[QE-users] Phonon Calculation erroneous

[Offermans Willem]

Dear Quantum Espresso friends,

I’m running a phonon calculation and all seems to run well.

But mode 5 cannot converge:

<snip>
...
    Pert. #  1: Fermi energy shift (Ry) =    -2.5081E-03     1.6156E-27

      iter #  63 total cpu time : 26867.7 secs   av.it.:  23.9
      thresh= 1.297E-06 alpha_mix =  0.100 |ddv_scf|^2 =  6.099E-11

     End of self-consistent calculation

     Convergence has been achieved


     Representation #  5 mode #   5

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ry) =    -1.7279E-02     0.0000E+00

      iter #   1 total cpu time : 26946.8 secs   av.it.:  15.7
      thresh= 1.000E-02 alpha_mix =  0.100 |ddv_scf|^2 =  3.581E-06
     kpoint   1 ibnd  99 solve_linter: root not converged  1.031E-03

     Pert. #  1: Fermi energy shift (Ry) =    -7.0043E-02     0.0000E+00

      iter #   2 total cpu time : 27058.6 secs   av.it.:  33.4
      thresh= 1.892E-04 alpha_mix =  0.100 |ddv_scf|^2 =  2.379E-04

     Pert. #  1: Fermi energy shift (Ry) =    -5.5995E-02     0.0000E+00

      iter #   3 total cpu time : 27143.0 secs   av.it.:  20.6
      thresh= 1.542E-03 alpha_mix =  0.100 |ddv_scf|^2 =  3.080E-05

     Pert. #  1: Fermi energy shift (Ry) =    -1.9838E-03     0.0000E+00

      iter #   4 total cpu time : 27233.3 secs   av.it.:  23.0
      thresh= 5.550E-04 alpha_mix =  0.100 |ddv_scf|^2 =  3.693E-06
     kpoint   1 ibnd  99 solve_linter: root not converged  4.283E-04

     Pert. #  1: Fermi energy shift (Ry) =     3.4490E-03     0.0000E+00

      iter #   5 total cpu time : 27335.3 secs   av.it.:  28.2
      thresh= 1.922E-04 alpha_mix =  0.100 |ddv_scf|^2 =  2.869E-05

     Pert. #  1: Fermi energy shift (Ry) =    -1.0061E-02     0.0000E+00

      iter #   6 total cpu time : 27426.0 secs   av.it.:  23.5

…

     Pert. #  1: Fermi energy shift (Ry) =    -2.7921E-02     0.0000E+00

      iter #  98 total cpu time : 36344.4 secs   av.it.:  29.4
      thresh= 1.701E-04 alpha_mix =  0.100 |ddv_scf|^2 =  6.016E-06
     kpoint   1 ibnd  99 solve_linter: root not converged  9.021E-04

     Pert. #  1: Fermi energy shift (Ry) =     2.8328E-03     0.0000E+00

      iter #  99 total cpu time : 36444.3 secs   av.it.:  27.6
      thresh= 2.453E-04 alpha_mix =  0.100 |ddv_scf|^2 =  1.921E-05

     Pert. #  1: Fermi energy shift (Ry) =     2.4610E-02     0.0000E+00

      iter # 100 total cpu time : 36536.3 secs   av.it.:  23.9
      thresh= 4.382E-04 alpha_mix =  0.100 |ddv_scf|^2 =  1.317E-05

     End of self-consistent calculation

     No convergence has been achieved
</snip>

As you might notice, the second value of Fermi energy shift remains  0.0000E+00.

What does it mean?

On request, I can send you the input files.




Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

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