[QE-users] HP.x does not produce Chi files if computing Q-points separately

[Matteo Cococcioni]

Dear Chris,

before calling hp.x with compute_hp = .true., you have to run it with
sum_pertq = .true.. This step is exactly what allows the code to build the
chis from summing over the response at specific q-points.
Here is the excerpt from INPUT_HP:

sum_pertq LOGICAL
*Default:* .false.
*See:* start_q <https://www.quantum-espresso.org/Doc/INPUT_HP.html#start_q>,
last_q <https://www.quantum-espresso.org/Doc/INPUT_HP.html#last_q>,
perturb_only_atom
<https://www.quantum-espresso.org/Doc/INPUT_HP.html#perturb_only_atom>

If it is set to .true. then the HP code will collect
pieces of the response occupation matrices for all
q points. This variable should be used only whenstart_q
<https://www.quantum-espresso.org/Doc/INPUT_HP.html#start_q>, last_q
<https://www.quantum-espresso.org/Doc/INPUT_HP.html#last_q> and
perturb_only_atom
<https://www.quantum-espresso.org/Doc/INPUT_HP.html#perturb_only_atom>
are used.



Matteo



Il giorno gio 13 giu 2024 alle ore 23:08 O'Brien, Christopher John via
users <users at lists.quantum-espresso.org> ha scritto:

> QE Users & Devs,
>
> I am attempting to use the linear-response calculation of U values (hp.x).
> This operation can take a lot of time, so much that my job times out before
> it finished. I’ve attempted to divide the job into q-points using the
> `start_q` and `last_q` options.
>
>
>
> However, when I do this, I will not get `chi` files when I attempt to
> calculate the linear response U value for any range of q-points using the
> input:
>
>
>
> &inputhp
>
>     prefix="test",
>
>     outdir="./",
>
>     nq1 = 3,
>
>     nq2 = 3,
>
>     nq3 = 3,
>
>     start_q = 11,
>
>     last_q = 14,
>
>     !find_atpert = 2,
>
>     perturb_only_atom(2) = .TRUE.
>
>     thresh_init = 0.01,
>
>     alpha_mix = 0.1,
>
>     conv_thr_chi=5.0e-6,
>
>     iverbosity = 2,
>
>     compute_hp = .FALSE.
>
> /
>
>
>
> In my HP folder I only see “test.dns.pert_1.q_11.dat” and “test.hub*” and
> “test.mixd*” files.
>
>
>
> After completing all of the qpoint calculations and attempting to run HP.x
> with `compute_hp=.TRUE.` the code informs me that I’m missing “chi” files.
>
>
>
> What am I missing to get this to work?
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>


-- 
Matteo Cococcioni
Department of Physics
University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococcioni at unipv.it
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240614/fbeeab28/attachment.html>