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

[Iurii TIMROV]

Dear Iman Bezzaoui,


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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> on behalf of Bezzaoui Iman <imanbezzaoui at gmail.com>
Sent: Thursday, February 3, 2022 1:38:08 PM
To: 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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