HSE06 with yambo

[maymoun mohammad]

Dear developers
I study the optical properties of monolayers, with the yambo code.
I do the calculations by DFT, I find that well the calculations it works, but I want do HSE06+BSE in yambo or I want used HSE06 in yambo; is it valid in it
thank you

[Daniele Varsano]

Dear Mamhoud,
welcome to the forum, please take few minutes to read the rules of this space.
1. Please sign your post with your name and affiliation, you can do once for by filling the signature in the user profile.
2. Post your question in the most appropriate subform. Your question does not seem related with the compilation of the code.

Now, what is possible is to do is a BSE calculation on top of HSE06 while the calculation of GW quasiparticle is not permitted as there are some issues to fix.
So, if you want to calculate BSE spectra on top of HSE ground state is possibile.
The HSE ground state should be calculated with Quantum Espresso.
In order to calculate the dipoles properly when non local Hamiltonian are considered as in this case, the dipoles should be calculated using the covariant algorithm.

Best,

Daniele

[maymoun mohammad]

Dear daniele
Thank you for your quick reply.
yes I already calculate HSE06 by EQ.
and I want to calculate the BSE spectra on top of the HSE06.
Can you give me the procedure to do it?
Thank you



maymoun mohammad, Ph.D.
LS3M Laboratory, Polydisciplinary Faculty of Khouribga, Sultan Moulay

[Daniele Varsano]

Dear Maymoun,

first you need to let yambo allow to consider the HSE ground state. This is done commenting the following line in
./interfaces/p2y/mod_p2y.F

you need to change:

Code: Select all

 call error('Hybrid functional: Only HF,PBE0, B3LYP and GAUPBE allowed')

in

Code: Select all

 !call error('Hybrid functional: Only HF,PBE0, B3LYP and GAUPBE allowed')

Note this is repeated twice in the subroutine at about lines 889 and 929

Then recompile the p2y utility by typing:

Code: Select all

make interfaces

Next you proceed with the p2y and yambo as in all other cases: you can find tutorials on how to use yambo here:
http://www.yambo-code.org/wiki/index.ph ... =Main_Page

As anticipated in the previous post, pay attention to the dipole calculations: there you need to change the algorithms as covariant.

Best,
Daniele

[maymoun mohammad]

dear daniele
thank you for your help
I want to apply a scissor operator to my RPA spectrum which is calculated by DFT.
Can you tell me how to do it

Best regards,
maymoun mohammad, Ph.D.
LS3M Laboratory, Polydisciplinary Faculty of Khouribga, Sultan Moulay

[Daniele Varsano]

Dear Maymoun,

if you want to apply the scissor operator the variable to consider is:

Code: Select all

% XfnQP_E
 0.00000 | 1.000000 | 1.000000 |        # [EXTQP BSK BSS] E parameters  (c/v) eV|adim|adim
 %

here the first number is the correction DeltaE to the DFT gap, the other two numbers provides a stretching of the conduction and valence band respectively.
A simple scissor operator will be:

Code: Select all

% XfnQP_E
 Delta E (eV) | 1.000000 | 1.000000 |        # [EXTQP BSK BSS] E parameters  (c/v) eV|adim|adim
%

If you want to apply a scissor un the building the kernel of the BSE the variable instead is:

Code: Select all

% KfnQP_E
 Delta E (eV) | 1.000000 | 1.000000 |        # [EXTQP BSK BSS] E parameters  (c/v) eV|adim|adim
%

Best,
Daniele

[maymoun mohammad]

dear daniele
thank you for your answer
I do not use the BSE
is it also available for the calculation of the RPA (i.e. scissors + RPA)?

Best regards,
maymoun mohammad, Ph.D.
LS3M Laboratory, Polydisciplinary Faculty of Khouribga, Sultan Moulay

[Daniele Varsano]

Yes,
as stated before you need to use the XfnQP_E variable

Code: Select all

% XfnQP_E
 0.00000 | 1.000000 | 1.000000 |        # [EXTQP BSK BSS] E parameters  (c/v) eV|adim|adim
%

Best,
Daniele

[haseebphysics1]

Dear Dr. Daniele,

In a recent attempt to trying BSE on HSE06 and modifying the p2y interface as mentioned herein lead to the following error while doing p2y on the QE database.

Code: Select all

<---> DBs path set to : .
 <---> detected QE data format : qexsd
 <---> == PWscf v.6.x generated data (QEXSD fmt) ==
 <---> Header/K-points/Energies... done
 <---> Cell data...
 <---> [WARNING]Two or more crystal structures fit the given cell done
 <---> Atomic data... done
 <---> Symmetries...[SI yes]...[I yes]...[-I yes]...[TR no][compute-0-13:29637:0:29637] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
==== backtrace ====
    0  /usr/lib64/libucs.so.0(+0x174f0) [0x7f6074ebc4f0]
    1  /usr/lib64/libucs.so.0(+0x176a2) [0x7f6074ebc6a2]
    2  p2y() [0x122224d]
    3  p2y() [0x50ed7a]
    4  p2y() [0x46d9c7]
    5  p2y() [0x471448]
    6  p2y() [0x54d298]
    7  p2y() [0x409685]
    8  /lib64/libc.so.6(__libc_start_main+0xf5) [0x7f6075bdc555]
    9  p2y() [0x4094a9]
===================
Segmentation fault

The modified "mod_p2y.F" is also attached. There seemed to be no error while compiling using "make interfaces" after tweaking mod_p2y.F

Thanking you,
Haseeb

[Daniele Varsano]

Dear Haseeb,
the problem does not depend on the functional you used as it stops before.
can you post also your scf.in file together with the pseudo potential, or indicate where you downloaded them?

Best,
Daniele