[QE-users] (no subject)

[Fabrizio Cossu]

   Dear QE users,
I have massive problems with converging the phonon scf for a layered TMD
(bulk calculation).
Here are the last lines of the PHONON output

 **************************************************************************
      iter #  95 total cpu time :  3975.1 secs   av.it.:   8.3
      thresh= 4.694E-07 alpha_mix =  0.300 |ddv_scf|^2 =  6.601E-12

      iter #  96 total cpu time :  3987.5 secs   av.it.:   8.3
      thresh= 2.569E-07 alpha_mix =  0.300 |ddv_scf|^2 =  7.102E-12

      iter #  97 total cpu time :  3999.9 secs   av.it.:   9.1
      thresh= 2.665E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.096E-11

      iter #  98 total cpu time :  4011.2 secs   av.it.:   8.4
      thresh= 4.579E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.120E-12

      iter #  99 total cpu time :  4023.8 secs   av.it.:  10.8
      thresh= 1.058E-07 alpha_mix =  0.300 |ddv_scf|^2 =  8.827E-12

      iter # 100 total cpu time :  4035.6 secs   av.it.:   8.9
      thresh= 2.971E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.223E-11

     End of self-consistent calculation

     No convergence has been achieved
 **************************************************************************

The scf hits |ddv_scf|^2 =  7.292E-11 at iteration # 30.
Single layer calculations never had this problem.
The structure has been relaxed up to    "forc_conv_thr                 =
2.0D-5".
This problem never comes out at Gamma, and trying coarser meshes usually
gives no problems with the convergence.
I attach the input and output of the PHONON for reference.
Any help will be highly appreciated.

Thank you in advance,
Fabrizio


-- 

*Fabrizio Cossupostdoctoral fellow at APCTP (Asia Pacific Center for
Theoretical Physics)*,

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