[QE-users] divergence of chi in HP code

[Mpayami]

Fortunately, the problem is resolved  :-)

M. P.


----- Original Message -----
From: Mpayami via users (users at lists.quantum-espresso.org)
Date: 04/02/1402 09:37
To: Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
Subject: [QE-users] divergence of chi in HP code


Dear QE users,
Hi.

I am trying to compute Hubbard parameters using HP code.
However, for some q-point of some atom I get divergence for some components of chi.
I have played with all alphamix, nmix, q_mesh, but did not succeed to manage convergence.
The output is:

      =--------------------------------------------=
             START SOLVING THE LINEAR SYSTEM
      =--------------------------------------------=

      atom #  2   q point #   1   iter #   1
      chi:   1   0.0155052037
      chi:   2  -5.5123136053
      chi:   3   0.0155052037
      chi:   4   5.1960958877
      chi:   5   0.0177200092
      chi:   6   0.0177200092
      chi:   7   0.0177200092
      chi:   8   0.0177200092
      chi:   9   0.0177200092
      chi:  10   0.0177200092
      chi:  11   0.0177200092
      chi:  12   0.0177200092
      Average number of iter. to solve lin. system:   36.2
      Total CPU time :    31.0 s

      atom #  2   q point #   1   iter #   2
      chi:   1  -0.0255548541   residue:    0.0410600578
      chi:   2 **************   residue:  **************
      chi:   3  -0.0255548539   residue:    0.0410600576
      chi:   4 **************   residue:  **************
      chi:   5   0.0155525281   residue:    0.0021674812
      chi:   6   0.0155525281   residue:    0.0021674812

----------------------------------------------------------------------------------------------
Could anybody please help and remind any other convergence switches which may be forgotten?
Any comments is highly appreciated.

Best regards,
Mahmoud


-------------------------------
Mahmoud Payami
NSTRI, AEOI,Tehran, Iran
Email: mpayami at aeoi.org.ir
Phone: +98(0)2182066504
------------------------------------

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