[QE-users] hp.x calculations not converging

[Timrov Iurii]

Dear Poonam Sharma,


You can try the following:

- In the PW input, remove "nbnd=120" - this is not needed

- In the PW input, I suggest to specify "conv_thr" in the range from 1.d-10 to 1.d-15

- In the HP input, reduce the q-mesh from 8x8x8 to 2x2x2 (U must be converged w.r.t. the q-mesh, so start with scarce q-meshes)

- In the HP input, try alpha_mix(1)=0.1. If this does not help to converge the calculation, then you can try alpha_mix(1)=0.05.


HTH


Greetings,

Iurii


--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Poonam Kaushik <poonamkaushik40 at gmail.com>
Sent: Monday, September 21, 2020 5:44:20 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] hp.x calculations not converging

Dear Experts,
I am trying to calculate the U parameter for FeS. My scf calculations converging successfully, I am facing converging issue in hp.x calculation. I  am attaching here my input and output files.
https://drive.google.com/drive/folders/1RyQLoedvST6bdxciqJ6w9qWybrLj_-_Z
I'll be very thankful for any help and suggestions.

Thanks and regards,
Poonam Sharma




-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.

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