[Wien] Running optics with hybrid functional

[Gavin Abo]

The WIEN2k 19.1 (or 19.2) UG [1] on page 55 under "Starting a 
calculation from another k-mesh" has:

/Do the calculation with the first k-mesh and ”save” it when it is 
finished (do not execute clean_lapw since case.vectorhf should be present)./

 From that, after your scf calculation of step 1 you may need to do a 
"save_lapw".

After that, you may have to refer to section "6.5 KGEN (generates k 
mesh)" starting on page 113.  There is looks like "x kgen -hf" might be 
needed for creating the reduced k-mesh.  However, perhaps there is a way 
to use run_kgenhf_lapw [2] described on page 54 of the UG under "Reduced 
k-mesh for the HF potential" that would be better.  Some experienced 
with "hf" calculations should have better advice then me on that.

Under "Flow in run_lapw -hf" on page 52, it looks like "hf" comes after 
"lapw2" [3].  Since the k-mesh was changed and reduced one to be used, 
probably -newklist and -redklist, seen under section "7.6  HF 
(Calculates the hybrid orbitals and eigenvalues)" on page 136, needs to 
be used simultaneously with hf.

So, I'm thinking the procedure may need to be something like:

1. run_lapw -p -hf -newklist -mode1 -NI
2. save_lapw -d scf


3. x kgen -hf
3.a. x lapw1 -p
3.b. x lapw2 -fermi -hf -p
3.c. x hf -p -newklist -redklist
(or 3. run_kgenhf_lapw -redklist)?


4. x optic -hf -p
5. x joint -hf
6. x kram


[1] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20258.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20264.html

On 2/27/2021 12:39 PM, pboulet wrote:
> Dear Gavin and Peter,
>
> Thank you for your response.
>
> Peter: if I understand correctly, I should run x hf -p between my 
> steps 1 and 2 but with a reduced k-mesh, right?
>
> Thank you
> Best
> Pascal
>
> Pascal Boulet
> —
> /Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/
> University of Aix-Marseille - Avenue Escadrille Normandie Niemen - 
> F-13013 Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>
>
>
>
>
>
>
>
>
>
>> Le 27 févr. 2021 à 15:21, Peter Blaha <pblaha at theochem.tuwien.ac.at 
>> <mailto:pblaha at theochem.tuwien.ac.at>> a écrit :
>>
>> In the individual steps you are missing the most time consuming step:
>> x hf -p
>> Thus you do not have a vectorhf file corresponding to your new k-mesh.
>>
>> I'd use a reduced k-mesh (see hybrid calculations in the UG) to save 
>> time.
>>
>> PS: Please note that the momentum matrix elements for hybrid 
>> calculations are too small due to a missing term and your optics with 
>> hybrid-DFT will be too small (see a recent paper O.Rubel et al., CPC 
>> 261 (2021) 107648 and references therein).
>>
>>
>> Am 27.02.2021 um 14:17 schrieb pboulet:
>>> Dear all,
>>> I am trying to perform an optic calculation with hybrid (HSE) 
>>> functional. The problem I face is that I systematically end up with 
>>> Im(eps)= 0. and Re(eps)=1.0 irrespective of the energy.
>>> The plasma frequencies w_p_xx and w_p_zz are both Nan.
>>> I proceed this way:
>>> 1) Run a SCF calculations with 12x12x12 k-points grid (1728 fbz 
>>> k-points, 163 ibz k-points):
>>> run_lapw -p -hf -newklist -mode1 -i 1 -NI
>>> The run is exceeding the queue limit of 24h so I proceed step by 
>>> step (1step=13h on 288 cores)
>>> 2) Run the optic calculations sequence:
>>> x lapw1 -p
>>> x lapw2 -fermi -hf -p
>>> x optic -hf -p
>>> x joint -hf
>>> x kram
>>> Is there anything wrong in the procedure?
>>> I can provide input/output files if necessary.
>>> Thank you for your help,
>>> Pascal
>>> Pascal Boulet
>>> —
>>> /Professor in computational materials chemistry - DEPARTMENT OF 
>>> CHEMISTRY/
>>> University of Aix-Marseille - Avenue Escadrille Normandie Niemen - 
>>> F-13013 Marseille - FRANCE
>>> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
>>> Email :pascal.boulet at univ-amu.fr 
>>> <mailto:pascal.boulet at univ-amu.fr><mailto:pascal.boulet at univ-amu.fr 
>>> <mailto:pascal.boulet at univ-amu.fr>>
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>>
>> --
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>> Email:blaha at theochem.tuwien.ac.at 
>> <mailto:blaha at theochem.tuwien.ac.at>   WIEN2k:http://www.wien2k.at 
>> <http://www.wien2k.at/>
>> WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at/>
>> -------------------------------------------------------------------------
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