HSE06 with yambo
Posted: Tue Jul 27, 2021 4:29 pm
by Daniele Varsano
Dear Haseeb,
sorry for the very late reply.
I had a look to your problem.
You can overcome it by:
1) in QE use input_dft="HSE" instead of HSE06
2) next in Yambo you need to change the following lines in:
/interfaces/p2y/mod_p2y.F
subroutine get_xc
Code: Select all
- & XC_FACTOR,XC_HYB_GGA_XC_GAUPBE,XC_HYB_GGA_XC_PBEH,XC_HYB_GGA_XC_B3LYP
+& XC_FACTOR,XC_HYB_GGA_XC_GAUPBE,XC_HYB_GGA_XC_PBEH,XC_HYB_GGA_XC_B3LYP,XC_HYB_GGA_XC_HSE06
around line 911:
Code: Select all
- & GS_xc_FUNCTIONAL==XC_HYB_GGA_XC_B3LYP*XC_FACTOR.or.GS_xc_FUNCTIONAL==0) then
+ & GS_xc_FUNCTIONAL==XC_HYB_GGA_XC_B3LYP*XC_FACTOR.or.&
+ & GS_xc_FUNCTIONAL==XC_HYB_GGA_XC_HSE06*XC_FACTOR.or.GS_xc_FUNCTIONAL==0) then
where "-" is remove and "+" is add lines.
essentially you need to define XC_HYB_GGA_XC_HSE06 and include the GS_xc_FUNCTIONAL==XC_HYB_GGA_XC_HSE06*XC_FACTOR condition in the if statement.
Then recompile "make p2y" and it should work correctly.
If you have problem please post it again.
Best,
Daniele
Re: HSE06 with yambo
Posted: Tue Jul 27, 2021 6:35 pm
by haseebphysics1
Dear Daniele,
sorry for the very late reply.
No, it's okay!! Thanks for the help, in fact.
In terms of the procedure, I tried this and p2y worked perfectly fine! So, thanks again!