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.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr>
Le 27 févr. 2021 à 15:21, Peter Blaha <pbl...@theochem.tuwien.ac.at
<mailto:pbl...@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.bou...@univ-amu.fr
<mailto:pascal.bou...@univ-amu.fr><mailto:pascal.bou...@univ-amu.fr
<mailto:pascal.bou...@univ-amu.fr>>
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email:bl...@theochem.tuwien.ac.at
<mailto:bl...@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/>
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
