[QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)

[Iurii TIMROV]

Dear Vahid,


> I am getting large U parameters (~60 and 20eV) for the two species and am trying to figure out if these values are realistic or not.


They are not!


For closed-shell systems the U value is unphysically large: K. Yu and E.A. Carter, J. Chem. Phys. 140, 121105 (2014).

This is a well-known limitation of the current method to determine U.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: Vahid Askarpour <vh261281 at dal.ca>
Sent: Thursday, February 3, 2022 2:57:07 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)

Hi Iurii and Iman,

I tried  your second test (the first test failed) using find_atpert=1 and docc_thr=1.D-15 in my input and the hp.x code perturbed all atoms and the reconstruction error was avoided. I am getting large U parameters (~60 and 20eV) for the two species and am trying to figure out if these values are realistic or not. The new bandgap is ~ 9eV but I was expecting around 3-4eV. The U=0 gap is ~2eV.

Cheers,
Vahid

On Feb 3, 2022, at 9:13 AM, Iurii TIMROV via users <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.



Dear Iman Bezzaoui,

Please remember to sign your posts.

We cannot help if you do not provide enough details about your calculations (QE version, input and output files, etc.).

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
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<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Bezzaoui Iman <imanbezzaoui at gmail.com<mailto:imanbezzaoui at gmail.com>>
Sent: Thursday, February 3, 2022 1:38:08 PM
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
Subject: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)

I’m using DFT+U+V calculation, to calculate the U_Hubbard parameter and V_Hubbard parameter.
I relaxed the symmetry slab of 34 atoms then I'm running SCF calculation but when I’m running in hp.x I find this :
Missing chi element for: na=    32  nb=    19  dist=   6.103609


     Missing chi element for: na=    32  nb=    22  dist=   6.154417


     Missing chi element for: na=    32  nb=    34  dist=   9.335406


     Missing chi element for: na=    34  nb=    20  dist=   8.721532


     Missing chi element for: na=    34  nb=    23  dist=  10.355784


     Missing chi element for: na=    34  nb=    24  dist=  10.355784


     Missing chi element for: na=    34  nb=    30  dist=   9.947637


     Missing chi element for: na=    34  nb=    32  dist=   9.335406


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine reconstruct_full_chi (1):
     Reconstruction problem: some chi were not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


[https://lh3.googleusercontent.com/a-/AOh14GgK3_3VvG6N0BAvJU0qYserAnBe2FiHuKliKV-t=s40]
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