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

[O'Brien, Christopher John]

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?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240613/e2ea33ba/attachment.html>